From 66c854e54eb1dbfb4239a58d0456be0f3728d853 Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Tue, 4 Apr 2023 14:42:25 +0200 Subject: [PATCH 001/153] MALA inference runs, but new density format crashes the coord_array call --- .gitignore | 4 + app.py | 14 +- mala_inference.py | 106 +- models/Be.pbe-n-rrkjus_psl.1.0.0.UPF | 6391 ++++++++++++++++++++++++++ models/Be_model.zip | Bin 0 -> 42618 bytes script/Be2_model.iscaler.pkl | Bin 3393 -> 0 bytes script/Be2_model.network.pth | Bin 42129 -> 0 bytes script/Be2_model.oscaler.pkl | Bin 2636 -> 0 bytes script/Be2_model.params.json | 178 - 9 files changed, 6423 insertions(+), 270 deletions(-) create mode 100644 models/Be.pbe-n-rrkjus_psl.1.0.0.UPF create mode 100644 models/Be_model.zip delete mode 100644 script/Be2_model.iscaler.pkl delete mode 100644 script/Be2_model.network.pth delete mode 100644 script/Be2_model.oscaler.pkl delete mode 100644 script/Be2_model.params.json diff --git a/.gitignore b/.gitignore index 032dc88..000d021 100644 --- a/.gitignore +++ b/.gitignore @@ -2,3 +2,7 @@ /lammps_log.tmp /upload /.idea +mala.pw.scf.in +CRASH +lammps* + diff --git a/app.py b/app.py index 8e4cb06..838ced9 100644 --- a/app.py +++ b/app.py @@ -3,7 +3,7 @@ import dash_uploader -import mala_inference +from mala_inference import run_mala_prediction import dash import dash_bootstrap_components as dbc @@ -31,7 +31,7 @@ {'label': "Solid beryllium at room temperature (298K)", 'value': "Be|298"}, {'label': "Solid aluminium at room temperature (298K)", 'value': "Al|298"}, {'label': "Liquid/solid Aluminium at the melting point (933K)", 'value': "Al|933"}, - {'label': "Solid Aluminium from 100K to 933K (500K, editable)", 'value': "Al|[100,933]"}, + {'label': "Solid Aluminium from 100K to 933K (100K, editable)", 'value': "Al|[100,933]"}, ] @@ -1060,12 +1060,12 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): # (a) GET DATA FROM MALA (/ inference script) + print("Running MALA-Inference. Passing: ", read_atoms, " and model-choice: ", model_and_temp) - # TODO: This should pass the ASE-read Atom-objs and the dropdown-chosen Cell-info to MALA - # mala_data = mala_inference.results(read_atoms, model_and_temp) - mala_data = mala_inference.results - # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' - # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) + mala_data = run_mala_prediction(read_atoms, model_and_temp) + + # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' + # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) density = mala_data['density'] coord_arr = np.column_stack( diff --git a/mala_inference.py b/mala_inference.py index be8ee89..ba3bce8 100644 --- a/mala_inference.py +++ b/mala_inference.py @@ -4,16 +4,15 @@ import numpy as np # Set up the path to the model. -Be2_parameters_path = "/home/maxyyy/PycharmProjects/mala/app/script/Be2_model.params.json" -Be2_weights_path = "/home/maxyyy/PycharmProjects/mala/app/script/Be2_model.network.pth" -Be2_iscaler_path = "/home/maxyyy/PycharmProjects/mala/app/script/Be2_model.iscaler.pkl" -Be2_oscaler_path = "/home/maxyyy/PycharmProjects/mala/app/script/Be2_model.oscaler.pkl" +model_paths = { + "Be|298": "Be_model", + "Al|298": None, + "Al|933": None, + "Al|[100,933]": None, +} -def run_mala_prediction(atoms_to_predict, parameters_path, - weights_path, iscaler_path, oscaler_path, - number_of_electrons_per_atom=4, temperature=298, - save_density_cube_as=None): +def run_mala_prediction(atoms_to_predict, model_and_temp): """ Perform a MALA prediction for an ase.Atoms object. @@ -22,26 +21,9 @@ def run_mala_prediction(atoms_to_predict, parameters_path, atoms_to_predict : ase.Atoms Atoms for which to perform the prediction. - parameters_path : string - Path to the parameters.json file for MALA. - - weights_path : string - Path to the parameters.json file for MALA. - - iscaler_path : string - Path to the file containing the NN weights. - - oscaler_path : string - Path to the file containing the output scaler coefficients. - - number_of_electrons_per_atom : int - Path to the parameters.json file for MALA. - - temperature : float - Path to the parameters.json file for MALA. - - save_density_cube_as : string - When not None, the density will also be saved to this file. + model_and_temp : dict + A dictionary containing the name of the model to use and the + temperature at which to run inference on. Returns ------- @@ -64,65 +46,19 @@ def run_mala_prediction(atoms_to_predict, parameters_path, "energy_grid": The energy grid on which the DOS is supposed to be plotted. """ - new_parameters = mala.Parameters.load_from_file(parameters_path) - new_parameters.targets.target_type = "LDOS" - new_parameters.targets.ldos_gridsize = 11 - new_parameters.targets.ldos_gridspacing_ev = 2.5 - new_parameters.targets.ldos_gridoffset_ev = -5 - new_parameters.running.inference_data_grid = [18, 18, 27] - - new_parameters.descriptors.descriptor_type = "SNAP" - new_parameters.descriptors.twojmax = 10 - new_parameters.descriptors.rcutfac = 4.67637 - new_parameters.descriptors.lammps_compute_file = "/home/maxyyy/PycharmProjects/mala/mala/descriptors/in.bgrid.python" - iscaler = mala.DataScaler.load_from_file(iscaler_path) - oscaler = mala.DataScaler.load_from_file(oscaler_path) - - inference_data_handler = mala.DataHandler(new_parameters, - input_data_scaler=iscaler, - output_data_scaler=oscaler) - - new_network = mala.Network.load_from_file(new_parameters, weights_path) - predictor = mala.Predictor(new_parameters, new_network, - inference_data_handler) + parameters, network, data_handler, predictor = mala.Predictor.load_run( + model_paths[model_and_temp["name"]], path="./models") + predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) - ldos = predictor.predict_for_atoms(atoms_to_predict) - ldos_calculator: mala.LDOS = inference_data_handler.target_calculator - - ldos_calculator.number_of_electrons = number_of_electrons_per_atom - ldos_calculator.temperature_K = temperature - - fermi_energy = ldos_calculator.get_self_consistent_fermi_energy_ev(ldos) - - band_energy = ldos_calculator. \ - get_band_energy(ldos, fermi_energy_eV=fermi_energy) - - # TODO: Get full total energy. - total_energy = 0.0 - density = ldos_calculator.get_density(ldos, fermi_energy_ev=fermi_energy) - density = np.reshape(density, new_parameters.running.inference_data_grid) - if save_density_cube_as is not None: - density_calculator = mala.Density.from_ldos(ldos_calculator) - density_calculator.write_as_cube(save_density_cube_as, density) - - density_of_states = ldos_calculator.get_density_of_states(ldos) - energy_grid = ldos_calculator.get_energy_grid() + ldos_calculator = predictor.target_calculator + ldos_calculator.read_from_array(predicted_ldos) results = { - "band_energy": band_energy, - "total_energy": total_energy, - "density": density, - "density_of_states": density_of_states, - "energy_grid": energy_grid, + "band_energy": ldos_calculator.band_energy, + "total_energy": ldos_calculator.total_energy, + "density": ldos_calculator.density, + "density_of_states": ldos_calculator.density_of_states, + "energy_grid": ldos_calculator.energy_grid, } - return results -# For testing. -from ase.io import read -atoms = read("/home/maxyyy/PycharmProjects/examples/Be2/training_data/" - "Be_snapshot1.out") - -# Actually run the prediction. -results = run_mala_prediction(atoms, Be2_parameters_path, Be2_weights_path, - Be2_iscaler_path, Be2_oscaler_path, - save_density_cube_as="Be2_density.cube") \ No newline at end of file + return results diff --git 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a/script/Be2_model.oscaler.pkl b/script/Be2_model.oscaler.pkl deleted file mode 100644 index 9790525685f4b044797594084d329a6c4e2a9343..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2636 zcmds(J#W)M7{{H&ZH1Fog{=}ujL8x;iIdncL8C6_wOzcR)78E-MvgD{;y{rig`rZ5 zy!Dvi128c25%?~A1OyU1j?>aeO%=AbH`uznzaQWI^gRE&vHtOqp-ozHua84q^|8b~ z9Qk1o?N2&LcsL|nB}NCPcC*fjs=QYtRZfbrAgD(<9a3K%Cx$#25Ft5ytdix3a)_yt zwMhshB*eu$)s?c5so*FnbqSU+C+JNe2+S|_366wHN|JJ~S4FW5Lg?N>ob1Ix=p#uY zK{*=M)d{R(HIoT=;eDc#bre$Uqb{d?w09th0M*v7asGo5{{FoE^Zx5EFE*;<{L>!= zc#fD>cGrQyfKy358loZLBA^k=fxumbnJ|ztB#1+&=0VYiysvYHMj&`V=+#vui!ahUd zN!TWEEk5Ty;l%F*o&;2t9VJ1Z=tBBJ_14P0+t-|)4g5@VF?v(&CG>h5XN3Cr?ad%$ zwN2A*EkIwMS#a`7g z+wEGjK9ftiIbL`V?Kx1N?tXoENj~+1Y3XfUXGm77*08MB>@hb7(wX)gq;KCl j4=#dK@^B Date: Wed, 5 Apr 2023 11:31:01 +0200 Subject: [PATCH 002/153] MALA inference runs fully now --- app.py | 5 ++--- mala_inference.py | 7 ++++++- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/app.py b/app.py index 838ced9..cf6421b 100644 --- a/app.py +++ b/app.py @@ -554,7 +554,7 @@ html.Div([html.H1([indent.join('Welcome')], className='greetings'), html.H1([indent.join('To')], className='greetings'), html.H1([indent.join('MALA')], className='greetings'), - html.Div('Upload a .cube-File for MALA to process', className='greetings', ), + html.Div('Upload a file containing atomic positions for MALA to process', className='greetings', ), html.Div('Then choose a style for plotting', className='greetings', )]), ], style={'width': 'content-min', 'margin-top': '20vh'}) @@ -1566,8 +1566,7 @@ def update_bot_canv(f_data, state): # take the first band_en = f_data['MALA_DATA']['band_energy'] total_en = f_data['MALA_DATA']['total_energy'] - fermi_en = 0 - # TODO: add Fermi-Energy here as soon as MALA's Inference delivers that too + fermi_en = f_data['MALA_DATA']['fermi_energy'] else: fig = px.scatter() diff --git a/mala_inference.py b/mala_inference.py index ba3bce8..b6e3f9a 100644 --- a/mala_inference.py +++ b/mala_inference.py @@ -50,15 +50,20 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): model_paths[model_and_temp["name"]], path="./models") predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) + ldos_calculator: mala.LDOS ldos_calculator = predictor.target_calculator ldos_calculator.read_from_array(predicted_ldos) results = { "band_energy": ldos_calculator.band_energy, "total_energy": ldos_calculator.total_energy, - "density": ldos_calculator.density, + + # Reshaping for plotting. + "density": np.reshape(ldos_calculator.density, + ldos_calculator.grid_dimensions), "density_of_states": ldos_calculator.density_of_states, "energy_grid": ldos_calculator.energy_grid, + "fermi_energy": ldos_calculator.fermi_energy } return results From 25fe51711639a38391d0471e5541189d7c2ec781 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 7 Apr 2023 20:08:57 +0200 Subject: [PATCH 003/153] removed upload-component's fileformat-restriction; added 'UnknownFileTypeError'-exception to catch these new upload-errors | added collapsable for list of uploaded atoms --- app.py | 65 ++++++++++++++++++++++++++++++++++++++++++++++------------ 1 file changed, 52 insertions(+), 13 deletions(-) diff --git a/app.py b/app.py index cf6421b..87c6884 100644 --- a/app.py +++ b/app.py @@ -239,8 +239,10 @@ ), # dash-uploader component (not vanilla) - du.Upload(id="upload-data", text="Drag & Drop or Click to select", - filetypes=list(ase.io.formats.ioformats.keys())), + du.Upload(id="upload-data", text="Drag & Drop or Click to select"), + # Can't manage to extract list of ASE-supported extensions from these IOFormats in: + # print(ase.io.formats.ioformats), + # -> property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons) html.Div("Awaiting upload..", id='output-upload-state', style={'margin': '2px', "font-size": "0.85em", 'textAlign': 'center'}), @@ -267,9 +269,27 @@ dbc.ModalBody([ html.H6("The File you uploaded contained information of the following Atoms: "), html.Br(), + + + dbc.Card(html.H6(children=[dbc.Row([dbc.Col(width=1), dbc.Col('List of Atoms', width=10), dbc.Col("⌃", width=1, id="open-atom-list-arrow")])], style={'margin': '5px'}, id="open-atom-list", n_clicks=0), + style={"text-align": "center"}), + dbc.Collapse( + dbc.Card(dbc.CardBody( # Upload Section + [ atoms_table, html.P("Tick all the Atoms you want to use to send to MALA (Default: All checked).\nSee below for a " "pre-render of the chosen Atom-positions:"), + ] + + )), + id="collapse-atom-list", + style={"max-height": "30rem"}, + is_open=True, + ), + + + + dcc.Graph(id="atoms-preview"), html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem'}), @@ -646,6 +666,23 @@ def toggle_plot_choice(n_header, page_state, data, is_open): # end of sidebar_l collapses +# Modal collapsable +# sidebar_l collapses +@app.callback( + Output("collapse-atom-list", "is_open"), + Output("open-atom-list-arrow", "children"), + Input("open-atom-list", "n_clicks"), + Input("collapse-atom-list", "is_open"), + prevent_initial_call=True, +) +def toggle_upload(n_header, is_open): + txt = "⌃" + if n_header: + if is_open: + txt = "⌄" + return not is_open, txt + + # BOTTOM bar callbacks @app.callback( @@ -889,10 +926,16 @@ def updatePageState(trig1, trig2, trig3, state): # DASH-UPLOADER # after file-upload, return upload-status (if successful) and dict with file-path and upload-id (for future verif?) +def upload_exception(): + print("excepted file error") + return None, "File not supported", dash.no_update, dash.no_update, "upload-failure" + # = FILE NOT SUPPORTED AS ASE INPUT (some formats listed in supported-files for ase are output only. This will only be filtered here) + + @du.callback( output=[Output("output-upload-state", "children"), Output("UP_STORE", "data"), Output("atom-limit-warning", "is_open"), Output("atoms_list", "children"), Output("atoms-preview", "figure"), Output("upload-data", "className")], - id="upload-data", + id="upload-data" ) def upload_callback(status): # <------- NEW: du.UploadStatus """ @@ -907,7 +950,6 @@ def upload_callback(status): # <------- NEW: du.UploadStatus atoms-preview: Figure previewing ASE-read Atoms upload-data: Changing border-color of this component according to upload-status """ - UP_STORE = {"ID": status.upload_id, "PATH": str(status.latest_file.resolve())} LIMIT_EXCEEDED = False fig = go.Figure() @@ -923,15 +965,12 @@ def upload_callback(status): # <------- NEW: du.UploadStatus fig = go.Scatter3d(name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], z=[atom.z for atom in r_atoms], mode='markers') border_style = "upload-success" - # ValueError exception for not supported formats (not yet filtered by upload-component) + + # ValueError or File not sup. - exception for not supported formats (not yet filtered by upload-component) except ValueError: - # = FILE NOT SUPPORTED AS ASE INPUT (some formats listed in supported-files for ase are output only. This will only be filtered here) - r_atoms = None - UPDATE_TEXT = "File not supported" - UP_STORE = dash.no_update - table_rows = dash.no_update - border_style = "upload-failure" - # display WARNING for long calculation-time + r_atoms, UPDATE_TEXT, UP_STORE, table_rows, border_style = upload_exception() + except ase.io.formats.UnknownFileTypeError: + r_atoms, UPDATE_TEXT, UP_STORE, table_rows, border_style = upload_exception() return UPDATE_TEXT, UP_STORE, LIMIT_EXCEEDED, table_rows, go.Figure(fig), border_style # END DASH UPLOADER @@ -1644,4 +1683,4 @@ def toggle_offcanvas_l(n1, is_open): # END OF CALLBACKS FOR SIDEBAR if __name__ == '__main__': - app.run_server(debug=True, port=8051) + app.run_server(debug=True, port=8050) From aeddbfb7aaac60c2d1b00fc9603d0e56cf04fda7 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 7 Apr 2023 20:51:30 +0200 Subject: [PATCH 004/153] removed explicit type-check for .cube --- app.py | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/app.py b/app.py index 87c6884..46ae4be 100644 --- a/app.py +++ b/app.py @@ -1089,12 +1089,9 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): filepath = upload["PATH"] # ASE.reading to receive ATOMS-objs, to pass to MALA-inference - # 1 explicit type-check, bc ASE uses a different read function for .cubes (returns DATA & ATOMS) - if filepath.endswith(".cube"): - read_data, read_atoms = read_cube_data(filepath) - else: + # no ValueError Exception needed, bc this is done directly on upload - read_atoms = ase.io.read(filepath) + read_atoms = ase.io.read(filepath) From 23c43b75ee639ad1f17db4a5702c5172cfc2a948 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 7 Apr 2023 21:55:28 +0200 Subject: [PATCH 005/153] updated for full inference-implementation --- README.md | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/README.md b/README.md index 6e4a822..6a4d348 100644 --- a/README.md +++ b/README.md @@ -1,13 +1,10 @@ # malaWeb Web app to visualize on-the-fly MALA predictions. -Note: So far, this only renders test-data for BE2. NOT the data that is uploaded. -There is only a file-format-check for ASE-readability happening. If successful, a hardcoded inference-script is run. -The atoms listed in the upload-popup are read from file though. # Installation: -- MALA needs to be installed together with Lammps +- MALA, LAMMPS and QE need to be installed - When using Anaconda for MALA: - conda install -c conda-forge dash - conda install -c conda-forge dash-bootstrap-components From 37ded86a8aae87a98e781e6c9179417c8879412e Mon Sep 17 00:00:00 2001 From: yyyxam Date: Sun, 9 Apr 2023 13:28:55 +0200 Subject: [PATCH 006/153] removed old imports --- app.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/app.py b/app.py index 46ae4be..bddc10a 100644 --- a/app.py +++ b/app.py @@ -1,7 +1,4 @@ # IMPORTS -import base64 - -import dash_uploader from mala_inference import run_mala_prediction import dash @@ -20,7 +17,6 @@ # I/O import ase.io -from ase.io.cube import read_cube_data import dash_uploader as du # CONSTANTS @@ -242,7 +238,7 @@ du.Upload(id="upload-data", text="Drag & Drop or Click to select"), # Can't manage to extract list of ASE-supported extensions from these IOFormats in: # print(ase.io.formats.ioformats), - # -> property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons) + # -> TODO property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons) html.Div("Awaiting upload..", id='output-upload-state', style={'margin': '2px', "font-size": "0.85em", 'textAlign': 'center'}), From 9e0748fc2c2c30d5b5bbe0dda86812e10b0b6287 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Sun, 9 Apr 2023 15:01:28 +0200 Subject: [PATCH 007/153] input-temperature now cast to float before storing; now passing temperature in inference script --- app.py | 2 +- mala_inference.py | 3 +-- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/app.py b/app.py index bddc10a..e1e8233 100644 --- a/app.py +++ b/app.py @@ -1079,7 +1079,7 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): return None print("UpdateDF started") - model_and_temp = {'name': model_choice, 'temperature': temp_choice} + model_and_temp = {'name': model_choice, 'temperature': float(temp_choice)} print(model_and_temp) upID = upload["ID"] filepath = upload["PATH"] diff --git a/mala_inference.py b/mala_inference.py index b6e3f9a..8d3a5b9 100644 --- a/mala_inference.py +++ b/mala_inference.py @@ -48,8 +48,7 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): """ parameters, network, data_handler, predictor = mala.Predictor.load_run( model_paths[model_and_temp["name"]], path="./models") - predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) - + predicted_ldos = predictor.predict_for_atoms(atoms_to_predict, temperature=model_and_temp["temperature"]) ldos_calculator: mala.LDOS ldos_calculator = predictor.target_calculator ldos_calculator.read_from_array(predicted_ldos) From 83aac02c1f3f1d5499a533735d4ae85df170cf04 Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Fri, 14 Apr 2023 13:14:34 +0200 Subject: [PATCH 008/153] Added debug model (so debugging can be done without LAMMPS and QE) --- app.py | 1 + mala_inference.py | 56 +++++++++++++++++++++++++++++------------------ 2 files changed, 36 insertions(+), 21 deletions(-) diff --git a/app.py b/app.py index 46ae4be..25b0343 100644 --- a/app.py +++ b/app.py @@ -32,6 +32,7 @@ {'label': "Solid aluminium at room temperature (298K)", 'value': "Al|298"}, {'label': "Liquid/solid Aluminium at the melting point (933K)", 'value': "Al|933"}, {'label': "Solid Aluminium from 100K to 933K (100K, editable)", 'value': "Al|[100,933]"}, + {'label': "Debug", 'value': "Debug|0"}, ] diff --git a/mala_inference.py b/mala_inference.py index b6e3f9a..1055863 100644 --- a/mala_inference.py +++ b/mala_inference.py @@ -9,6 +9,7 @@ "Al|298": None, "Al|933": None, "Al|[100,933]": None, + "Debug|0": None, } @@ -46,24 +47,37 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): "energy_grid": The energy grid on which the DOS is supposed to be plotted. """ - parameters, network, data_handler, predictor = mala.Predictor.load_run( - model_paths[model_and_temp["name"]], path="./models") - predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) - - ldos_calculator: mala.LDOS - ldos_calculator = predictor.target_calculator - ldos_calculator.read_from_array(predicted_ldos) - - results = { - "band_energy": ldos_calculator.band_energy, - "total_energy": ldos_calculator.total_energy, - - # Reshaping for plotting. - "density": np.reshape(ldos_calculator.density, - ldos_calculator.grid_dimensions), - "density_of_states": ldos_calculator.density_of_states, - "energy_grid": ldos_calculator.energy_grid, - "fermi_energy": ldos_calculator.fermi_energy - } - - return results + if model_and_temp["name"] == "Debug|0": + results = { + "band_energy": 123.0, + "total_energy": 456.0, + + # Reshaping for plotting. + "density": np.random.random([20, 20, 20]), + "density_of_states": [0.0, 1.0, 2.0, 3.0, 4.0], + "energy_grid": [0.0, 1.0, 2.0, 3.0, 4.0], + "fermi_energy": 789.0 + } + return results + else: + parameters, network, data_handler, predictor = mala.Predictor.load_run( + model_paths[model_and_temp["name"]], path="./models") + predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) + + ldos_calculator: mala.LDOS + ldos_calculator = predictor.target_calculator + ldos_calculator.read_from_array(predicted_ldos) + + results = { + "band_energy": ldos_calculator.band_energy, + "total_energy": ldos_calculator.total_energy, + + # Reshaping for plotting. + "density": np.reshape(ldos_calculator.density, + ldos_calculator.grid_dimensions), + "density_of_states": ldos_calculator.density_of_states, + "energy_grid": ldos_calculator.energy_grid, + "fermi_energy": ldos_calculator.fermi_energy + } + + return results From d9fab5aa73a996ea76416af290d5416683d847e7 Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Fri, 14 Apr 2023 13:40:32 +0200 Subject: [PATCH 009/153] Got rid of .cube file dependence for inference --- Be2_density.cube | 1628 --------------------------------------------- app.py | 49 +- mala_inference.py | 13 +- 3 files changed, 24 insertions(+), 1666 deletions(-) delete mode 100644 Be2_density.cube diff --git a/Be2_density.cube b/Be2_density.cube deleted file mode 100644 index cf9aa97..0000000 --- a/Be2_density.cube +++ /dev/null @@ -1,1628 +0,0 @@ - Cubefile created by cubetools.py - source: none - 2 0.000000 0.000000 0.000000 - 18 0.237247 0.000000 0.000000 - 18 -0.118624 0.205462 0.000000 - 27 0.000000 0.000000 0.249855 - 4 4.000000 2.744487 0.575519 5.060990 - 4 4.000000 -0.609261 3.122800 1.685102 - 3.19413E-02 3.20176E-02 3.32315E-02 3.46213E-02 3.63462E-02 3.75998E-02 - 3.84637E-02 3.86295E-02 3.81110E-02 3.69102E-02 3.52820E-02 3.38650E-02 - 3.26419E-02 3.18762E-02 3.18762E-02 3.26419E-02 3.38650E-02 3.52820E-02 - 3.69102E-02 3.81110E-02 3.86295E-02 3.84637E-02 3.75998E-02 3.63462E-02 - 3.46213E-02 3.32315E-02 3.20176E-02 - 3.19189E-02 3.18963E-02 3.28463E-02 3.40442E-02 3.54962E-02 3.67559E-02 - 3.76580E-02 3.78120E-02 3.71957E-02 3.61668E-02 3.47056E-02 3.33876E-02 - 3.22588E-02 3.15736E-02 3.21499E-02 3.30445E-02 3.45576E-02 3.61241E-02 - 3.74883E-02 3.83350E-02 3.86333E-02 3.85440E-02 3.79909E-02 3.68442E-02 - 3.53894E-02 3.37758E-02 3.26182E-02 - 3.23562E-02 3.17185E-02 3.25061E-02 3.36006E-02 3.46904E-02 3.58218E-02 - 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3.85260E-02 3.87731E-02 3.80629E-02 3.67678E-02 3.51375E-02 3.33952E-02 - 3.17210E-02 3.06945E-02 3.04802E-02 3.09758E-02 3.21951E-02 3.35900E-02 - 3.51918E-02 3.64592E-02 3.69287E-02 3.68343E-02 3.59259E-02 3.43528E-02 - 3.27207E-02 3.15428E-02 3.06318E-02 - 3.08099E-02 3.13999E-02 3.25079E-02 3.41669E-02 3.59796E-02 3.75531E-02 - 3.85028E-02 3.87400E-02 3.81937E-02 3.68113E-02 3.50693E-02 3.32738E-02 - 3.19548E-02 3.09635E-02 3.09051E-02 3.14560E-02 3.26289E-02 3.41717E-02 - 3.56332E-02 3.68430E-02 3.74707E-02 3.72567E-02 3.63165E-02 3.48512E-02 - 3.33265E-02 3.19903E-02 3.10176E-02 - 3.15347E-02 3.17968E-02 3.27850E-02 3.42467E-02 3.59666E-02 3.73962E-02 - 3.83297E-02 3.85189E-02 3.79962E-02 3.67165E-02 3.51835E-02 3.35012E-02 - 3.22235E-02 3.15820E-02 3.16750E-02 3.24421E-02 3.37431E-02 3.52780E-02 - 3.67449E-02 3.77796E-02 3.85295E-02 3.81376E-02 3.72745E-02 3.59539E-02 - 3.45167E-02 3.30869E-02 3.20274E-02 - 3.27497E-02 3.26399E-02 3.34010E-02 3.45839E-02 3.58974E-02 3.71088E-02 - 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3.66835E-02 3.68570E-02 3.64441E-02 3.56714E-02 3.46827E-02 3.35269E-02 - 3.32459E-02 3.34914E-02 3.46293E-02 3.57688E-02 3.66428E-02 3.67660E-02 - 3.56284E-02 3.44103E-02 3.39389E-02 3.40735E-02 3.48951E-02 3.60962E-02 - 3.68335E-02 3.62450E-02 3.51852E-02 - 3.50215E-02 3.43810E-02 3.40964E-02 3.44493E-02 3.56624E-02 3.61946E-02 - 3.69427E-02 3.68179E-02 3.65386E-02 3.58317E-02 3.49879E-02 3.41689E-02 - 3.42504E-02 3.46319E-02 3.54878E-02 3.65303E-02 3.69176E-02 3.57311E-02 - 3.36993E-02 3.23115E-02 3.18803E-02 3.20015E-02 3.29121E-02 3.47750E-02 - 3.64661E-02 3.68212E-02 3.61622E-02 - 3.58123E-02 3.50388E-02 3.47500E-02 3.50212E-02 3.58213E-02 3.65051E-02 - 3.69405E-02 3.70981E-02 3.67761E-02 3.62551E-02 3.54449E-02 3.48085E-02 - 3.48417E-02 3.53651E-02 3.64455E-02 3.72586E-02 3.73469E-02 3.52355E-02 - 3.27593E-02 3.15171E-02 3.14401E-02 3.13369E-02 3.18438E-02 3.39232E-02 - 3.62306E-02 3.74190E-02 3.69238E-02 - 3.63307E-02 3.54712E-02 3.55987E-02 3.60764E-02 3.64523E-02 3.70276E-02 - 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4.01488E-02 4.01302E-02 3.99499E-02 3.92499E-02 3.81663E-02 3.72576E-02 - 3.68065E-02 3.66961E-02 3.69844E-02 3.77353E-02 3.83402E-02 3.83345E-02 - 3.76422E-02 3.65211E-02 3.58298E-02 3.61110E-02 3.70409E-02 3.82879E-02 - 3.84801E-02 3.81833E-02 3.72671E-02 - 3.62473E-02 3.63573E-02 3.67994E-02 3.77305E-02 3.87782E-02 3.95699E-02 - 3.99151E-02 3.99393E-02 3.98379E-02 3.92085E-02 3.82835E-02 3.71583E-02 - 3.64604E-02 3.62283E-02 3.63262E-02 3.68729E-02 3.78098E-02 3.83665E-02 - 3.87759E-02 3.86975E-02 3.86361E-02 3.86665E-02 3.88115E-02 3.87145E-02 - 3.81538E-02 3.72841E-02 3.64935E-02 - 3.52887E-02 3.54448E-02 3.63769E-02 3.75464E-02 3.83346E-02 3.89455E-02 - 3.89647E-02 3.90480E-02 3.89991E-02 3.87802E-02 3.78981E-02 3.69107E-02 - 3.58187E-02 3.54347E-02 3.53828E-02 3.57153E-02 3.66870E-02 3.77249E-02 - 3.85950E-02 3.92000E-02 3.94236E-02 3.93833E-02 3.89407E-02 3.81931E-02 - 3.72003E-02 3.60733E-02 3.54185E-02 - 3.41723E-02 3.47113E-02 3.57355E-02 3.69291E-02 3.76455E-02 3.79977E-02 - 3.79147E-02 3.78307E-02 3.79953E-02 3.78769E-02 3.73523E-02 3.63119E-02 - 3.51569E-02 3.43627E-02 3.38866E-02 3.43311E-02 3.51196E-02 3.62555E-02 - 3.74180E-02 3.84901E-02 3.88422E-02 3.88433E-02 3.80283E-02 3.69160E-02 - 3.57769E-02 3.46665E-02 3.41858E-02 - 3.29603E-02 3.36872E-02 3.50849E-02 3.62904E-02 3.70576E-02 3.72624E-02 - 3.71903E-02 3.71902E-02 3.73224E-02 3.72462E-02 3.67309E-02 3.56660E-02 - 3.44553E-02 3.32863E-02 3.26250E-02 3.30774E-02 3.39409E-02 3.50384E-02 - 3.62984E-02 3.73851E-02 3.77822E-02 3.77875E-02 3.69204E-02 3.58077E-02 - 3.45466E-02 3.34583E-02 3.27996E-02 - 3.21620E-02 3.30864E-02 3.45180E-02 3.57998E-02 3.67639E-02 3.70700E-02 - 3.71021E-02 3.71275E-02 3.71532E-02 3.69805E-02 3.64091E-02 3.51269E-02 - 3.36576E-02 3.25574E-02 3.17761E-02 3.20501E-02 3.29139E-02 3.40937E-02 - 3.55665E-02 3.64023E-02 3.69962E-02 3.67449E-02 3.61191E-02 3.48182E-02 - 3.34617E-02 3.25031E-02 3.17671E-02 - 3.17239E-02 3.25414E-02 3.39486E-02 3.53594E-02 3.68007E-02 3.73947E-02 - 3.76393E-02 3.76214E-02 3.75376E-02 3.71557E-02 3.61260E-02 3.46164E-02 - 3.31752E-02 3.20366E-02 3.10696E-02 3.14354E-02 3.24644E-02 3.34760E-02 - 3.50355E-02 3.61536E-02 3.65990E-02 3.64700E-02 3.56633E-02 3.43433E-02 - 3.31431E-02 3.19257E-02 3.11932E-02 - 3.13297E-02 3.21087E-02 3.35115E-02 3.50141E-02 3.66242E-02 3.78063E-02 - 3.83842E-02 3.84693E-02 3.81753E-02 3.73041E-02 3.58212E-02 3.42446E-02 - 3.27064E-02 3.16441E-02 3.11743E-02 3.15796E-02 3.24983E-02 3.38584E-02 - 3.51043E-02 3.61731E-02 3.67735E-02 3.65444E-02 3.56133E-02 3.45954E-02 - 3.32450E-02 3.20241E-02 3.13921E-02 - 3.14962E-02 3.20431E-02 3.32117E-02 3.48490E-02 3.65547E-02 3.78975E-02 - 3.87310E-02 3.88141E-02 3.83777E-02 3.73089E-02 3.57182E-02 3.39714E-02 - 3.25671E-02 3.15478E-02 3.14189E-02 3.19156E-02 3.29970E-02 3.44380E-02 - 3.58429E-02 3.69161E-02 3.73772E-02 3.72111E-02 3.65033E-02 3.51474E-02 - 3.37587E-02 3.24191E-02 3.15718E-02 - 3.18383E-02 3.21859E-02 3.31887E-02 3.45114E-02 3.61073E-02 3.75599E-02 - 3.85787E-02 3.87820E-02 3.81065E-02 3.68721E-02 3.53050E-02 3.37535E-02 - 3.25485E-02 3.19056E-02 3.19229E-02 3.26310E-02 3.39285E-02 3.53530E-02 - 3.69408E-02 3.79387E-02 3.86161E-02 3.82880E-02 3.74660E-02 3.61707E-02 - 3.46171E-02 3.31771E-02 3.21924E-02 \ No newline at end of file diff --git a/app.py b/app.py index 25b0343..b1f0fd1 100644 --- a/app.py +++ b/app.py @@ -1111,39 +1111,20 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): atoms = [[], [], [], [], []] - - - # Reading .cube-File - # (b) GET ATOMPOSITION & AXIS SCALING FROM .cube CREATED BY MALA (located where 'mala-inference-script' is located - # TODO: maybe we can get all the info needed from the ASE-Atoms-objs instead? - atom_data = './Be2_density.cube' - # line: 0-1 = Comment, Energy, broadening // 2 = number of atoms, coord origin - # 3-5 = number of voxels per Axis (x/y/z), length of axis-vector -> info on cell-warping - # 6-x = atompositions - - with open(atom_data, 'r') as f: - lines = f.read().splitlines() - no_of_atoms, _, _, _ = lines[2].split() - - # AXIS-SCALING-FACTOR - # axis-List-Format: voxelcount[0] X-Scale[1] Y-Scale[2] Z-Scale[3] - x_axis = [float(i) for i in lines[3].split()] - y_axis = [float(i) for i in lines[4].split()] - z_axis = [float(i) for i in lines[5].split()] - - # TODO: (next) read cell data and atom positions from ASE, not from inference-created .cube-file - print("axis' from .cube: X:", x_axis[1:], ", Y:", y_axis[1:], ", Z:", z_axis[1:]) - print("axis' from atoms-object: X:", read_atoms.cell[0], ", Y:", read_atoms.cell[1], ", Z:", read_atoms.cell[2]) + x_axis = [mala_data["grid_dimensions"][0], mala_data["voxel"][0][0], + mala_data["voxel"][0][1], mala_data["voxel"][0][2]] + y_axis = [mala_data["grid_dimensions"][1], mala_data["voxel"][1][0], + mala_data["voxel"][1][1], mala_data["voxel"][1][2]] + z_axis = [mala_data["grid_dimensions"][2], mala_data["voxel"][2][0], + mala_data["voxel"][2][1], mala_data["voxel"][2][2]] # READING ATOMPOSITIONS - for i in range(0, int(no_of_atoms)): - ordinal_number, charge, x, y, z = lines[6 + i].split() # atom-data starts @line-index 6 - # atoms-List-Format: ordinalNumber[0] charge[1] x[2] y[3] z[4] - atoms[0].append(int(ordinal_number)) - atoms[1].append(float(charge)) - atoms[2].append(float(x)) - atoms[3].append(float(y)) - atoms[4].append(float(z)) + for i in range(0, len(read_atoms)): + atoms[0].append(read_atoms[i].symbol) + atoms[1].append(read_atoms[i].charge) + atoms[2].append(read_atoms.get_positions()[i,0]) + atoms[3].append(read_atoms.get_positions()[i,1]) + atoms[4].append(read_atoms.get_positions()[i,2]) atoms_data = pd.DataFrame( data={'x': atoms[2], 'y': atoms[3], 'z': atoms[4], 'ordinal': atoms[0], 'charge': atoms[1]}) @@ -1439,14 +1420,10 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s # plot-settings # ADD ATOMS - # TODO: COLOR-CODING ATOMS BASED OFF THEIR CHARGE if settings["atoms"]: atom_colors = [] for i in range(0, int(no_of_atoms)): - if atoms['charge'][i] == 4.0: - atom_colors.append("black") - else: - atom_colors.append("white") + atom_colors.append("green") atoms_fig = go.Scatter3d(name="Atoms", x=atoms['x'], y=atoms['y'], z=atoms['z'], mode='markers', marker=dict(size=30, color=atom_colors)) else: diff --git a/mala_inference.py b/mala_inference.py index 1055863..6e7754b 100644 --- a/mala_inference.py +++ b/mala_inference.py @@ -48,6 +48,11 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): to be plotted. """ if model_and_temp["name"] == "Debug|0": + params = mala.Parameters() + ldos_calculator = mala.LDOS(params) + ldos_calculator.read_additional_calculation_data([atoms_to_predict, + [20, 20, 20]]) + results = { "band_energy": 123.0, "total_energy": 456.0, @@ -56,7 +61,9 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): "density": np.random.random([20, 20, 20]), "density_of_states": [0.0, 1.0, 2.0, 3.0, 4.0], "energy_grid": [0.0, 1.0, 2.0, 3.0, 4.0], - "fermi_energy": 789.0 + "fermi_energy": 789.0, + "voxel": ldos_calculator.voxel, + "grid_dimensions": ldos_calculator.grid_dimensions } return results else: @@ -77,7 +84,9 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): ldos_calculator.grid_dimensions), "density_of_states": ldos_calculator.density_of_states, "energy_grid": ldos_calculator.energy_grid, - "fermi_energy": ldos_calculator.fermi_energy + "fermi_energy": ldos_calculator.fermi_energy, + "voxel": ldos_calculator.voxel, + "grid_dimensions": ldos_calculator.grid_dimensions } return results From 4c1f67817f447a010719c406e362f7c378a27f48 Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Fri, 14 Apr 2023 13:57:19 +0200 Subject: [PATCH 010/153] Changed atom limit to 200 --- app.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/app.py b/app.py index b1f0fd1..e275a46 100644 --- a/app.py +++ b/app.py @@ -24,7 +24,7 @@ import dash_uploader as du # CONSTANTS -ATOM_LIMIT = 10 +ATOM_LIMIT = 200 # TODO need an overhaul models = [ From 50881fae779ba69f2938b11468e35de2a8d8a24c Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 21 Apr 2023 12:31:28 +0200 Subject: [PATCH 011/153] atom list retracted by def. | settings sidebar auto-expanded on "run-mala" | fixed energy-titles | plotted atoms are outlined | removed plot-choice (on a surface level) --- app.py | 57 ++++++++++++++++++++++++++------------------------------- 1 file changed, 26 insertions(+), 31 deletions(-) diff --git a/app.py b/app.py index a46df68..f60945a 100644 --- a/app.py +++ b/app.py @@ -175,13 +175,13 @@ # ------------------------------------ # Tables # Energy table -row1 = html.Tr([html.Td("Band - Energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], +row1 = html.Tr([html.Td("Band energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], style={"font-weight": "bold"}) row2 = html.Tr([html.Td(0, id="bandEn", style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) -row3 = html.Tr([html.Td('Total - Energy', style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], +row3 = html.Tr([html.Td('Total energy', style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], style={"font-weight": "bold"}) row4 = html.Tr([html.Td(0, id="totalEn", style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) -row5 = html.Tr([html.Td("Fermi - Energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], +row5 = html.Tr([html.Td("Fermi energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], style={"font-weight": "bold"}) row6 = html.Tr( [html.Td("placeholder", id='fermiEn', style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) @@ -268,7 +268,7 @@ html.Br(), - dbc.Card(html.H6(children=[dbc.Row([dbc.Col(width=1), dbc.Col('List of Atoms', width=10), dbc.Col("⌃", width=1, id="open-atom-list-arrow")])], style={'margin': '5px'}, id="open-atom-list", n_clicks=0), + dbc.Card(html.H6(children=[dbc.Row([dbc.Col(width=1), dbc.Col('List of Atoms', width=10), dbc.Col("⌄", width=1, id="open-atom-list-arrow")])], style={'margin': '5px'}, id="open-atom-list", n_clicks=0), style={"text-align": "center"}), dbc.Collapse( dbc.Card(dbc.CardBody( # Upload Section @@ -281,7 +281,7 @@ )), id="collapse-atom-list", style={"max-height": "30rem"}, - is_open=True, + is_open=False, ), @@ -321,21 +321,10 @@ ) ], id="upload-modal", size="lg", is_open=False), - dbc.Card( - html.H6(children='Plot Style', style={'margin': '5px'}, id="open-plot-choice", n_clicks=0), - style={"text-align": "center", 'margin-top': '15px'}), - - dbc.Collapse(dbc.Card(dbc.CardBody( - html.Div(children=[radioItems]))), - id="collapse-plot-choice", - is_open=False, - ), - - dbc.Popover( - dbc.PopoverBody("Skewed cells only supported by Points-style"), - target="open-plot-choice", - trigger="hover", - ) + # removed components (PLOTSTYLE): + # - card "open-plot-choice" + # - Collapse "collapse-plot-choice" + # - Popover target: "open-plot-choice" ], className="sidebar") @@ -605,7 +594,7 @@ p_layout_landing = dbc.Container([ dcc.Store(id="page_state", data="landing"), dcc.Store(id="UP_STORE"), - dcc.Store(id="choice_store"), + dcc.Store(id="choice_store", data="scatter"), dcc.Store(id="sc_settings"), html.Div(skel_layout, id="content-layout") ], fluid=True, style={'height': '100vh', 'width': '100vw', 'background-color': '#023B59'}) @@ -780,6 +769,7 @@ def toggle_z_cs(n_x, active, bc): Input("choice_store", "data"), prevent_initial_call=True) def toggle_density_sc(n_d, active, bc, plot_choice): + # PLOTSTYLE # Disabling density-slider for volume-plots if dash.callback_context.triggered_id == "choice_store": if plot_choice == "scatter": @@ -1179,7 +1169,7 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): # PLOT-CHOICE STORING - + # PLOTSTYLE @app.callback( Output("choice_store", "data"), [Input('plot-choice', 'value')], @@ -1259,6 +1249,7 @@ def update_settings_store(size, outline, atoms, opac, saved): def update_tools(data, plot_choice): if data is None: # in case of reset: raise PreventUpdate + # PLOTSTYLE else: if plot_choice == "scatter": df = pd.DataFrame(data['MALA_DF']['scatter']) @@ -1290,10 +1281,9 @@ def update_tools(data, plot_choice): @app.callback( Output("mc0", "children"), Input("page_state", "data"), - State("choice_store", "data"), State("df_store", "data"), prevent_initial_call=True) -def updateMC0(state, plots, data): +def updateMC0(state, data): if data is None or state == "landing": return mc0_landing @@ -1306,7 +1296,7 @@ def updateMC0(state, plots, data): cam_store can't be an input or else it triggers an update everytime the cam is moved ''' - + # PLOTSTYLE @app.callback( Output("scatter-plot", "figure"), [ @@ -1325,7 +1315,7 @@ def updateMC0(state, plots, data): Input("x-y-cam", "n_clicks"), Input("x-z-cam", "n_clicks"), Input("y-z-cam", "n_clicks"), - Input("choice_store", "data") + State("choice_store", "data") ], [State("scatter-plot", "relayoutData"), State("cam_store", "data"), @@ -1421,7 +1411,7 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s for i in range(0, int(no_of_atoms)): atom_colors.append("green") atoms_fig = go.Scatter3d(name="Atoms", x=atoms['x'], y=atoms['y'], z=atoms['z'], mode='markers', - marker=dict(size=30, color=atom_colors)) + marker=dict(size=30, color=atom_colors, line=dict(width=1, color='DarkSlateGrey'))) else: atoms_fig = go.Figure() @@ -1593,15 +1583,17 @@ def update_bot_canv(f_data, state): # CALLBACKS FOR SIDEBAR + # PLOTSTYLE # Update settings sidebar @app.callback( Output("sz/isosurf-label", "children"), Output("opac-label", "style"), Output("sc-opac", "style"), - Input("choice_store", "data"), + Input("run-mala", "n_clicks"), + State("choice_store", "data"), prevent_initial_call=True ) -def updateSettings(plot_choice): +def updateSettings(run_mala, plot_choice): if plot_choice == "scatter": return "Size", {'visibility': 'visible'}, {'visibility': 'visible', 'width': '5em', 'margin-left': '0.25em'} elif plot_choice == "volume": @@ -1612,13 +1604,16 @@ def updateSettings(plot_choice): @app.callback( # sidebar_r canvas (1/?) Output("offcanvas-r-sc", "is_open"), + Input("run-mala", "n_clicks"), Input("open-settings", "n_clicks"), Input("reset-data", "n_clicks"), [State("offcanvas-r-sc", "is_open")], prevent_initial_call=True ) -def toggle_settings_bar(n1, reset, is_open): - if dash.callback_context.triggered_id[0:4] == "open": +def toggle_settings_bar(run_mala, n1, reset, is_open): + if dash.callback_context.triggered_id == "run-mala": + return True + elif dash.callback_context.triggered_id[0:4] == "open": return not is_open elif dash.callback_context.triggered_id == "reset-data": return False From 614b38a218695c6ca4576b36972fe6b0a089f7ec Mon Sep 17 00:00:00 2001 From: yyyxam Date: Wed, 26 Apr 2023 21:01:03 +0200 Subject: [PATCH 012/153] removed (hopefully) all traces of volume-plot | fixed outline checkbox/opacity bug | 'optimized' range sliders in tools slightly (except for density) --- app.py | 188 ++++++++++++++++++--------------------------------------- 1 file changed, 59 insertions(+), 129 deletions(-) diff --git a/app.py b/app.py index f60945a..c5f963a 100644 --- a/app.py +++ b/app.py @@ -35,16 +35,16 @@ # PX--Graph Object Theme templ1 = dict(layout=go.Layout( scene={ - 'xaxis': {'showbackground': False, + 'xaxis': {'showbackground': True, 'ticks': '', - 'visible': False, + 'visible': True, }, - 'yaxis': {'showbackground': False, + 'yaxis': {'showbackground': True, 'ticks': '', - 'visible': False}, - 'zaxis': {'showbackground': False, + 'visible': True}, + 'zaxis': {'showbackground': True, 'ticks': '', - 'visible': False}, + 'visible': True}, 'aspectmode': 'data' }, paper_bgcolor='#f8f9fa', @@ -321,11 +321,6 @@ ) ], id="upload-modal", size="lg", is_open=False), - # removed components (PLOTSTYLE): - # - card "open-plot-choice" - # - Collapse "collapse-plot-choice" - # - Popover target: "open-plot-choice" - ], className="sidebar") # Right SIDEBAR (default) content @@ -766,17 +761,10 @@ def toggle_z_cs(n_x, active, bc): Input("active-dense", "n_clicks"), State("range-slider-dense", "disabled"), State("active-dense", "active"), - Input("choice_store", "data"), prevent_initial_call=True) -def toggle_density_sc(n_d, active, bc, plot_choice): - # PLOTSTYLE - # Disabling density-slider for volume-plots - if dash.callback_context.triggered_id == "choice_store": - if plot_choice == "scatter": - return True, False, False - else: - return True, False, True - elif dash.callback_context.triggered_id == "active-dense": +def toggle_density_sc(n_d, active, bc): + + if dash.callback_context.triggered_id == "active-dense": return not active, not bc, False else: return True, False, True @@ -1121,7 +1109,6 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): data0['y'] *= y_axis[2] data0['z'] *= z_axis[3] data_sc = data0.copy() - data_vol = data0.copy() # SHEARING für scatter_3d - linearcombination data_sc.x += y_axis[1] * (data0.y / y_axis[2]) @@ -1157,8 +1144,7 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): # _______________________________________________________________________________________ - df_store = {'MALA_DF': {'default': data0.to_dict("records"), 'scatter': data_sc.to_dict("records"), - 'volume': data_vol.to_dict("records")}, + df_store = {'MALA_DF': {'default': data0.to_dict("records"), 'scatter': data_sc.to_dict("records")}, 'MALA_DATA': mala_data, 'INPUT_DF': atoms_data.to_dict("records"), 'SCALE': {'x_axis': x_axis, 'y_axis': y_axis, 'z_axis': z_axis}} @@ -1168,20 +1154,14 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): return df_store -# PLOT-CHOICE STORING - # PLOTSTYLE -@app.callback( - Output("choice_store", "data"), - [Input('plot-choice', 'value')], - prevent_initial_call=True) -def update_choice_store(choice): - return choice + # SC SETTINGS STORING # TODO: fix Opacity/Outline (Double Binding?) @app.callback( Output("sc_settings", "data"), + Output("sc-outline", "value"), [Input('sc-size', 'value'), Input("sc-outline", "value"), Input("sc-atoms", "value"), @@ -1212,7 +1192,7 @@ def update_settings_store(size, outline, atoms, opac, saved): settings["outline"] = outline elif dash.callback_context.triggered_id == "sc-atoms": settings["atoms"] = atoms - return settings + return settings, settings["outline"] # END UPDATE FOR STORED DATA @@ -1241,37 +1221,23 @@ def update_settings_store(size, outline, atoms, opac, saved): [ Input("df_store", "data"), ], - [ - # as long as volume and scatter don't share their dataset: state instead of input - State("choice_store", "data") - ], ) -def update_tools(data, plot_choice): +def update_tools(data): if data is None: # in case of reset: raise PreventUpdate - # PLOTSTYLE else: - if plot_choice == "scatter": - df = pd.DataFrame(data['MALA_DF']['scatter']) - elif plot_choice == "volume": - df = pd.DataFrame(data['MALA_DF']['volume']) - else: - # return these default values if we don#t have a plot-choice for some reason - return 0, 1, 1, \ - 0, 1, 1, \ - 0, 1, 1, \ - 0, 1, 1, + df = pd.DataFrame(data['MALA_DF']['scatter']) + scale = pd.DataFrame(data['SCALE']) - x_step = scale["x_axis"][1] - y_step = scale["y_axis"][2] - z_step = scale["z_axis"][3] + dense_step = round((max(df['val']) - min(df['val'])) / 30, ndigits=5) - # BUG: have to add another half-step, else rangeslider won't ever be filled and will cut off very last x-column - return min(df["x"]), max(df["x"]) + 0.5 * x_step, x_step, \ - min(df["y"]), max(df["y"]), y_step, \ - min(df["z"]), max(df["z"]), z_step, \ + + + return 0, scale["x_axis"][0]-1, 1, \ + 0, scale["y_axis"][0]-1, 1, \ + 0, scale["z_axis"][0]-1, 1, \ min(df["val"]), max(df["val"]), dense_step @@ -1296,7 +1262,6 @@ def updateMC0(state, data): cam_store can't be an input or else it triggers an update everytime the cam is moved ''' - # PLOTSTYLE @app.callback( Output("scatter-plot", "figure"), [ @@ -1315,19 +1280,17 @@ def updateMC0(state, data): Input("x-y-cam", "n_clicks"), Input("x-z-cam", "n_clicks"), Input("y-z-cam", "n_clicks"), - State("choice_store", "data") ], [State("scatter-plot", "relayoutData"), State("cam_store", "data"), Input("df_store", "data"), State("scatter-plot", "figure") ], - # prevent_initial_call=True ) def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, slider_range_cs_y, cs_y_inactive, slider_range_cs_z, cs_z_inactive, settings, - cam_default, cam_xy, cam_xz, cam_yz, plots, relayout_data, stored_cam_settings, f_data, fig): + cam_default, cam_xy, cam_xz, cam_yz, relayout_data, stored_cam_settings, f_data, fig): # TODO: make this function more efficient # - for example on settings-change, only update the settings and take the fig from relayout data instead of redefining it # --> most likely only possible with client-side-callbacks @@ -1335,30 +1298,26 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s # DATA # the density-Dataframe that we're updating, taken from df_store (=f_data) - if f_data is None or plots is None: + if f_data is None: raise PreventUpdate - print("Plot updated") + print("Plot update") + df = pd.DataFrame(f_data['MALA_DF']['scatter']) + # sheared coordinates + dfu = df.copy() scale = pd.DataFrame(f_data['SCALE']) - x_axis, y_axis, z_axis = scale.x_axis, scale.y_axis, scale.z_axis - # 1 = nr of voxels || 2 = axis scale of x || 3 = axis scale of y || 4 = axis scale of z - if plots == "scatter": - df = pd.DataFrame(f_data['MALA_DF']['scatter']) - # sheared coordinates - elif plots == "volume": - df = pd.DataFrame(f_data['MALA_DF']['volume']) - # non-sheared coordinates - else: - # No Data to plot -> don't update - raise PreventUpdate - dfu = df.copy() + x_step = (abs(max(dfu["x"]))+abs(min(dfu["x"]))) / scale["x_axis"][0] # BUG CAUSE: second vector not included! + y_step = (abs(max(dfu["y"]))+abs(min(dfu["y"]))) / scale["y_axis"][0] + z_step = (abs(max(dfu["z"]))+abs(min(dfu["z"]))) / scale["z_axis"][0] + # atoms-Dataframe also taken from f_data atoms = pd.DataFrame(f_data['INPUT_DF']) no_of_atoms = len(atoms) + # just 8 cornerpoints to keep the camera static when slicing - otherwise it will zoom if f.e. width shrinks df_bound = df.from_dict({ 'x': [min(dfu['x']), min(dfu['x']), min(dfu['x']), min(dfu['x']), max(dfu['x']), max(dfu['x']), max(dfu['x']), max(dfu['x'])], @@ -1372,7 +1331,6 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s x=df_bound['x'], y=df_bound['y'], z=df_bound['z'], mode='markers', marker=dict(size=0, color='white'), visible=False, showlegend=False, ) - # just 8 cornerpoints to keep the camera static when slicing - otherwise it will zoom if f.e. width shrinks # Dataframes are ready now @@ -1387,19 +1345,20 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s # x-Cross-section if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? low, high = slider_range_cs_x - mask = (dfu['x'] >= low) & (dfu['x'] <= high) + print(scale["x_axis"][0]-1-high) + mask = (dfu['x'] >= min(dfu["x"])+low*x_step) & (dfu['x'] <= max(dfu["x"])-(scale["x_axis"][0]-1-high)*x_step) dfu = dfu[mask] # Y-Cross-section if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? low, high = slider_range_cs_y - mask = (dfu['y'] >= low) & (dfu['y'] <= high) + mask = (dfu['y'] >= min(dfu["y"])+low*y_step) & (dfu['y'] <= max(dfu["y"])-(scale["y_axis"][0]-1-high)*y_step) dfu = dfu[mask] # Z-Cross-section if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? low, high = slider_range_cs_z - mask = (dfu['z'] >= low) & (dfu['z'] <= high) + mask = (dfu['z'] >= min(dfu["z"])+low*z_step) & (dfu['z'] <= max(dfu["z"])-(scale["z_axis"][0]-1-high)*z_step) dfu = dfu[mask] # SETTINGS @@ -1415,49 +1374,27 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s else: atoms_fig = go.Figure() - # creating the figure, updating some things - - if plots == "scatter": - # updating fig according to (cs'd) DF - fig_upd = px.scatter_3d( - dfu, x="x", y="y", z="z", - color="val", - hover_data=['val'], - opacity=settings["opac"], - color_continuous_scale=px.colors.sequential.Inferno_r, - range_color=[min(df['val']), max(df['val'])], - # takes color range from original dataset, so colors don't change - ) - # Outline settings - if settings["outline"]: - outlined = dict(width=1, color='DarkSlateGrey') - else: - outlined = dict(width=0, color='DarkSlateGrey') - - # applying marker settings - fig_upd.update_traces(marker=dict(size=settings["size"], line=outlined), selector=dict(mode='markers')) - - - elif plots == "volume": - - fig_upd = go.Figure( - data=go.Volume( - x=dfu.x, - y=dfu.y, - z=dfu.z, - value=dfu.val, - opacity=0.3, - surface={'count': settings["size"], 'fill': 1}, # fill=0.5 etc adds a nice texture/mesh inside - # spaceframe={'fill': 0.5}, # does what exactly? - contour={'show': settings["outline"], 'width': 5}, - colorscale=px.colors.sequential.Inferno_r, - cmin=min(df['val']), - cmax=max(df['val']), - showlegend=False, - colorbar={'thickness': 10, 'len': 0.9} - )) + # creating the figure, updating some things + + # updating fig according to (cs'd) DF + fig_upd = px.scatter_3d( + dfu, x="x", y="y", z="z", + color="val", + hover_data=['val'], + opacity=settings["opac"], + color_continuous_scale=px.colors.sequential.Inferno_r, + range_color=[min(df['val']), max(df['val'])], + # takes color range from original dataset, so colors don't change + ) + # Outline settings + if settings["outline"]: + outlined = dict(width=1, color='DarkSlateGrey') else: - fig_upd = def_fig + outlined = dict(width=0, color='DarkSlateGrey') + + # applying marker settings + fig_upd.update_traces(marker=dict(size=settings["size"], line=outlined), selector=dict(mode='markers')) + # atoms fig if settings["atoms"]: @@ -1583,23 +1520,16 @@ def update_bot_canv(f_data, state): # CALLBACKS FOR SIDEBAR - # PLOTSTYLE # Update settings sidebar @app.callback( Output("sz/isosurf-label", "children"), Output("opac-label", "style"), Output("sc-opac", "style"), Input("run-mala", "n_clicks"), - State("choice_store", "data"), prevent_initial_call=True ) -def updateSettings(run_mala, plot_choice): - if plot_choice == "scatter": - return "Size", {'visibility': 'visible'}, {'visibility': 'visible', 'width': '5em', 'margin-left': '0.25em'} - elif plot_choice == "volume": - return "Resolution", {'visibility': 'hidden', "font-size": "0.95em"}, {'visibility': 'hidden'} - else: - raise PreventUpdate +def updateSettings(run_mala): + return "Size", {'visibility': 'visible'}, {'visibility': 'visible', 'width': '5em', 'margin-left': '0.25em'} @app.callback( # sidebar_r canvas (1/?) From 80f7c9a20c9ff407a7bfd64c480c07b2ad9be079 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 5 May 2023 16:48:44 +0200 Subject: [PATCH 013/153] test-implementation of high-resolution rangeslider for x-axis-slicing --- app.py | 23 +++++++++++++++++------ 1 file changed, 17 insertions(+), 6 deletions(-) diff --git a/app.py b/app.py index c5f963a..0aa40ae 100644 --- a/app.py +++ b/app.py @@ -1,4 +1,5 @@ # IMPORTS +from collections import Counter from mala_inference import run_mala_prediction import dash @@ -485,8 +486,9 @@ disabled=True, min=0, max=1, + step=None, marks=None, - pushable=True, + pushable=1, tooltip={"placement": "bottom", "always_visible": False}, updatemode='drag')), @@ -1197,6 +1199,12 @@ def update_settings_store(size, outline, atoms, opac, saved): # END UPDATE FOR STORED DATA +def average_difference(lst): + sorted_lst = sorted(lst) + differences = [sorted_lst[i+1] - sorted_lst[i] for i in range(len(sorted_lst)-1)] + return sum(differences) / len(differences) if differences else 0 + + # TODO: update Tool-Sliders - DENSITY BUG!! @app.callback( @@ -1234,13 +1242,13 @@ def update_tools(data): dense_step = round((max(df['val']) - min(df['val'])) / 30, ndigits=5) - - return 0, scale["x_axis"][0]-1, 1, \ + return 0, len(np.unique(df['x']))-1, 1, \ 0, scale["y_axis"][0]-1, 1, \ 0, scale["z_axis"][0]-1, 1, \ min(df["val"]), max(df["val"]), dense_step + # LAYOUT CALLBACKS # UPDATING CONTENT-CELL 0 @@ -1345,8 +1353,11 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s # x-Cross-section if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? low, high = slider_range_cs_x - print(scale["x_axis"][0]-1-high) - mask = (dfu['x'] >= min(dfu["x"])+low*x_step) & (dfu['x'] <= max(dfu["x"])-(scale["x_axis"][0]-1-high)*x_step) + print("low: ", low, " high: ", high) + + + print(np.unique(dfu['x'][low])) + mask = (dfu['x'] >= np.unique(dfu['x'])[low]) & (dfu['x'] <= np.unique(dfu['x'])[high]) dfu = dfu[mask] # Y-Cross-section @@ -1579,4 +1590,4 @@ def toggle_offcanvas_l(n1, is_open): # END OF CALLBACKS FOR SIDEBAR if __name__ == '__main__': - app.run_server(debug=True, port=8050) + app.run_server(debug=True, port=8051) From efcaff9c75804a173f74af52c8958018191208cf Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 4 Aug 2023 17:17:26 +0200 Subject: [PATCH 014/153] adjusting "pushable"-value of rangeslider, to achieve ~1-voxel-width for X-cross section --- app.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/app.py b/app.py index 0aa40ae..f6ff3c1 100644 --- a/app.py +++ b/app.py @@ -488,7 +488,7 @@ max=1, step=None, marks=None, - pushable=1, + pushable=10, # this is a test-value to achieve a roughly 1-Voxel-width-Layer for minimal X-crosssection tooltip={"placement": "bottom", "always_visible": False}, updatemode='drag')), @@ -500,7 +500,7 @@ dbc.Col(dcc.RangeSlider( id='range-slider-cs-y', disabled=True, - pushable=True, + pushable=1, min=0, max=1, marks=None, tooltip={"placement": "bottom", "always_visible": False}, @@ -513,7 +513,7 @@ dbc.Col(dcc.RangeSlider( id='range-slider-cs-z', disabled=True, - pushable=True, + pushable=1, min=0, max=1, marks=None, tooltip={"placement": "bottom", "always_visible": False}, @@ -1076,7 +1076,6 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): print("Running MALA-Inference. Passing: ", read_atoms, " and model-choice: ", model_and_temp) mala_data = run_mala_prediction(read_atoms, model_and_temp) - # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) density = mala_data['density'] @@ -1243,7 +1242,7 @@ def update_tools(data): return 0, len(np.unique(df['x']))-1, 1, \ - 0, scale["y_axis"][0]-1, 1, \ + 0, scale["y_axis"][0], 1, \ 0, scale["z_axis"][0]-1, 1, \ min(df["val"]), max(df["val"]), dense_step From f19fa9e849d87d5be86bd429524a79acc855b8b6 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Sun, 6 Aug 2023 17:59:43 +0200 Subject: [PATCH 015/153] introduced models_list.json || fixed (new) x-cross section reset bug || disabled interactivity with orientation plot --- app.py | 36 +++++++++++++----------------------- models/model_list.json | 7 +++++++ 2 files changed, 20 insertions(+), 23 deletions(-) create mode 100644 models/model_list.json diff --git a/app.py b/app.py index f6ff3c1..75a4990 100644 --- a/app.py +++ b/app.py @@ -1,4 +1,6 @@ # IMPORTS +import json +import os from collections import Counter from mala_inference import run_mala_prediction @@ -24,27 +26,19 @@ ATOM_LIMIT = 200 # TODO need an overhaul -models = [ - {'label': "Solid beryllium at room temperature (298K)", 'value': "Be|298"}, - {'label': "Solid aluminium at room temperature (298K)", 'value': "Al|298"}, - {'label': "Liquid/solid Aluminium at the melting point (933K)", 'value': "Al|933"}, - {'label': "Solid Aluminium from 100K to 933K (100K, editable)", 'value': "Al|[100,933]"}, - {'label': "Debug", 'value': "Debug|0"}, -] +models = json.load(open("./models/model_list.json")) +# "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] # PX--Graph Object Theme templ1 = dict(layout=go.Layout( scene={ - 'xaxis': {'showbackground': True, - 'ticks': '', + 'xaxis': {'showbackground': False, 'visible': True, }, - 'yaxis': {'showbackground': True, - 'ticks': '', + 'yaxis': {'showbackground': False, 'visible': True}, - 'zaxis': {'showbackground': True, - 'ticks': '', + 'zaxis': {'showbackground': False, 'visible': True}, 'aspectmode': 'data' }, @@ -61,7 +55,6 @@ 'height': '75vh', 'width': '80vw', - 'background': '#000', # not working } orientation_style = { 'title': 'x-y-z', @@ -196,7 +189,6 @@ atoms_table = dbc.Table(table_header + table_body, bordered=True) # ----------------- -#help(dash_uploader.Upload()) # Left SIDEBAR content menu = html.Div([ # Logo Section @@ -780,8 +772,8 @@ def toggle_density_sc(n_d, active, bc): prevent_initial_call=True) def reset_cs_x(n_clicks, data): if data is not None: - scatter_df = pd.DataFrame(data['MALA_DF']['scatter']) - return [min(scatter_df['x']), max(scatter_df['x'])] + df = pd.DataFrame(data['MALA_DF']['scatter']) + return [0, len(np.unique(df['x']))-1] @app.callback( @@ -1354,8 +1346,6 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s low, high = slider_range_cs_x print("low: ", low, " high: ", high) - - print(np.unique(dfu['x'][low])) mask = (dfu['x'] >= np.unique(dfu['x'])[low]) & (dfu['x'] <= np.unique(dfu['x'])[high]) dfu = dfu[mask] @@ -1468,13 +1458,13 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s @app.callback( Output("orientation", "figure"), Input("cam_store", "data"), - State("scatter-plot", "figure"), prevent_initial_call=True ) -def updateOrientation(saved_cam, fig): +def updateOrientation(saved_cam): fig_upd = orient_fig fig_upd.update_layout(scene_camera={'up': {'x': 0, 'y': 0, 'z': 1}, 'center': {'x': 0, 'y': 0, 'z': 0}, - 'eye': saved_cam['eye']}, clickmode="none") + 'eye': saved_cam['eye']}, clickmode="none", dragmode=False) + print(saved_cam) return fig_upd @@ -1589,4 +1579,4 @@ def toggle_offcanvas_l(n1, is_open): # END OF CALLBACKS FOR SIDEBAR if __name__ == '__main__': - app.run_server(debug=True, port=8051) + app.run_server(debug=True, host="0.0.0.0", port="8050") diff --git a/models/model_list.json b/models/model_list.json new file mode 100644 index 0000000..202caac --- /dev/null +++ b/models/model_list.json @@ -0,0 +1,7 @@ +[ + { "label": "Solid beryllium at room temperature (298K)", "value": "Be|298"}, + { "label": "Solid aluminium at room temperature (298K)", "value": "Al|298"}, + { "label": "Liquid/solid Aluminium at the melting point (933K)", "value": "Al|933"}, + { "label": "Solid Aluminium from 100K to 933K (100K, editable)", "value": "Al|[100,933]"}, + { "label": "Debug", "value": "Debug|0"} +] \ No newline at end of file From 3e9866e86dd416b1a4db0ef334ef87176025a8c0 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Sun, 6 Aug 2023 19:19:31 +0200 Subject: [PATCH 016/153] working on cell-preview after upload --- app.py | 24 ++++++++++++++++-------- 1 file changed, 16 insertions(+), 8 deletions(-) diff --git a/app.py b/app.py index 75a4990..fe8f556 100644 --- a/app.py +++ b/app.py @@ -924,6 +924,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus fig = go.Figure() # ASE.reading to check for file-format support, to fill atoms_table, and to fill atoms-preview try: + print("Test") r_atoms = ase.io.read(status.latest_file) UPDATE_TEXT = "Upload successful" if r_atoms.get_global_number_of_atoms() > ATOM_LIMIT: @@ -931,8 +932,21 @@ def upload_callback(status): # <------- NEW: du.UploadStatus table_rows = [ html.Tr([html.Td(atom.index), html.Td(atom.x), html.Td(atom.y), html.Td(atom.z), html.Td("checkbox")]) for atom in r_atoms] - fig = go.Scatter3d(name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], - z=[atom.z for atom in r_atoms], mode='markers') + + print(r_atoms.cell) + + atoms_fig = px.scatter_3d(data_frame=pd.DataFrame([atom.x for atom in r_atoms], [atom.x for atom in r_atoms], [atom.x for atom in r_atoms]), x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], + z=[atom.z for atom in r_atoms]), + + # sublots to make out the cell + #cell_fig = px.line_3d(x="", y="", z="") + + fig = atoms_fig + + + + + border_style = "upload-success" # ValueError or File not sup. - exception for not supported formats (not yet filtered by upload-component) @@ -1190,12 +1204,6 @@ def update_settings_store(size, outline, atoms, opac, saved): # END UPDATE FOR STORED DATA -def average_difference(lst): - sorted_lst = sorted(lst) - differences = [sorted_lst[i+1] - sorted_lst[i] for i in range(len(sorted_lst)-1)] - return sum(differences) / len(differences) if differences else 0 - - # TODO: update Tool-Sliders - DENSITY BUG!! @app.callback( From b85f880a1f34c8be3ed25bd88de26da76ae5c99e Mon Sep 17 00:00:00 2001 From: yyyxam Date: Wed, 9 Aug 2023 23:30:56 +0200 Subject: [PATCH 017/153] cell-preview needs work --- app.py | 18 ++++++++---------- 1 file changed, 8 insertions(+), 10 deletions(-) diff --git a/app.py b/app.py index fe8f556..be8b4f9 100644 --- a/app.py +++ b/app.py @@ -921,10 +921,10 @@ def upload_callback(status): # <------- NEW: du.UploadStatus """ UP_STORE = {"ID": status.upload_id, "PATH": str(status.latest_file.resolve())} LIMIT_EXCEEDED = False - fig = go.Figure() + fig = px.scatter_3d() # ASE.reading to check for file-format support, to fill atoms_table, and to fill atoms-preview try: - print("Test") + print("Trying upload") r_atoms = ase.io.read(status.latest_file) UPDATE_TEXT = "Upload successful" if r_atoms.get_global_number_of_atoms() > ATOM_LIMIT: @@ -933,18 +933,16 @@ def upload_callback(status): # <------- NEW: du.UploadStatus html.Tr([html.Td(atom.index), html.Td(atom.x), html.Td(atom.y), html.Td(atom.z), html.Td("checkbox")]) for atom in r_atoms] - print(r_atoms.cell) - - atoms_fig = px.scatter_3d(data_frame=pd.DataFrame([atom.x for atom in r_atoms], [atom.x for atom in r_atoms], [atom.x for atom in r_atoms]), x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], - z=[atom.z for atom in r_atoms]), - # sublots to make out the cell - #cell_fig = px.line_3d(x="", y="", z="") - - fig = atoms_fig + print(r_atoms.cell) + atoms_fig = go.Scatter3d(name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], + z=[atom.z for atom in r_atoms], mode='markers') + #cell_fig = + fig.add_trace(atoms_fig) + #fig.add_trace(cell_fig) border_style = "upload-success" From 3613bec45eef679c7fb4f925861befcc316bbe8c Mon Sep 17 00:00:00 2001 From: yyyxam Date: Wed, 9 Aug 2023 23:32:37 +0200 Subject: [PATCH 018/153] comment on cell-preview work --- app.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/app.py b/app.py index be8b4f9..00de7c3 100644 --- a/app.py +++ b/app.py @@ -938,7 +938,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus print(r_atoms.cell) atoms_fig = go.Scatter3d(name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], z=[atom.z for atom in r_atoms], mode='markers') - + # TODO add a 3d mesh / lines out of the cells unit-vectors (r_atoms.cell) #cell_fig = fig.add_trace(atoms_fig) From ea8e9349c62e9740e9f69b15dada1c614e7fff1c Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 18 Aug 2023 17:28:16 +0200 Subject: [PATCH 019/153] 50% of cell-preview done --- app.py | 37 +++++++++++++++++++++++++++++++------ 1 file changed, 31 insertions(+), 6 deletions(-) diff --git a/app.py b/app.py index 00de7c3..5cf840b 100644 --- a/app.py +++ b/app.py @@ -284,7 +284,7 @@ html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem'}), - html.P("Chose the model that MALA should use for calculations"), + html.P("Choose the model that MALA should use for calculations"), dbc.Row([ dbc.Col(dcc.Dropdown(id="model-choice", options=models, value=None, placeholder="-", optionHeight=45, style={"font-size": "0.95em"}), width=9), dbc.Col(dbc.Input(id="model-temp", disabled=True, type="number", min=0, max=10, step=1), width=2), @@ -602,7 +602,8 @@ Input("collapse-upload", "is_open"), prevent_initial_call=True, ) -def toggle_upload(n_header, is_open): +def toggle_upload_section(n_header, is_open): + print("Where??") if n_header: return not is_open @@ -650,7 +651,7 @@ def toggle_plot_choice(n_header, page_state, data, is_open): Input("collapse-atom-list", "is_open"), prevent_initial_call=True, ) -def toggle_upload(n_header, is_open): +def toggle_uploaded_atoms(n_header, is_open): txt = "⌃" if n_header: if is_open: @@ -938,11 +939,36 @@ def upload_callback(status): # <------- NEW: du.UploadStatus print(r_atoms.cell) atoms_fig = go.Scatter3d(name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], z=[atom.z for atom in r_atoms], mode='markers') + + # TODO add a 3d mesh / lines out of the cells unit-vectors (r_atoms.cell) - #cell_fig = + OV = [0, 0, 0] + # coords of each vector, sorted by x/y/z + xCoords = [r_atoms.cell[axis][0] for axis in [0, 1, 2]] + yCoords = [r_atoms.cell[axis][1] for axis in [0, 1, 2]] + zCoords = [r_atoms.cell[axis][2] for axis in [0, 1, 2]] + + X = [item for sublist in zip(OV, xCoords) for item in sublist] + X = X + [xCoords[0], 0, xCoords[1]] + + + Y = [item for sublist in zip(OV, yCoords) for item in sublist] + Y = Y + [yCoords[0], 0, yCoords[1]] + + + Z = [item for sublist in zip(OV, zCoords) for item in sublist] + Z = Z + [zCoords[2], zCoords[2], zCoords[2]] + + print("X: ", X) + print("Y: ", Y) + print("Z: ", Z) + + + + cell_fig = go.Scatter3d(x=X, y=Y, z=Z, mode='lines') fig.add_trace(atoms_fig) - #fig.add_trace(cell_fig) + fig.add_trace(cell_fig) border_style = "upload-success" @@ -1065,7 +1091,6 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): print("UpdateDF started") model_and_temp = {'name': model_choice, 'temperature': float(temp_choice)} - print(model_and_temp) upID = upload["ID"] filepath = upload["PATH"] From 003c90ed18b1cfbff10ea232bf8cf56f9c59be36 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 18 Aug 2023 17:54:51 +0200 Subject: [PATCH 020/153] visual loading progress after running inference properly implemented - needs better positioning --- app.py | 16 ++++++++-------- assets/style.css | 1 - mala_inference.py | 4 +++- 3 files changed, 11 insertions(+), 10 deletions(-) diff --git a/app.py b/app.py index 5cf840b..fd9cbd9 100644 --- a/app.py +++ b/app.py @@ -305,7 +305,8 @@ dbc.ModalFooter( dbc.Button(id="run-mala", disabled=True, children=[dbc.Container(dbc.Row( [ - dbc.Col(dbc.Spinner(dcc.Store(id="df_store"), size="sm", color="success"), className="run-mala-spin", width=1), + #TODO: fix position of spinner + dbc.Col(dbc.Spinner(dcc.Store(id="df_store"), size="sm", color="success"), className="run-mala-spin", width=5), dbc.Col("Run MALA", className="run-mala-but"), dbc.Col(width=1) ] @@ -991,7 +992,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus Input("model-temp", "value"), prevent_initial_call=True ) -def activate_run_MALA(model, temp): +def activate_runMALA_button(model, temp): if model is not None and temp is not None: return False else: @@ -1004,16 +1005,15 @@ def activate_run_MALA(model, temp): Output("upload-modal", "is_open"), [ Input("UP_STORE", "data"), - Input("run-mala", "n_clicks"), - Input("edit-input", "n_clicks") + Input("edit-input", "n_clicks"), + Input("page_state", "data") ], prevent_initial_call=True ) -def open_UP_MODAL(upload, run_mala, edit_input): - if dash.callback_context.triggered_id == "run-mala": +def open_UP_MODAL(upload, edit_input, page_state): + if page_state == "plotting": return False - elif upload is not None: - + if upload is not None: return True else: return False diff --git a/assets/style.css b/assets/style.css index 62b960a..ff63c7a 100644 --- a/assets/style.css +++ b/assets/style.css @@ -12,7 +12,6 @@ } .run-mala-spin { - display: inline; } .run-mala-but { diff --git a/mala_inference.py b/mala_inference.py index 6e7754b..45ed43e 100644 --- a/mala_inference.py +++ b/mala_inference.py @@ -1,4 +1,5 @@ """Script for single MALA inference.""" +import time import mala import numpy as np @@ -65,6 +66,8 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): "voxel": ldos_calculator.voxel, "grid_dimensions": ldos_calculator.grid_dimensions } + # for testing visual loading process + time.sleep(10) return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( @@ -88,5 +91,4 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): "voxel": ldos_calculator.voxel, "grid_dimensions": ldos_calculator.grid_dimensions } - return results From 09f4a62f76a86c5058e1fbf4e4b40179d4ffbe21 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 25 Aug 2023 14:38:06 +0200 Subject: [PATCH 021/153] Atom-/Cell-Preview on upload is implemented --- app.py | 45 ++++++++++++++++++++++++++------------------- 1 file changed, 26 insertions(+), 19 deletions(-) diff --git a/app.py b/app.py index fd9cbd9..315a372 100644 --- a/app.py +++ b/app.py @@ -937,39 +937,46 @@ def upload_callback(status): # <------- NEW: du.UploadStatus - print(r_atoms.cell) atoms_fig = go.Scatter3d(name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], z=[atom.z for atom in r_atoms], mode='markers') + fig.add_trace(atoms_fig) - # TODO add a 3d mesh / lines out of the cells unit-vectors (r_atoms.cell) - OV = [0, 0, 0] - # coords of each vector, sorted by x/y/z - xCoords = [r_atoms.cell[axis][0] for axis in [0, 1, 2]] - yCoords = [r_atoms.cell[axis][1] for axis in [0, 1, 2]] - zCoords = [r_atoms.cell[axis][2] for axis in [0, 1, 2]] - X = [item for sublist in zip(OV, xCoords) for item in sublist] - X = X + [xCoords[0], 0, xCoords[1]] + # Draw the outline of 4 planes and add them as individual traces + # (2 / 6 Planes will be obvious by the 4 surrounding them) + X_axis = r_atoms.cell[0] + Y_axis = r_atoms.cell[1] + Z_axis = r_atoms.cell[2] + # Plane 1: X-Z-1 + x_points = [0, X_axis[0], X_axis[0]+Z_axis[0], Z_axis[0], 0] + y_points = [0, X_axis[1], X_axis[1]+Z_axis[1], Z_axis[1], 0] + z_points = [0, X_axis[2], X_axis[2]+Z_axis[2], Z_axis[2], 0] + fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, mode='lines', marker={'color': 'black'}, name="Cell")) - Y = [item for sublist in zip(OV, yCoords) for item in sublist] - Y = Y + [yCoords[0], 0, yCoords[1]] + # Plane 2: X-Z-2 + x_points = [0+Y_axis[0], X_axis[0]+Y_axis[0], X_axis[0]+Z_axis[0]+Y_axis[0], Z_axis[0]+Y_axis[0], 0+Y_axis[0]] + y_points = [0+Y_axis[1], X_axis[1]+Y_axis[1], X_axis[1]+Z_axis[1]+Y_axis[1], Z_axis[1]+Y_axis[1], 0+Y_axis[1]] + z_points = [0, X_axis[2], X_axis[2]+Z_axis[2], Z_axis[2], 0] + fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, mode='lines', marker={'color': 'black'}, showlegend=False)) + # Plane 3: X-Y-1 + x_points = [0, X_axis[0], X_axis[0]+Y_axis[0], Y_axis[0], 0] + y_points = [0, X_axis[1], X_axis[1]+Y_axis[1], Y_axis[1], 0] + z_points = [0, X_axis[2], X_axis[2]+Y_axis[2], Y_axis[2], 0] + fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, mode='lines', marker={'color': 'black'}, showlegend=False)) - Z = [item for sublist in zip(OV, zCoords) for item in sublist] - Z = Z + [zCoords[2], zCoords[2], zCoords[2]] + # Plane 4: X-Y-2 + x_points = [0, X_axis[0], X_axis[0]+Y_axis[0], Y_axis[0], 0] + y_points = [0, X_axis[1], X_axis[1]+Y_axis[1], Y_axis[1], 0] + z_points = [0+Z_axis[2], X_axis[2]+Z_axis[2], X_axis[2]+Y_axis[2]+Z_axis[2], Y_axis[2]+Z_axis[2], 0+Z_axis[2]] + fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, mode='lines', marker={'color': 'black'}, showlegend=False)) - print("X: ", X) - print("Y: ", Y) - print("Z: ", Z) - cell_fig = go.Scatter3d(x=X, y=Y, z=Z, mode='lines') - fig.add_trace(atoms_fig) - fig.add_trace(cell_fig) border_style = "upload-success" From 6424b2034577fc326476c400f24cbb527e8b6cf7 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Sun, 27 Aug 2023 20:28:42 +0200 Subject: [PATCH 022/153] removed hoverlines for atom/cell-preview --- app.py | 19 ++++++++++++++----- 1 file changed, 14 insertions(+), 5 deletions(-) diff --git a/app.py b/app.py index 315a372..d68608e 100644 --- a/app.py +++ b/app.py @@ -50,6 +50,7 @@ opacity=1, line=dict(width=1, color='DarkSlateGrey')), ) + plot_layout = { 'title': 'Plot', 'height': '75vh', @@ -66,6 +67,12 @@ 'margin-right': '0.5vw' } +removeHoverLines = go.layout.Scene( + xaxis=go.layout.scene.XAxis(spikethickness=0), + yaxis=go.layout.scene.YAxis(spikethickness=0), + zaxis=go.layout.scene.ZAxis(spikethickness=0), + ) + # Graph-Object Scene orient_template = { 'xaxis': { @@ -938,7 +945,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus atoms_fig = go.Scatter3d(name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], - z=[atom.z for atom in r_atoms], mode='markers') + z=[atom.z for atom in r_atoms], mode='markers', hovertemplate='X: %{x}

Y: %{y}
Z: %{z}') fig.add_trace(atoms_fig) @@ -953,26 +960,27 @@ def upload_callback(status): # <------- NEW: du.UploadStatus x_points = [0, X_axis[0], X_axis[0]+Z_axis[0], Z_axis[0], 0] y_points = [0, X_axis[1], X_axis[1]+Z_axis[1], Z_axis[1], 0] z_points = [0, X_axis[2], X_axis[2]+Z_axis[2], Z_axis[2], 0] - fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, mode='lines', marker={'color': 'black'}, name="Cell")) + fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, name="Cell")) # Plane 2: X-Z-2 x_points = [0+Y_axis[0], X_axis[0]+Y_axis[0], X_axis[0]+Z_axis[0]+Y_axis[0], Z_axis[0]+Y_axis[0], 0+Y_axis[0]] y_points = [0+Y_axis[1], X_axis[1]+Y_axis[1], X_axis[1]+Z_axis[1]+Y_axis[1], Z_axis[1]+Y_axis[1], 0+Y_axis[1]] z_points = [0, X_axis[2], X_axis[2]+Z_axis[2], Z_axis[2], 0] - fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, mode='lines', marker={'color': 'black'}, showlegend=False)) + fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False)) # Plane 3: X-Y-1 x_points = [0, X_axis[0], X_axis[0]+Y_axis[0], Y_axis[0], 0] y_points = [0, X_axis[1], X_axis[1]+Y_axis[1], Y_axis[1], 0] z_points = [0, X_axis[2], X_axis[2]+Y_axis[2], Y_axis[2], 0] - fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, mode='lines', marker={'color': 'black'}, showlegend=False)) + fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False)) # Plane 4: X-Y-2 x_points = [0, X_axis[0], X_axis[0]+Y_axis[0], Y_axis[0], 0] y_points = [0, X_axis[1], X_axis[1]+Y_axis[1], Y_axis[1], 0] z_points = [0+Z_axis[2], X_axis[2]+Z_axis[2], X_axis[2]+Y_axis[2]+Z_axis[2], Y_axis[2]+Z_axis[2], 0+Z_axis[2]] - fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, mode='lines', marker={'color': 'black'}, showlegend=False)) + fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False)) + fig.update_scenes(removeHoverLines) @@ -1480,6 +1488,7 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s # adding helperfigure to keep camera-zoom the same, regardless of data(-slicing)-changes fig_upd.add_trace(fig_bound) + fig_upd.update_scenes(removeHoverLines) return fig_upd From ac0ca9da8b02b2194d54a562e4cbe4c044a3f370 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Mon, 28 Aug 2023 12:48:23 +0200 Subject: [PATCH 023/153] equalized methods for plot-crosssections; working on tooltips showing the cs-boundaries --- app.py | 65 ++++++++++++++++++++++++++++++++++++++++++---------------- 1 file changed, 47 insertions(+), 18 deletions(-) diff --git a/app.py b/app.py index d68608e..b4a9490 100644 --- a/app.py +++ b/app.py @@ -481,20 +481,22 @@ # Sliders dbc.Col([ + # TODO: Triggers need work dbc.Row([ dbc.Col(dcc.RangeSlider(id='range-slider-cs-x', disabled=True, min=0, max=1, - step=None, + #step=None, marks=None, pushable=10, # this is a test-value to achieve a roughly 1-Voxel-width-Layer for minimal X-crosssection - tooltip={"placement": "bottom", - "always_visible": False}, updatemode='drag')), dbc.Col(html.Img(id="reset-cs-x", src="/assets/x.svg", n_clicks=0, style={'width': '1.25em'}), width=1) ], style={"margin-top": "7px"}), # X-Axis + dbc.Tooltip(id="x-lower-bound", target="range-slider-cs-x", trigger="hover focus", placement="left"), + dbc.Tooltip(id="x-higher-bound", target="range-slider-cs-x", trigger="hover focus", placement="right"), + dbc.Row([ dbc.Col(dcc.RangeSlider( @@ -503,11 +505,12 @@ pushable=1, min=0, max=1, marks=None, - tooltip={"placement": "bottom", "always_visible": False}, updatemode='drag')), dbc.Col(html.Img(id="reset-cs-y", src="/assets/x.svg", n_clicks=0, style={'width': '1.25em'}), width=1) ]), # Y-Axis + dbc.Tooltip(id="y-lower-bound", target="range-slider-cs-y", trigger="hover focus", placement="left"), + dbc.Tooltip(id="y-higher-bound", target="range-slider-cs-y", trigger="hover focus", placement="right"), dbc.Row([ dbc.Col(dcc.RangeSlider( @@ -516,12 +519,13 @@ pushable=1, min=0, max=1, marks=None, - tooltip={"placement": "bottom", "always_visible": False}, updatemode='drag')), dbc.Col(html.Img(id="reset-cs-z", src="/assets/x.svg", n_clicks=0, style={'width': '1.25em'}), width=1) ]), # Z-Axis + dbc.Tooltip(id="z-lower-bound", target="range-slider-cs-z", trigger="hover", placement="left"), + dbc.Tooltip(id="z-higher-bound", target="range-slider-cs-z", trigger="hover", placement="right"), dbc.Row([ @@ -531,13 +535,14 @@ pushable=True, min=0, max=1, marks=None, - tooltip={"placement": "bottom", "always_visible": False}, updatemode='drag')), dbc.Col(html.Img(id="reset-dense", src="/assets/x.svg", n_clicks=0, style={'width': '1.25em', 'position': 'float'}), width=1), ]), # Density + dbc.Tooltip(id="dense-lower-bound", target="range-slider-dense", trigger="hover", placement="left"), + dbc.Tooltip(id="dense-higher-bound", target="range-slider-dense", trigger="hover", placement="right"), ], width=11), ]), ] @@ -1278,13 +1283,39 @@ def update_tools(data): dense_step = round((max(df['val']) - min(df['val'])) / 30, ndigits=5) - return 0, len(np.unique(df['x']))-1, 1, \ - 0, scale["y_axis"][0], 1, \ - 0, scale["z_axis"][0]-1, 1, \ + 0, len(np.unique(df['y']))-1, 1, \ + 0, len(np.unique(df['z']))-1, 1, \ min(df["val"]), max(df["val"]), dense_step +@app.callback( + Output("x-lower-bound", "children"), + Output("x-higher-bound", "children"), + Output("x-lower-bound", "trigger"), + Input("range-slider-cs-x", "value"), + Input("sc-active-x", "active"), + State("df_store", "data"), +) +def update_slider_bound_indicators(value, active, data): + if data is None: # in case of reset: + raise PreventUpdate + print(active) + if active: + trigger = "hover" + else: + trigger = "click" + dfX = pd.DataFrame(data['MALA_DF']['scatter'])['x'] + + if value is None: + lower = min(dfX) + higher = max(dfX) + else: + lowB, highB = value + lower = np.unique(dfX)[lowB] + higher = np.unique(dfX)[highB] + print(trigger) + return lower, higher, trigger # LAYOUT CALLBACKS # UPDATING CONTENT-CELL 0 @@ -1382,29 +1413,27 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s # TOOLS # these edit the DF before the figure is built # filter-by-density - if slider_range is not None and dense_inactive: # Any slider Input there? + if slider_range is not None and dense_inactive: # Any slider Input there? Do: low, high = slider_range mask = (dfu['val'] >= low) & (dfu['val'] <= high) dfu = dfu[mask] # x-Cross-section - if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? + if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: low, high = slider_range_cs_x - print("low: ", low, " high: ", high) - - mask = (dfu['x'] >= np.unique(dfu['x'])[low]) & (dfu['x'] <= np.unique(dfu['x'])[high]) + mask = (dfu['x'] >= np.unique(df['x'])[low]) & (dfu['x'] <= np.unique(df['x'])[high]) dfu = dfu[mask] # Y-Cross-section - if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? + if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: low, high = slider_range_cs_y - mask = (dfu['y'] >= min(dfu["y"])+low*y_step) & (dfu['y'] <= max(dfu["y"])-(scale["y_axis"][0]-1-high)*y_step) + mask = mask = (dfu['y'] >= np.unique(df['y'])[low]) & (dfu['y'] <= np.unique(df['y'])[high]) dfu = dfu[mask] # Z-Cross-section - if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? + if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: low, high = slider_range_cs_z - mask = (dfu['z'] >= min(dfu["z"])+low*z_step) & (dfu['z'] <= max(dfu["z"])-(scale["z_axis"][0]-1-high)*z_step) + mask = mask = (dfu['z'] >= np.unique(df['z'])[low]) & (dfu['z'] <= np.unique(df['z'])[high]) dfu = dfu[mask] # SETTINGS From 20a2d80ee4927cfd0c30feeed66c777bf80b3967 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Mon, 28 Aug 2023 15:50:59 +0200 Subject: [PATCH 024/153] added TODOs --- app.py | 97 +++++++++++++++++++++++++++++++++++++++++++++++++--------- 1 file changed, 83 insertions(+), 14 deletions(-) diff --git a/app.py b/app.py index b4a9490..b013190 100644 --- a/app.py +++ b/app.py @@ -24,7 +24,11 @@ # CONSTANTS ATOM_LIMIT = 200 -# TODO need an overhaul +# TODO implement caching of the dataset to improve performance +# as in: https://dash.plotly.com/performance + +# TODO: implement patching so that figures are updated, nor recreated +# as in: https://dash.plotly.com/partial-properties models = json.load(open("./models/model_list.json")) # "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] @@ -524,8 +528,8 @@ style={'width': '1.25em'}), width=1) ]), # Z-Axis - dbc.Tooltip(id="z-lower-bound", target="range-slider-cs-z", trigger="hover", placement="left"), - dbc.Tooltip(id="z-higher-bound", target="range-slider-cs-z", trigger="hover", placement="right"), + dbc.Tooltip(id="z-lower-bound", target="range-slider-cs-z", trigger="hover focus", placement="left"), + dbc.Tooltip(id="z-higher-bound", target="range-slider-cs-z", trigger="hover focus", placement="right"), dbc.Row([ @@ -541,8 +545,8 @@ width=1), ]), # Density - dbc.Tooltip(id="dense-lower-bound", target="range-slider-dense", trigger="hover", placement="left"), - dbc.Tooltip(id="dense-higher-bound", target="range-slider-dense", trigger="hover", placement="right"), + dbc.Tooltip(id="dense-lower-bound", target="range-slider-dense", trigger="hover focus", placement="left"), + dbc.Tooltip(id="dense-higher-bound", target="range-slider-dense", trigger="hover focus", placement="right"), ], width=11), ]), ] @@ -1208,7 +1212,6 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): # SC SETTINGS STORING -# TODO: fix Opacity/Outline (Double Binding?) @app.callback( Output("sc_settings", "data"), Output("sc-outline", "value"), @@ -1288,22 +1291,25 @@ def update_tools(data): 0, len(np.unique(df['z']))-1, 1, \ min(df["val"]), max(df["val"]), dense_step +# TODO: maybe use popover instead of tooltip +# Updating slider-range indicators X @app.callback( Output("x-lower-bound", "children"), Output("x-higher-bound", "children"), Output("x-lower-bound", "trigger"), Input("range-slider-cs-x", "value"), - Input("sc-active-x", "active"), - State("df_store", "data"), + Input("range-slider-cs-x", "disabled"), + State("df_store", "data"),State("x-lower-bound", "trigger") ) -def update_slider_bound_indicators(value, active, data): +def update_slider_bound_indicators_X(value, disabled, data, trigger): if data is None: # in case of reset: raise PreventUpdate - print(active) - if active: - trigger = "hover" + + # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param + if disabled: + trigger = None else: - trigger = "click" + trigger = "hover" dfX = pd.DataFrame(data['MALA_DF']['scatter'])['x'] @@ -1314,9 +1320,72 @@ def update_slider_bound_indicators(value, active, data): lowB, highB = value lower = np.unique(dfX)[lowB] higher = np.unique(dfX)[highB] - print(trigger) return lower, higher, trigger + +# Updating slider-range indicators Y +@app.callback( + Output("y-lower-bound", "children"), + Output("y-higher-bound", "children"), + Output("y-lower-bound", "trigger"), + Input("range-slider-cs-y", "value"), + Input("range-slider-cs-y", "disabled"), + State("df_store", "data"),State("x-lower-bound", "trigger") +) +def update_slider_bound_indicators_Y(value, disabled, data, trigger): + if data is None: # in case of reset: + raise PreventUpdate + + # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param + if disabled: + trigger = None + else: + trigger = "hover" + + dfY = pd.DataFrame(data['MALA_DF']['scatter'])['y'] + + if value is None: + lower = min(dfY) + higher = max(dfY) + else: + lowB, highB = value + lower = np.unique(dfY)[lowB] + higher = np.unique(dfY)[highB] + return lower, higher, trigger + + +# Updating slider-range indicators Z +@app.callback( + Output("z-lower-bound", "children"), + Output("z-higher-bound", "children"), + Output("z-lower-bound", "trigger"), + Input("range-slider-cs-z", "value"), + Input("range-slider-cs-z", "disabled"), + State("df_store", "data"),State("x-lower-bound", "trigger") +) +def update_slider_bound_indicators_Z(value, disabled, data, trigger): + if data is None: # in case of reset: + raise PreventUpdate + + # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param + if disabled: + trigger = None + else: + trigger = "hover" + + dfZ = pd.DataFrame(data['MALA_DF']['scatter'])['z'] + + if value is None: + lower = min(dfZ) + higher = max(dfZ) + else: + lowB, highB = value + lower = np.unique(dfZ)[lowB] + higher = np.unique(dfZ)[highB] + return lower, higher, trigger + + + # LAYOUT CALLBACKS # UPDATING CONTENT-CELL 0 From 0c79ae4b184899867d9528d9ef67773fe34f9c08 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 29 Aug 2023 17:21:27 +0200 Subject: [PATCH 025/153] added cell boundaries for main plot --- app.py | 85 ++++++++++++++++++++++++++++++---------------------------- 1 file changed, 44 insertions(+), 41 deletions(-) diff --git a/app.py b/app.py index b013190..6d1cc03 100644 --- a/app.py +++ b/app.py @@ -348,6 +348,7 @@ dbc.Checkbox(label='Outline', value=True, id='sc-outline', style={'text-align': 'left', "font-size": "0.85em"}), dbc.Checkbox(label='Atoms', value=True, id='sc-atoms', style={'text-align': 'left', "font-size": "0.85em"}), + dbc.Checkbox(label='Cell', value=True, id='cell-boundaries', style={'text-align': 'left', "font-size": "0.85em"}), html.Hr(), @@ -493,7 +494,7 @@ max=1, #step=None, marks=None, - pushable=10, # this is a test-value to achieve a roughly 1-Voxel-width-Layer for minimal X-crosssection + pushable=10, # the sheared plane needs a range of values to be able to slice down to approx. 1 layer updatemode='drag')), dbc.Col(html.Img(id="reset-cs-x", src="/assets/x.svg", n_clicks=0, style={'width': '1.25em'}), width=1) @@ -600,6 +601,7 @@ p_layout_landing = dbc.Container([ dcc.Store(id="page_state", data="landing"), dcc.Store(id="UP_STORE"), + dcc.Store(id="BOUNDARIES_STORE"), dcc.Store(id="choice_store", data="scatter"), dcc.Store(id="sc_settings"), html.Div(skel_layout, id="content-layout") @@ -620,7 +622,6 @@ prevent_initial_call=True, ) def toggle_upload_section(n_header, is_open): - print("Where??") if n_header: return not is_open @@ -921,7 +922,7 @@ def upload_exception(): @du.callback( - output=[Output("output-upload-state", "children"), Output("UP_STORE", "data"), Output("atom-limit-warning", "is_open"), Output("atoms_list", "children"), Output("atoms-preview", "figure"), Output("upload-data", "className")], + output=[Output("output-upload-state", "children"), Output("UP_STORE", "data"), Output("atom-limit-warning", "is_open"), Output("atoms_list", "children"), Output("atoms-preview", "figure"), Output("upload-data", "className"), Output("BOUNDARIES_STORE", "data")], id="upload-data" ) def upload_callback(status): # <------- NEW: du.UploadStatus @@ -940,6 +941,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus UP_STORE = {"ID": status.upload_id, "PATH": str(status.latest_file.resolve())} LIMIT_EXCEEDED = False fig = px.scatter_3d() + boundaries = [] # ASE.reading to check for file-format support, to fill atoms_table, and to fill atoms-preview try: print("Trying upload") @@ -956,7 +958,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus atoms_fig = go.Scatter3d(name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], z=[atom.z for atom in r_atoms], mode='markers', hovertemplate='X: %{x}

Y: %{y}
Z: %{z}') - fig.add_trace(atoms_fig) + # Draw the outline of 4 planes and add them as individual traces @@ -970,29 +972,30 @@ def upload_callback(status): # <------- NEW: du.UploadStatus y_points = [0, X_axis[1], X_axis[1]+Z_axis[1], Z_axis[1], 0] z_points = [0, X_axis[2], X_axis[2]+Z_axis[2], Z_axis[2], 0] fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, name="Cell")) - + boundarie1 = go.Scatter3d(name="cell", x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}) # Plane 2: X-Z-2 x_points = [0+Y_axis[0], X_axis[0]+Y_axis[0], X_axis[0]+Z_axis[0]+Y_axis[0], Z_axis[0]+Y_axis[0], 0+Y_axis[0]] y_points = [0+Y_axis[1], X_axis[1]+Y_axis[1], X_axis[1]+Z_axis[1]+Y_axis[1], Z_axis[1]+Y_axis[1], 0+Y_axis[1]] z_points = [0, X_axis[2], X_axis[2]+Z_axis[2], Z_axis[2], 0] fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False)) + boundarie2 = go.Scatter3d(name="cell", x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False) # Plane 3: X-Y-1 x_points = [0, X_axis[0], X_axis[0]+Y_axis[0], Y_axis[0], 0] y_points = [0, X_axis[1], X_axis[1]+Y_axis[1], Y_axis[1], 0] z_points = [0, X_axis[2], X_axis[2]+Y_axis[2], Y_axis[2], 0] fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False)) - + boundarie3 = go.Scatter3d(name="cell", x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False) # Plane 4: X-Y-2 x_points = [0, X_axis[0], X_axis[0]+Y_axis[0], Y_axis[0], 0] y_points = [0, X_axis[1], X_axis[1]+Y_axis[1], Y_axis[1], 0] z_points = [0+Z_axis[2], X_axis[2]+Z_axis[2], X_axis[2]+Y_axis[2]+Z_axis[2], Y_axis[2]+Z_axis[2], 0+Z_axis[2]] fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False)) + boundarie4 = go.Scatter3d(name="cell", x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False) + boundaries = [boundarie1, boundarie2, boundarie3, boundarie4] fig.update_scenes(removeHoverLines) - - - + fig.add_trace(atoms_fig) @@ -1004,7 +1007,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus except ase.io.formats.UnknownFileTypeError: r_atoms, UPDATE_TEXT, UP_STORE, table_rows, border_style = upload_exception() - return UPDATE_TEXT, UP_STORE, LIMIT_EXCEEDED, table_rows, go.Figure(fig), border_style + return UPDATE_TEXT, UP_STORE, LIMIT_EXCEEDED, table_rows, go.Figure(fig), border_style, boundaries # END DASH UPLOADER @@ -1215,22 +1218,24 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): @app.callback( Output("sc_settings", "data"), Output("sc-outline", "value"), - [Input('sc-size', 'value'), - Input("sc-outline", "value"), - Input("sc-atoms", "value"), - Input("sc-opac", "value") - ], + Input('sc-size', 'value'), + Input("sc-outline", "value"), + Input("sc-atoms", "value"), + Input("sc-opac", "value"), State("sc_settings", "data"), + Input("cell-boundaries", "value") ) -def update_settings_store(size, outline, atoms, opac, saved): +def update_settings_store(size, outline, atoms, opac, saved, cell): if saved is None: # default settings settings = { - "size": 12, - "opac": 1, - "outline": True, + "size": 12, # particle size + "opac": 1, # particle opacity + "outline": True, # particle outline "atoms": True, + "cell": 5 # cell boundaries (color) } + else: settings = saved if dash.callback_context.triggered_id == "sc-size": @@ -1245,6 +1250,12 @@ def update_settings_store(size, outline, atoms, opac, saved): settings["outline"] = outline elif dash.callback_context.triggered_id == "sc-atoms": settings["atoms"] = atoms + elif dash.callback_context.triggered_id == "cell-boundaries": + if cell: + settings["cell"] = 5 + else: + settings["cell"] = 0.01 + # for disabling cell-boundaries, we just show them in white for now - should reduce lines thickness return settings, settings["outline"] @@ -1429,13 +1440,14 @@ def updateMC0(state, data): [State("scatter-plot", "relayoutData"), State("cam_store", "data"), Input("df_store", "data"), - State("scatter-plot", "figure") + State("scatter-plot", "figure"), + State("BOUNDARIES_STORE", "data") ], ) def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, slider_range_cs_y, cs_y_inactive, slider_range_cs_z, cs_z_inactive, settings, - cam_default, cam_xy, cam_xz, cam_yz, relayout_data, stored_cam_settings, f_data, fig): + cam_default, cam_xy, cam_xz, cam_yz, relayout_data, stored_cam_settings, f_data, fig, boundaries_fig): # TODO: make this function more efficient # - for example on settings-change, only update the settings and take the fig from relayout data instead of redefining it # --> most likely only possible with client-side-callbacks @@ -1462,20 +1474,9 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s atoms = pd.DataFrame(f_data['INPUT_DF']) no_of_atoms = len(atoms) - # just 8 cornerpoints to keep the camera static when slicing - otherwise it will zoom if f.e. width shrinks - df_bound = df.from_dict({ - 'x': [min(dfu['x']), min(dfu['x']), min(dfu['x']), min(dfu['x']), max(dfu['x']), max(dfu['x']), max(dfu['x']), - max(dfu['x'])], - 'y': [min(dfu['y']), min(dfu['y']), max(dfu['y']), max(dfu['y']), min(dfu['y']), min(dfu['y']), max(dfu['y']), - max(dfu['y'])], - 'z': [min(dfu['z']), max(dfu['z']), min(dfu['z']), max(dfu['z']), min(dfu['z']), max(dfu['z']), min(dfu['z']), - max(dfu['z'])] - - }) - fig_bound = go.Scatter3d( - x=df_bound['x'], y=df_bound['y'], z=df_bound['z'], mode='markers', - marker=dict(size=0, color='white'), visible=False, showlegend=False, - ) + + + fig_bound=boundaries_fig # Dataframes are ready now @@ -1490,19 +1491,19 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s # x-Cross-section if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: low, high = slider_range_cs_x - mask = (dfu['x'] >= np.unique(df['x'])[low]) & (dfu['x'] <= np.unique(df['x'])[high]) + mask = (dfu['x'] >= np.unique(df['x'])[low]) & (dfu['x'] < np.unique(df['x'])[high]) dfu = dfu[mask] # Y-Cross-section if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: low, high = slider_range_cs_y - mask = mask = (dfu['y'] >= np.unique(df['y'])[low]) & (dfu['y'] <= np.unique(df['y'])[high]) + mask = (dfu['y'] >= np.unique(df['y'])[low]) & (dfu['y'] < np.unique(df['y'])[high]) dfu = dfu[mask] # Z-Cross-section if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: low, high = slider_range_cs_z - mask = mask = (dfu['z'] >= np.unique(df['z'])[low]) & (dfu['z'] <= np.unique(df['z'])[high]) + mask = (dfu['z'] >= np.unique(df['z'])[low]) & (dfu['z'] < np.unique(df['z'])[high]) dfu = dfu[mask] # SETTINGS @@ -1585,9 +1586,12 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s ''' # adding helperfigure to keep camera-zoom the same, regardless of data(-slicing)-changes - fig_upd.add_trace(fig_bound) + for i in fig_bound: + fig_upd.add_trace(i) + print(type(settings['cell'])) + fig_upd.update_traces(patch=dict(line={'width': settings['cell']}), selector=dict(name="cell")) fig_upd.update_scenes(removeHoverLines) - + # TODO cell visibility (line width) needs work return fig_upd @@ -1609,7 +1613,6 @@ def updateOrientation(saved_cam): fig_upd = orient_fig fig_upd.update_layout(scene_camera={'up': {'x': 0, 'y': 0, 'z': 1}, 'center': {'x': 0, 'y': 0, 'z': 0}, 'eye': saved_cam['eye']}, clickmode="none", dragmode=False) - print(saved_cam) return fig_upd From c5151c79cd140a2c0897698045121be22b2b75a2 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 29 Aug 2023 18:03:49 +0200 Subject: [PATCH 026/153] 1-layer slicing of the plot now works --- app.py | 67 ++++++++++------------------------------------- mala_inference.py | 2 +- 2 files changed, 15 insertions(+), 54 deletions(-) diff --git a/app.py b/app.py index 6d1cc03..88872c2 100644 --- a/app.py +++ b/app.py @@ -145,16 +145,6 @@ # just needed for styling of some headings indent = ' ' -# defining plot-choice-items -radioItems = dbc.RadioItems( - options=[ - {"label": "Points", "value": "scatter"}, - {"label": "Volume", "value": "volume", 'id': 'vol-warn'}, - ], style={"font-size": "0.85em"}, - inline=True, - id="plot-choice", -) - # ------------------------------- # Figs def_fig = go.Figure(go.Scatter3d(x=[1], y=[1], z=[1], showlegend=False)) @@ -487,6 +477,7 @@ # Sliders dbc.Col([ # TODO: Triggers need work + # TODO: rangesliders are only optimized with the example cell used in current models. Differently sheared planes will mess things up, as will cells with bigger datasets (minimum slice will grow/shrink) dbc.Row([ dbc.Col(dcc.RangeSlider(id='range-slider-cs-x', disabled=True, @@ -507,7 +498,7 @@ dbc.Col(dcc.RangeSlider( id='range-slider-cs-y', disabled=True, - pushable=1, + pushable=0, min=0, max=1, marks=None, updatemode='drag')), @@ -521,7 +512,7 @@ dbc.Col(dcc.RangeSlider( id='range-slider-cs-z', disabled=True, - pushable=1, + pushable=0, min=0, max=1, marks=None, updatemode='drag')), @@ -626,37 +617,6 @@ def toggle_upload_section(n_header, is_open): return not is_open -# this callback is totally optional and only decides if the reset-button should also reset plot-choice -# turned off for development by PreventingUpdate for now -@app.callback( - Output("plot-choice", "value"), - Input("reset-data", "n_clicks"), - prevent_initial_call=True, -) -def resetPlotChoice(trigger_reset): - raise PreventUpdate - return [] - - -@app.callback( - Output("collapse-plot-choice", "is_open"), - [Input("open-plot-choice", "n_clicks"), - Input("page_state", "data"), - Input("df_store", "data"), - Input("collapse-plot-choice", "is_open")], - prevent_initial_call=True, -) -def toggle_plot_choice(n_header, page_state, data, is_open): - # open plot-style-chooser when state is uploaded - if dash.callback_context.triggered_id == "open-plot-choice": - return not is_open - elif dash.callback_context.triggered_id == "page_state" or "df_store": - if data is not None: - return True - else: - return False - - # end of sidebar_l collapses @@ -1436,18 +1396,17 @@ def updateMC0(state, data): Input("x-y-cam", "n_clicks"), Input("x-z-cam", "n_clicks"), Input("y-z-cam", "n_clicks"), + + State("cam_store", "data"), + Input("df_store", "data"), + State("scatter-plot", "figure"), + State("BOUNDARIES_STORE", "data") ], - [State("scatter-plot", "relayoutData"), - State("cam_store", "data"), - Input("df_store", "data"), - State("scatter-plot", "figure"), - State("BOUNDARIES_STORE", "data") - ], ) def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, slider_range_cs_y, cs_y_inactive, slider_range_cs_z, cs_z_inactive, settings, - cam_default, cam_xy, cam_xz, cam_yz, relayout_data, stored_cam_settings, f_data, fig, boundaries_fig): + cam_default, cam_xy, cam_xz, cam_yz, stored_cam_settings, f_data, fig, boundaries_fig): # TODO: make this function more efficient # - for example on settings-change, only update the settings and take the fig from relayout data instead of redefining it # --> most likely only possible with client-side-callbacks @@ -1491,19 +1450,21 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s # x-Cross-section if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: low, high = slider_range_cs_x - mask = (dfu['x'] >= np.unique(df['x'])[low]) & (dfu['x'] < np.unique(df['x'])[high]) + mask = (dfu['x'] >= np.unique(df['x'])[low]) & (dfu['x'] <= np.unique(df['x'])[high]) + print("low: ", low), + print(min(dfu['x'])) dfu = dfu[mask] # Y-Cross-section if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: low, high = slider_range_cs_y - mask = (dfu['y'] >= np.unique(df['y'])[low]) & (dfu['y'] < np.unique(df['y'])[high]) + mask = (dfu['y'] >= np.unique(df['y'])[low]) & (dfu['y'] <= np.unique(df['y'])[high]) dfu = dfu[mask] # Z-Cross-section if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: low, high = slider_range_cs_z - mask = (dfu['z'] >= np.unique(df['z'])[low]) & (dfu['z'] < np.unique(df['z'])[high]) + mask = (dfu['z'] >= np.unique(df['z'])[low]) & (dfu['z'] <= np.unique(df['z'])[high]) dfu = dfu[mask] # SETTINGS diff --git a/mala_inference.py b/mala_inference.py index 45ed43e..f251192 100644 --- a/mala_inference.py +++ b/mala_inference.py @@ -67,7 +67,7 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): "grid_dimensions": ldos_calculator.grid_dimensions } # for testing visual loading process - time.sleep(10) + #time.sleep(10) return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( From efaa07dc9268c77a7501cc1836f312b2807b21fe Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 29 Aug 2023 21:12:26 +0200 Subject: [PATCH 027/153] ipmlementing Patch()-feature - settings need work --- app.py | 199 ++++++++++++++++++++++++++++++++------------------------- 1 file changed, 111 insertions(+), 88 deletions(-) diff --git a/app.py b/app.py index 88872c2..6c413aa 100644 --- a/app.py +++ b/app.py @@ -8,8 +8,7 @@ import dash_bootstrap_components as dbc from dash.dependencies import Input, Output, State -from dash import dcc, html - +from dash import dcc, html, Patch from dash.exceptions import PreventUpdate # visualization @@ -1379,17 +1378,9 @@ def updateMC0(state, data): ''' @app.callback( - Output("scatter-plot", "figure"), + Output("scatter-plot", "figure", allow_duplicate=True), [ - # Tools - Input("range-slider-dense", "value"), - Input("active-dense", "active"), - Input("range-slider-cs-x", "value"), - Input("sc-active-x", "active"), - Input("range-slider-cs-y", "value"), - Input("sc-active-y", "active"), - Input("range-slider-cs-z", "value"), - Input("sc-active-z", "active"), + # Settings Input("sc_settings", "data"), Input("default-cam", "n_clicks"), @@ -1402,18 +1393,16 @@ def updateMC0(state, data): State("scatter-plot", "figure"), State("BOUNDARIES_STORE", "data") ], + prevent_initial_call = 'initial_duplicate', ) -def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, slider_range_cs_y, cs_y_inactive, - slider_range_cs_z, cs_z_inactive, +def updatePlot( settings, cam_default, cam_xy, cam_xz, cam_yz, stored_cam_settings, f_data, fig, boundaries_fig): # TODO: make this function more efficient - # - for example on settings-change, only update the settings and take the fig from relayout data instead of redefining it - # --> most likely only possible with client-side-callbacks + patched_fig = Patch() # DATA # the density-Dataframe that we're updating, taken from df_store (=f_data) - if f_data is None: raise PreventUpdate @@ -1435,81 +1424,67 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s - fig_bound=boundaries_fig + #fig_bound = boundaries_fig # Dataframes are ready now + fig_bound=boundaries_fig + fig_upd = go.Figure() + # INIT PLOT + if dash.callback_context.triggered[0]['prop_id'] == ".": + print("InIT") + patched_fig = px.scatter_3d( + dfu, x="x", y="y", z="z", + color="val", + hover_data=['val'], + color_continuous_scale=px.colors.sequential.Inferno_r, + range_color=[min(df['val']), max(df['val'])], + # takes color range from original dataset, so colors don't change + ) + patched_fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), paper_bgcolor="#f8f9fa", showlegend=False, + modebar_remove=["zoom", "resetcameradefault", "resetcameralastsave"], template=templ1) - # TOOLS - # these edit the DF before the figure is built - # filter-by-density - if slider_range is not None and dense_inactive: # Any slider Input there? Do: - low, high = slider_range - mask = (dfu['val'] >= low) & (dfu['val'] <= high) - dfu = dfu[mask] + patched_fig.update_coloraxes(colorbar={'thickness': 10, 'title': '', 'len': 0.9}) - # x-Cross-section - if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: - low, high = slider_range_cs_x - mask = (dfu['x'] >= np.unique(df['x'])[low]) & (dfu['x'] <= np.unique(df['x'])[high]) - print("low: ", low), - print(min(dfu['x'])) - dfu = dfu[mask] + # adding helperfigure to keep camera-zoom the same, regardless of data(-slicing)-changes + for i in fig_bound: + patched_fig.add_trace(i) + patched_fig.update_traces(patch=dict(line={'width': settings['cell']}), selector=dict(name="cell")) + patched_fig.update_scenes(removeHoverLines) - # Y-Cross-section - if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: - low, high = slider_range_cs_y - mask = (dfu['y'] >= np.unique(df['y'])[low]) & (dfu['y'] <= np.unique(df['y'])[high]) - dfu = dfu[mask] - # Z-Cross-section - if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: - low, high = slider_range_cs_z - mask = (dfu['z'] >= np.unique(df['z'])[low]) & (dfu['z'] <= np.unique(df['z'])[high]) - dfu = dfu[mask] # SETTINGS - # plot-settings - - # ADD ATOMS - if settings["atoms"]: - atom_colors = [] - for i in range(0, int(no_of_atoms)): - atom_colors.append("green") - atoms_fig = go.Scatter3d(name="Atoms", x=atoms['x'], y=atoms['y'], z=atoms['z'], mode='markers', - marker=dict(size=30, color=atom_colors, line=dict(width=1, color='DarkSlateGrey'))) - else: - atoms_fig = go.Figure() - - # creating the figure, updating some things - - # updating fig according to (cs'd) DF - fig_upd = px.scatter_3d( - dfu, x="x", y="y", z="z", - color="val", - hover_data=['val'], - opacity=settings["opac"], - color_continuous_scale=px.colors.sequential.Inferno_r, - range_color=[min(df['val']), max(df['val'])], - # takes color range from original dataset, so colors don't change - ) - # Outline settings - if settings["outline"]: - outlined = dict(width=1, color='DarkSlateGrey') - else: - outlined = dict(width=0, color='DarkSlateGrey') + elif dash.callback_context.triggered_id == "sc_settings": - # applying marker settings - fig_upd.update_traces(marker=dict(size=settings["size"], line=outlined), selector=dict(mode='markers')) + # Define outline settings + if settings["outline"]: + outlined = dict(width=1, color='DarkSlateGrey') + else: + outlined = dict(width=0, color='DarkSlateGrey') + + # Define ATOMS-fig + if settings["atoms"]: + atom_colors = [] + for i in range(0, int(no_of_atoms)): + atom_colors.append("green") + atoms_fig = go.Scatter3d(name="Atoms", x=atoms['x'], y=atoms['y'], z=atoms['z'], mode='markers', + marker=dict(size=30, color=atom_colors, + line=dict(width=1, color='DarkSlateGrey'))) + else: + atoms_fig = go.Figure() + + + + patched_fig['data'][0]['marker']['line'] = outlined + patched_fig['data'][0]['marker']['size'] = settings["size"] + patched_fig['data'][0]['marker']['opacity'] = settings["opac"] + patched_fig['data'][4] = atoms_fig + + + # updating fig according to (cs'd) DF (TO BE DEPRECATED) - # atoms fig - if settings["atoms"]: - fig_upd.add_trace(atoms_fig) - # UPDATING FIG-SCENE- and Layout- PROPERTIES - fig_upd.update_layout(margin=dict(l=0, r=0, b=0, t=0), paper_bgcolor="#f8f9fa", showlegend=False, - modebar_remove=["zoom", "resetcameradefault", "resetcameralastsave"]) - fig_upd.update_coloraxes(colorbar={'thickness': 10, 'title': '', 'len': 0.9}) # CAMERA if dash.callback_context.triggered_id == "default-cam": @@ -1546,14 +1521,9 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s to the most recently stored manually adjusted camera position ''' - # adding helperfigure to keep camera-zoom the same, regardless of data(-slicing)-changes - for i in fig_bound: - fig_upd.add_trace(i) - print(type(settings['cell'])) - fig_upd.update_traces(patch=dict(line={'width': settings['cell']}), selector=dict(name="cell")) - fig_upd.update_scenes(removeHoverLines) - # TODO cell visibility (line width) needs work - return fig_upd + + + return patched_fig ''' maybe interesting: animations on plot change: @@ -1564,6 +1534,59 @@ def updatePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, s ''' +@app.callback( + Output("scatter-plot", "figure"), + # Tools + Input("range-slider-dense", "value"), + Input("active-dense", "active"), + Input("range-slider-cs-x", "value"), + Input("sc-active-x", "active"), + Input("range-slider-cs-y", "value"), + Input("sc-active-y", "active"), + Input("range-slider-cs-z", "value"), + Input("sc-active-z", "active"), + # Data + State("df_store", "data"), + prevent_initial_call=True, + ) +def slicePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, slider_range_cs_y, cs_y_inactive, + slider_range_cs_z, cs_z_inactive, f_data): + df = pd.DataFrame(f_data['MALA_DF']['scatter']) + dfu = df.copy() + + # TOOLS + # filter-by-density + if slider_range is not None and dense_inactive: # Any slider Input there? Do: + low, high = slider_range + mask = (dfu['val'] >= low) & (dfu['val'] <= high) + dfu = dfu[mask] + + # slice X + if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: + low, high = slider_range_cs_x + mask = (dfu['x'] >= np.unique(df['x'])[low]) & (dfu['x'] <= np.unique(df['x'])[high]) + dfu = dfu[mask] + + # slice Y + if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: + low, high = slider_range_cs_y + mask = (dfu['y'] >= np.unique(df['y'])[low]) & (dfu['y'] <= np.unique(df['y'])[high]) + dfu = dfu[mask] + + # slice Z + if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: + low, high = slider_range_cs_z + mask = (dfu['z'] >= np.unique(df['z'])[low]) & (dfu['z'] <= np.unique(df['z'])[high]) + dfu = dfu[mask] + + patched_fig = Patch() + patched_fig['data'][0]['x'] = dfu['x'] + patched_fig['data'][0]['y'] = dfu['y'] + patched_fig['data'][0]['z'] = dfu['z'] + patched_fig['data'][0]['marker']['color'] = dfu['val'] + + return patched_fig + @app.callback( Output("orientation", "figure"), From 176d34147ea25e7ff1d2a3e1d561916bb138ce65 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Wed, 30 Aug 2023 10:23:12 +0200 Subject: [PATCH 028/153] optimization, bug fixing and todos - outline checkbox bug reappeared, positioning of loading Spinner is last important todo --- app.py | 311 +++++++++++++++++++++++------------------------ assets/style.css | 7 -- 2 files changed, 152 insertions(+), 166 deletions(-) diff --git a/app.py b/app.py index 6c413aa..af0d092 100644 --- a/app.py +++ b/app.py @@ -146,12 +146,12 @@ # ------------------------------- # Figs + # Default fig for the main plot - gets overwritten on initial plot update, after that it gets patched on update def_fig = go.Figure(go.Scatter3d(x=[1], y=[1], z=[1], showlegend=False)) def_fig.update_scenes(xaxis_visible=False, yaxis_visible=False, zaxis_visible=False, xaxis_showgrid=False, yaxis_showgrid=False, zaxis_showgrid=False) orient_fig = go.Figure() - orient_fig.update_scenes(orient_template) orient_fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), title=dict(text="test")) orient_fig.add_trace( @@ -297,24 +297,38 @@ ATOM_LIMIT) + ") for short render times. Be aware that continuing with the uploaded data may negatively impact waiting times.", color="warning"), # only to be displayed if ATOM_LIMIT is exceeded (maybe as an alert window too) - # dbc.ModalFooter("The amount of Atoms you want to display exceeds our threshold (" + str( - # ATOM_LIMIT) + ") for short render times. Be aware that continuing with the uploaded data may negatively impact waiting times."), ]), dbc.ModalFooter( - dbc.Button(id="run-mala", disabled=True, children=[dbc.Container(dbc.Row( - [ - #TODO: fix position of spinner - dbc.Col(dbc.Spinner(dcc.Store(id="df_store"), size="sm", color="success"), className="run-mala-spin", width=5), - dbc.Col("Run MALA", className="run-mala-but"), - dbc.Col(width=1) - ] - ))], color="success", outline=True), + dbc.Button(id="run-mala", disabled=True, children=[ + + html.Div(dbc.Spinner(dcc.Store(id="df_store"), size="sm", color="success")), + html.Div("Run MALA", className="run-mala-but") + + #dbc.Container( + #dbc.Row( + + + #[ + #TODO: fix position of spinner + #dbc.Col(dbc.Spinner(dcc.Store(id="df_store"), size="sm", color="success"), className="run-mala-spin", width=5), + #dbc.Col("Run MALA", className="run-mala-but", width=6), + #dbc.Col(width=1) + #] + + + #) + #) + + ], color="success", outline=True), style={'justify-content': "center"} ) ], id="upload-modal", size="lg", is_open=False), + + # TODO: Extract Inference to another Collapse below upload section. Have a reset for both upload and inference + ], className="sidebar") # Right SIDEBAR (default) content @@ -589,11 +603,11 @@ # app.layouts content gets updated, which makes our app reactive p_layout_landing = dbc.Container([ - dcc.Store(id="page_state", data="landing"), - dcc.Store(id="UP_STORE"), + dcc.Store(id="page_state", data="landing"), # determines what is rendered as main content (among other things?) + dcc.Store(id="UP_STORE"), # Info on uploaded file (path, ...) dcc.Store(id="BOUNDARIES_STORE"), - dcc.Store(id="choice_store", data="scatter"), - dcc.Store(id="sc_settings"), + #dcc.Store(id="choice_store", data="scatter"), # unused right now (for multiple vis-options) + dcc.Store(id="sc_settings"), # parameters of the righthand sidebar, used to update plot html.Div(skel_layout, id="content-layout") ], fluid=True, style={'height': '100vh', 'width': '100vw', 'background-color': '#023B59'}) app.layout = p_layout_landing @@ -641,7 +655,7 @@ def toggle_uploaded_atoms(n_header, is_open): @app.callback( Output("open-bot-canv", "is_open"), Input("page_state", "data"), - Input("offcanvas-bot", "is_open"), + State("offcanvas-bot", "is_open"), prevent_initial_call=True, ) def toggle_bot_button(page_state, canv_open): @@ -652,7 +666,7 @@ def toggle_bot_button(page_state, canv_open): return False else: - return False + return dash.no_update # show button if we're plotting and if bot-canvas is closed @@ -745,46 +759,28 @@ def toggle_density_sc(n_d, active, bc): @app.callback( Output("range-slider-cs-x", "value"), - Input("reset-cs-x", "n_clicks"), - Input("df_store", "data"), - prevent_initial_call=True) -def reset_cs_x(n_clicks, data): - if data is not None: - df = pd.DataFrame(data['MALA_DF']['scatter']) - return [0, len(np.unique(df['x']))-1] - - -@app.callback( Output("range-slider-cs-y", "value"), - Input("reset-cs-y", "n_clicks"), - Input("df_store", "data"), - prevent_initial_call=True) -def reset_cs_y(n_clicks, data): - if data is not None: - scatter_df = pd.DataFrame(data['MALA_DF']['scatter']) - return [min(scatter_df['y']), max(scatter_df['y'])] - - -@app.callback( Output("range-slider-cs-z", "value"), - Input("reset-cs-z", "n_clicks"), - Input("df_store", "data"), - prevent_initial_call=True) -def reset_cs_z(n_clicks, data): - if data is not None: - scatter_df = pd.DataFrame(data['MALA_DF']['scatter']) - return [min(scatter_df['z']), max(scatter_df['z'])] - - -@app.callback( Output("range-slider-dense", "value"), + Input("reset-cs-x", "n_clicks"), + Input("reset-cs-y", "n_clicks"), + Input("reset-cs-z", "n_clicks"), Input("reset-dense", "n_clicks"), - Input("df_store", "data"), + State("df_store", "data"), prevent_initial_call=True) -def reset_cs_dense(n_clicks, data): - if data is not None: - scatter_df = pd.DataFrame(data['MALA_DF']['scatter']) - return [min(scatter_df['val']), max(scatter_df['val'])] +def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): + df = pd.DataFrame(data['MALA_DF']['scatter']) + if dash.callback_context.triggered_id == 'reset-cs-x': + return [0, len(np.unique(df['x']))-1], dash.no_update, dash.no_update, dash.no_update + elif dash.callback_context.triggered_id == 'reset-cs-y': + return dash.no_update, [0, len(np.unique(df['y']))-1], dash.no_update, dash.no_update + elif dash.callback_context.triggered_id == 'reset-cs-z': + return dash.no_update, dash.no_update, [0, len(np.unique(df['z']))-1], dash.no_update + elif dash.callback_context.triggered_id == 'reset-dense': + return dash.no_update, dash.no_update, dash.no_update, [0, len(np.unique(df['val']))-1] + else: + print("STATUS: something unknown triggered slider reset") + raise PreventUpdate # end of collapsable cross-section settings @@ -847,17 +843,17 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): # UPDATE STORED DATA # page state +# TODO this should be optimized to not transfer the all the data everytime @app.callback( Output("page_state", "data"), [Input("df_store", "data"), - Input("choice_store", "data"), Input("reset-data", "n_clicks"), State("page_state", "data")], prevent_initial_call=True) -def updatePageState(trig1, trig2, trig3, state): +def updatePageState(trig1, trig3, state): new_state = "landing" - if dash.callback_context.triggered_id == "df_store" or "choice_store": - if trig1 is not None and trig2 is not None: + if dash.callback_context.triggered_id == "df_store": + if trig1 is not None : new_state = "plotting" elif dash.callback_context.triggered_id == "reset-data": new_state = "landing" @@ -1034,7 +1030,7 @@ def init_temp_choice(model_choice): # Trigger: button "run-mala", button "reset" -# Opens a popup, showing +# (indirectly) Opens a popup, showing # - the uploaded Atoms with a checkmark; # - possibly giving a prerender of only the atoms; # - giving a warning if more than (ATOM_LIMIT) Atoms are selected @@ -1170,9 +1166,6 @@ def updateDF(trig, reset, model_choice, temp_choice, upload): return df_store - - - # SC SETTINGS STORING @app.callback( Output("sc_settings", "data"), @@ -1190,7 +1183,7 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): settings = { "size": 12, # particle size "opac": 1, # particle opacity - "outline": True, # particle outline + "outline": dict(width=1, color='DarkSlateGrey'), # particle outline "atoms": True, "cell": 5 # cell boundaries (color) } @@ -1206,7 +1199,11 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): if opac < 1: settings["outline"] = False elif dash.callback_context.triggered_id == "sc-outline": - settings["outline"] = outline + # Define outline settings + if outline: + settings["outline"] = dict(width=1, color='DarkSlateGrey') + else: + settings["outline"] = dict(width=0, color='DarkSlateGrey') elif dash.callback_context.triggered_id == "sc-atoms": settings["atoms"] = atoms elif dash.callback_context.triggered_id == "cell-boundaries": @@ -1246,20 +1243,16 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): ], ) def update_tools(data): + print("STATUS: Tool-Update") if data is None: # in case of reset: raise PreventUpdate else: df = pd.DataFrame(data['MALA_DF']['scatter']) - - scale = pd.DataFrame(data['SCALE']) - - dense_step = round((max(df['val']) - min(df['val'])) / 30, ndigits=5) - return 0, len(np.unique(df['x']))-1, 1, \ 0, len(np.unique(df['y']))-1, 1, \ 0, len(np.unique(df['z']))-1, 1, \ - min(df["val"]), max(df["val"]), dense_step + 0, len(np.unique(df['val']))-1, 1 # TODO: maybe use popover instead of tooltip # Updating slider-range indicators X @@ -1284,12 +1277,12 @@ def update_slider_bound_indicators_X(value, disabled, data, trigger): dfX = pd.DataFrame(data['MALA_DF']['scatter'])['x'] if value is None: - lower = min(dfX) - higher = max(dfX) + lower = round(min(dfX), ndigits=5) + higher = round(max(dfX), ndigits=5) else: lowB, highB = value - lower = np.unique(dfX)[lowB] - higher = np.unique(dfX)[highB] + lower = round(np.unique(dfX)[lowB], ndigits=5) + higher = round(np.unique(dfX)[highB], ndigits=5) return lower, higher, trigger @@ -1315,12 +1308,12 @@ def update_slider_bound_indicators_Y(value, disabled, data, trigger): dfY = pd.DataFrame(data['MALA_DF']['scatter'])['y'] if value is None: - lower = min(dfY) - higher = max(dfY) + lower = round(min(dfY), ndigits=5) + higher = round(max(dfY), ndigits=5) else: lowB, highB = value - lower = np.unique(dfY)[lowB] - higher = np.unique(dfY)[highB] + lower = round(np.unique(dfY)[lowB], ndigits=5) + higher = round(np.unique(dfY)[highB], ndigits=5) return lower, higher, trigger @@ -1346,12 +1339,12 @@ def update_slider_bound_indicators_Z(value, disabled, data, trigger): dfZ = pd.DataFrame(data['MALA_DF']['scatter'])['z'] if value is None: - lower = min(dfZ) - higher = max(dfZ) + lower = round(min(dfZ), ndigits=5) + higher = round(max(dfZ), ndigits=5) else: lowB, highB = value - lower = np.unique(dfZ)[lowB] - higher = np.unique(dfZ)[highB] + lower = round(np.unique(dfZ)[lowB], ndigits=5) + higher = round(np.unique(dfZ)[highB], ndigits=5) return lower, higher, trigger @@ -1409,120 +1402,112 @@ def updatePlot( print("Plot update") df = pd.DataFrame(f_data['MALA_DF']['scatter']) # sheared coordinates - dfu = df.copy() - - scale = pd.DataFrame(f_data['SCALE']) - - x_step = (abs(max(dfu["x"]))+abs(min(dfu["x"]))) / scale["x_axis"][0] # BUG CAUSE: second vector not included! - y_step = (abs(max(dfu["y"]))+abs(min(dfu["y"]))) / scale["y_axis"][0] - z_step = (abs(max(dfu["z"]))+abs(min(dfu["z"]))) / scale["z_axis"][0] - # atoms-Dataframe also taken from f_data atoms = pd.DataFrame(f_data['INPUT_DF']) no_of_atoms = len(atoms) + # Dataframes are ready now + fig_bound=boundaries_fig + + new_cam = stored_cam_settings - #fig_bound = boundaries_fig - # Dataframes are ready now - fig_bound=boundaries_fig - fig_upd = go.Figure() # INIT PLOT if dash.callback_context.triggered[0]['prop_id'] == ".": - print("InIT") + print("Init") + # Our main figure = scatter plot patched_fig = px.scatter_3d( - dfu, x="x", y="y", z="z", + df, x="x", y="y", z="z", color="val", hover_data=['val'], color_continuous_scale=px.colors.sequential.Inferno_r, range_color=[min(df['val']), max(df['val'])], - # takes color range from original dataset, so colors don't change ) patched_fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), paper_bgcolor="#f8f9fa", showlegend=False, modebar_remove=["zoom", "resetcameradefault", "resetcameralastsave"], template=templ1) patched_fig.update_coloraxes(colorbar={'thickness': 10, 'title': '', 'len': 0.9}) + patched_fig.update_traces(patch={'marker':{'size': settings['size'], 'line': settings['outline']}}) - # adding helperfigure to keep camera-zoom the same, regardless of data(-slicing)-changes + # adding helper-figure to keep camera-zoom the same, regardless of data(-slicing)-changes + # equals the cell boundaries, but has slight offset to the main plot (due to not voxels, but ertices being scatter plotted) for i in fig_bound: patched_fig.add_trace(i) - patched_fig.update_traces(patch=dict(line={'width': settings['cell']}), selector=dict(name="cell")) + patched_fig.update_traces(patch={'line': {'width': settings['cell']}}, selector=dict(name="cell")) patched_fig.update_scenes(removeHoverLines) + atom_colors = [] + for i in range(0, int(no_of_atoms)): + atom_colors.append("green") + patched_fig.add_trace(go.Scatter3d(name="Atoms", x=atoms['x'], y=atoms['y'], z=atoms['z'], mode='markers', + marker=dict(size=30, color=atom_colors, line=dict(width=1, color='DarkSlateGrey')))) + # SETTINGS elif dash.callback_context.triggered_id == "sc_settings": - # Define outline settings - if settings["outline"]: - outlined = dict(width=1, color='DarkSlateGrey') - else: - outlined = dict(width=0, color='DarkSlateGrey') - - # Define ATOMS-fig - if settings["atoms"]: - atom_colors = [] - for i in range(0, int(no_of_atoms)): - atom_colors.append("green") - atoms_fig = go.Scatter3d(name="Atoms", x=atoms['x'], y=atoms['y'], z=atoms['z'], mode='markers', - marker=dict(size=30, color=atom_colors, - line=dict(width=1, color='DarkSlateGrey'))) - else: - atoms_fig = go.Figure() - - - - patched_fig['data'][0]['marker']['line'] = outlined + patched_fig['data'][0]['marker']['line'] = settings["outline"] patched_fig['data'][0]['marker']['size'] = settings["size"] patched_fig['data'][0]['marker']['opacity'] = settings["opac"] - - patched_fig['data'][4] = atoms_fig - - - # updating fig according to (cs'd) DF (TO BE DEPRECATED) - - + for i in [1,2,3,4]: + patched_fig['data'][i]['line']['width'] = settings["cell"] + patched_fig['data'][5]['visible'] = settings["atoms"] # CAMERA - if dash.callback_context.triggered_id == "default-cam": - new_cam = dict( - up=dict(x=0, y=0, z=1), - center=dict(x=0, y=0, z=0), - eye=dict(x=1.5, y=1.5, z=1.5) - ) - elif dash.callback_context.triggered_id == "x-y-cam": - new_cam = dict( - up=dict(x=0, y=0, z=1), - center=dict(x=0, y=0, z=0), - eye=dict(x=0, y=0, z=3.00) - ) - elif dash.callback_context.triggered_id == "x-z-cam": - new_cam = dict( - up=dict(x=0, y=0, z=1), - center=dict(x=0, y=0, z=0), - eye=dict(x=0, y=3.00, z=0) - ) - elif dash.callback_context.triggered_id == "y-z-cam": - new_cam = dict( - up=dict(x=0, y=0, z=1), - center=dict(x=0, y=0, z=0), - eye=dict(x=3.00, y=0, z=0)) - else: - new_cam = stored_cam_settings - fig_upd.update_layout(scene_camera=new_cam, template=templ1) + elif "cam" in dash.callback_context.triggered_id: + print(dash.callback_context.triggered_id) + if dash.callback_context.triggered_id == "default-cam": + new_cam = dict( + up=dict(x=0, y=0, z=1), + center=dict(x=0, y=0, z=0), + eye=dict(x=1.5, y=1.5, z=1.5) + ) + elif dash.callback_context.triggered_id == "x-y-cam": + new_cam = dict( + up=dict(x=0, y=0, z=1), + center=dict(x=0, y=0, z=0), + eye=dict(x=0, y=0, z=3.00) + ) + elif dash.callback_context.triggered_id == "x-z-cam": + new_cam = dict( + up=dict(x=0, y=0, z=1), + center=dict(x=0, y=0, z=0), + eye=dict(x=0, y=3.00, z=0) + ) + elif dash.callback_context.triggered_id == "y-z-cam": + new_cam = dict( + up=dict(x=0, y=0, z=1), + center=dict(x=0, y=0, z=0), + eye=dict(x=3.00, y=0, z=0)) + patched_fig['layout']['scene']['camera']= new_cam + ''' - set camera-position according to the clicked button, - OR - - if no button has been clicked - - to the most recently stored manually adjusted camera position + INIT PLOT + Create a Figure that overwrites the default figure (a single blue dot) + This is only run on the initial call of this callback (id ".") + All following operations are optional and only triggered if their parameters change (they are trigger of this CB) + They do not overwrite the figure, but patch their respective parameters of the initialised figure + -> better performance + + SETTINGS + Set: + outline (width), + size (in px), opacity (0.1 - 1), + visibility of cell boundaries (width 1 / 0) and + visibility of atoms + + CAMERA + set camera-position according to the clicked button, + OR + - if no button has been clicked - + to the most recently stored manually adjusted camera position ''' - return patched_fig @@ -1534,6 +1519,7 @@ def updatePlot( ''' +# TODO optimize by using relayout to update camera instead of cam_store (or smth else entirely) @app.callback( Output("scatter-plot", "figure"), # Tools @@ -1547,18 +1533,22 @@ def updatePlot( Input("sc-active-z", "active"), # Data State("df_store", "data"), + State("cam_store", "data"), prevent_initial_call=True, ) def slicePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, slider_range_cs_y, cs_y_inactive, - slider_range_cs_z, cs_z_inactive, f_data): + slider_range_cs_z, cs_z_inactive, f_data, cam): + if f_data is None: + raise PreventUpdate + df = pd.DataFrame(f_data['MALA_DF']['scatter']) - dfu = df.copy() + dfu = df.copy() # this is a subset of df after one if-case is run. For every if-case, we need the subset+the original # TOOLS # filter-by-density if slider_range is not None and dense_inactive: # Any slider Input there? Do: low, high = slider_range - mask = (dfu['val'] >= low) & (dfu['val'] <= high) + mask = (dfu['val'] >= np.unique(df['val'])[low]) & (dfu['val'] <= np.unique(df['val'])[high]) dfu = dfu[mask] # slice X @@ -1584,10 +1574,13 @@ def slicePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, sl patched_fig['data'][0]['y'] = dfu['y'] patched_fig['data'][0]['z'] = dfu['z'] patched_fig['data'][0]['marker']['color'] = dfu['val'] + # sadly the patch overwrites our cam positioning, which is why we have to re-patch it everytime + patched_fig['layout']['scene']['camera'] = cam return patched_fig +# TODO this can be optimized (link womewhere) @app.callback( Output("orientation", "figure"), Input("cam_store", "data"), @@ -1599,7 +1592,7 @@ def updateOrientation(saved_cam): 'eye': saved_cam['eye']}, clickmode="none", dragmode=False) return fig_upd - +# TODO this can be optimized by patching @app.callback( Output("dos-plot", "figure"), Output("bandEn", "children"), diff --git a/assets/style.css b/assets/style.css index ff63c7a..3fde04d 100644 --- a/assets/style.css +++ b/assets/style.css @@ -11,13 +11,6 @@ justify-content: center; } -.run-mala-spin { -} - -.run-mala-but { - align: center; - display: inline; -} .upload-failure { border-color: red; From ee435e88ca2f423bc10f082d2dab15136422da05 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Wed, 30 Aug 2023 15:44:52 +0200 Subject: [PATCH 029/153] outline checkbox bug fixed again; loading spinner position fixed, other minor bug fixes --- app.py | 66 +++++++++++++++++++++++----------------------------------- 1 file changed, 26 insertions(+), 40 deletions(-) diff --git a/app.py b/app.py index af0d092..a0d7689 100644 --- a/app.py +++ b/app.py @@ -184,7 +184,7 @@ table = dbc.Table(table_body, bordered=True, striped=True, style={'padding': 0, 'margin': 0}) # List of ASE-atoms table -table_header = [html.Thead(html.Tr([html.Th("ID"), html.Th("X"), html.Th("Y"), html.Th("Z"), html.Th("Use to run MALA")]), )] +table_header = [html.Thead(html.Tr([html.Th("ID"), html.Th("X"), html.Th("Y"), html.Th("Z")]), )] # , html.Th("Use to run MALA") table_body = [html.Tbody([], id="atoms_list")] atoms_table = dbc.Table(table_header + table_body, bordered=True) @@ -257,7 +257,7 @@ dbc.Modal([ dbc.ModalHeader(dbc.ModalTitle("Your Upload")), dbc.ModalBody([ - html.H6("The File you uploaded contained information of the following Atoms: "), + html.H6("The uploaded File contained the following atoms positions: "), html.Br(), @@ -267,8 +267,7 @@ dbc.Card(dbc.CardBody( # Upload Section [ atoms_table, - html.P("Tick all the Atoms you want to use to send to MALA (Default: All checked).\nSee below for a " - "pre-render of the chosen Atom-positions:"), + #html.P("Tick all the Atoms you want to use to send to MALA (Default: All checked).\nSee below for a pre-render of the chosen Atom-positions:"), ] )), @@ -277,9 +276,6 @@ is_open=False, ), - - - dcc.Graph(id="atoms-preview"), html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem'}), @@ -301,29 +297,16 @@ ]), dbc.ModalFooter( - dbc.Button(id="run-mala", disabled=True, children=[ - - html.Div(dbc.Spinner(dcc.Store(id="df_store"), size="sm", color="success")), - html.Div("Run MALA", className="run-mala-but") - - #dbc.Container( - #dbc.Row( - - - #[ - #TODO: fix position of spinner - #dbc.Col(dbc.Spinner(dcc.Store(id="df_store"), size="sm", color="success"), className="run-mala-spin", width=5), - #dbc.Col("Run MALA", className="run-mala-but", width=6), - #dbc.Col(width=1) - #] - - - #) - #) - - ], color="success", outline=True), - style={'justify-content': "center"} - ) + dbc.Button(id="run-mala", style={'width': 'min-content'}, disabled=True, children=[ + dbc.Stack([ + html.Div(dbc.Spinner( + dcc.Store(id="df_store"), size="sm", color="success" # Spinner awaits change here + ), style={'width': '40px'}), + html.Div("Run MALA"), + html.Div(style={'width': '40px'}) + ], direction="horizontal" + ) + ], color="success", outline=True), style={'justify-content': 'center'}) ], id="upload-modal", size="lg", is_open=False), @@ -905,7 +888,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus if r_atoms.get_global_number_of_atoms() > ATOM_LIMIT: LIMIT_EXCEEDED = True table_rows = [ - html.Tr([html.Td(atom.index), html.Td(atom.x), html.Td(atom.y), html.Td(atom.z), html.Td("checkbox")]) + html.Tr([html.Td(atom.index), html.Td(atom.x), html.Td(atom.y), html.Td(atom.z)]) #, html.Td("checkbox") for atom in r_atoms] @@ -969,7 +952,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus # CALLBACK TO ACTIVATE RUN-MALA-button @app.callback( - Output("run-mala", "disabled"), + Output("run-mala", "disabled", allow_duplicate=True), Input("model-choice", "value"), Input("model-temp", "value"), prevent_initial_call=True @@ -979,6 +962,8 @@ def activate_runMALA_button(model, temp): return False else: return True + + # END OF CB @@ -1197,13 +1182,16 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): raise PreventUpdate settings["opac"] = opac if opac < 1: - settings["outline"] = False + outline = False + settings["outline"] = dict(width=0, color='DarkSlateGrey') elif dash.callback_context.triggered_id == "sc-outline": # Define outline settings + print("Outline: ", outline) if outline: settings["outline"] = dict(width=1, color='DarkSlateGrey') else: settings["outline"] = dict(width=0, color='DarkSlateGrey') + print("Saved outline setting: ", settings['outline']) elif dash.callback_context.triggered_id == "sc-atoms": settings["atoms"] = atoms elif dash.callback_context.triggered_id == "cell-boundaries": @@ -1212,7 +1200,7 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): else: settings["cell"] = 0.01 # for disabling cell-boundaries, we just show them in white for now - should reduce lines thickness - return settings, settings["outline"] + return settings, outline # END UPDATE FOR STORED DATA @@ -1389,8 +1377,7 @@ def updateMC0(state, data): prevent_initial_call = 'initial_duplicate', ) def updatePlot( - settings, - cam_default, cam_xy, cam_xz, cam_yz, stored_cam_settings, f_data, fig, boundaries_fig): + settings, cam_default, cam_xy, cam_xz, cam_yz, stored_cam_settings, f_data, fig, boundaries_fig): # TODO: make this function more efficient patched_fig = Patch() @@ -1416,7 +1403,6 @@ def updatePlot( # INIT PLOT if dash.callback_context.triggered[0]['prop_id'] == ".": - print("Init") # Our main figure = scatter plot patched_fig = px.scatter_3d( df, x="x", y="y", z="z", @@ -1659,14 +1645,14 @@ def updateSettings(run_mala): @app.callback( # sidebar_r canvas (1/?) Output("offcanvas-r-sc", "is_open"), - Input("run-mala", "n_clicks"), + Input("page_state", "data"), Input("open-settings", "n_clicks"), Input("reset-data", "n_clicks"), [State("offcanvas-r-sc", "is_open")], prevent_initial_call=True ) -def toggle_settings_bar(run_mala, n1, reset, is_open): - if dash.callback_context.triggered_id == "run-mala": +def toggle_settings_bar(page_state, n1, reset, is_open): + if dash.callback_context.triggered_id == "page_state" and page_state == "plotting": return True elif dash.callback_context.triggered_id[0:4] == "open": return not is_open From b729c51da1a99a01f4c6d68d4eccea29e0cf60e6 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Wed, 30 Aug 2023 15:57:21 +0200 Subject: [PATCH 030/153] removed grid and axis for mainplot, removed grid for cell/ atom preview --- app.py | 17 ++++++++++++++++- 1 file changed, 16 insertions(+), 1 deletion(-) diff --git a/app.py b/app.py index a0d7689..6c044aa 100644 --- a/app.py +++ b/app.py @@ -35,6 +35,20 @@ # PX--Graph Object Theme templ1 = dict(layout=go.Layout( + scene={ + 'xaxis': {'showbackground': False, + 'visible': False, + }, + 'yaxis': {'showbackground': False, + 'visible': False}, + 'zaxis': {'showbackground': False, + 'visible': False}, + 'aspectmode': 'data' + }, + paper_bgcolor='#f8f9fa', +)) + +templ2 = dict(layout=go.Layout( scene={ 'xaxis': {'showbackground': False, 'visible': True, @@ -45,7 +59,7 @@ 'visible': True}, 'aspectmode': 'data' }, - paper_bgcolor='#f8f9fa', + paper_bgcolor='#fff', )) default_scatter_marker = dict(marker=dict( @@ -879,6 +893,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus UP_STORE = {"ID": status.upload_id, "PATH": str(status.latest_file.resolve())} LIMIT_EXCEEDED = False fig = px.scatter_3d() + fig.update_layout(templ2['layout']) boundaries = [] # ASE.reading to check for file-format support, to fill atoms_table, and to fill atoms-preview try: From a7c3efec9a27a81f3a83df7aa4fc7647c3c059f6 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Wed, 30 Aug 2023 16:05:19 +0200 Subject: [PATCH 031/153] added slider-boundary-indicators for density 'slicing' --- app.py | 43 +++++++++++++++++++++++++++++++++++++++---- 1 file changed, 39 insertions(+), 4 deletions(-) diff --git a/app.py b/app.py index 6c044aa..2c34a27 100644 --- a/app.py +++ b/app.py @@ -1262,10 +1262,11 @@ def update_tools(data): @app.callback( Output("x-lower-bound", "children"), Output("x-higher-bound", "children"), - Output("x-lower-bound", "trigger"), + Output("x-lower-bound", "trigger"), # unused - doesn't seem to be editable on CB Input("range-slider-cs-x", "value"), Input("range-slider-cs-x", "disabled"), - State("df_store", "data"),State("x-lower-bound", "trigger") + State("df_store", "data") + ,State("x-lower-bound", "trigger") # unused - needed for see above ) def update_slider_bound_indicators_X(value, disabled, data, trigger): if data is None: # in case of reset: @@ -1296,7 +1297,8 @@ def update_slider_bound_indicators_X(value, disabled, data, trigger): Output("y-lower-bound", "trigger"), Input("range-slider-cs-y", "value"), Input("range-slider-cs-y", "disabled"), - State("df_store", "data"),State("x-lower-bound", "trigger") + State("df_store", "data") + ,State("y-lower-bound", "trigger") ) def update_slider_bound_indicators_Y(value, disabled, data, trigger): if data is None: # in case of reset: @@ -1327,7 +1329,8 @@ def update_slider_bound_indicators_Y(value, disabled, data, trigger): Output("z-lower-bound", "trigger"), Input("range-slider-cs-z", "value"), Input("range-slider-cs-z", "disabled"), - State("df_store", "data"),State("x-lower-bound", "trigger") + State("df_store", "data") + ,State("z-lower-bound", "trigger") ) def update_slider_bound_indicators_Z(value, disabled, data, trigger): if data is None: # in case of reset: @@ -1351,6 +1354,38 @@ def update_slider_bound_indicators_Z(value, disabled, data, trigger): return lower, higher, trigger +# Updating slider-range indicators density +@app.callback( + Output("dense-lower-bound", "children"), + Output("dense-higher-bound", "children"), + Output("dense-lower-bound", "trigger"), + Input("range-slider-dense", "value"), + Input("range-slider-dense", "disabled"), + State("df_store", "data") + ,State("dense-lower-bound", "trigger") +) +def update_slider_bound_indicators_density(value, disabled, data, trigger): + if data is None: # in case of reset: + raise PreventUpdate + + # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param + if disabled: + trigger = None + else: + trigger = "hover" + + dfDense = pd.DataFrame(data['MALA_DF']['scatter'])['val'] + + if value is None: + lower = round(min(dfDense), ndigits=5) + higher = round(max(dfDense), ndigits=5) + else: + lowB, highB = value + lower = round(np.unique(dfDense)[lowB], ndigits=5) + higher = round(np.unique(dfDense)[highB], ndigits=5) + return lower, higher, trigger + + # LAYOUT CALLBACKS # UPDATING CONTENT-CELL 0 From cad332611082c79b019da233b4efb3b780b6b56b Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Wed, 13 Sep 2023 10:00:32 +0200 Subject: [PATCH 032/153] Reduced atom size --- app.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/app.py b/app.py index 2c34a27..3cb0e6c 100644 --- a/app.py +++ b/app.py @@ -1478,7 +1478,7 @@ def updatePlot( for i in range(0, int(no_of_atoms)): atom_colors.append("green") patched_fig.add_trace(go.Scatter3d(name="Atoms", x=atoms['x'], y=atoms['y'], z=atoms['z'], mode='markers', - marker=dict(size=30, color=atom_colors, line=dict(width=1, color='DarkSlateGrey')))) + marker=dict(size=15, color=atom_colors, line=dict(width=1, color='DarkSlateGrey')))) From 318ebe9bc507532e8267aeb7dea873138af20f9e Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 29 Sep 2023 11:45:08 +0200 Subject: [PATCH 033/153] setup.py and requirements --- setup.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) create mode 100644 setup.py diff --git a/setup.py b/setup.py new file mode 100644 index 0000000..8144a4c --- /dev/null +++ b/setup.py @@ -0,0 +1,16 @@ +from setuptools import setup + +with open('requirements.txt') as f: + required = f.read().splitlines() + +setup( + name='malaWeb', + version='0.1', + install_requires=['json', 'dash==2.12.0', 'dash_bootstrap_components==1.4.1', 'pandas>=2.0.0', 'numpy>=1.22.4', 'plotly==5.14.0', 'ase==3.22.1', 'dash_uploader==0.7.0a1'], + packages=[], + url='https://github.com/mala-project/malaWeb/tree/main', + license='', + author='Maximilian Wenger', + author_email='wengmax@proton.me', + description='Web app to visualize on-the-fly MALA prediction' +) From 806959d7c2a62a607369750b8a7d3cd75020eca3 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 29 Sep 2023 11:45:18 +0200 Subject: [PATCH 034/153] setup.py and requirements --- requirements.txt | 9 +++++++++ 1 file changed, 9 insertions(+) create mode 100644 requirements.txt diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000..e260eca --- /dev/null +++ b/requirements.txt @@ -0,0 +1,9 @@ +ase==3.22.1 +dash==2.13.0 +dash_bootstrap_components==1.4.1 +dash_uploader==0.7.0a1 +materials_learning_algorithms.egg==info +numpy>=1.24.2 +pandas>=2.0.0 +plotly==5.14.0 +setuptools>=67.6.1 From c9e17a4597f06bf7c6ce9be0960d366ef740dc30 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 29 Sep 2023 14:48:45 +0200 Subject: [PATCH 035/153] refreshed setup.py | BUG from deprecated use of packaging.version.LegacyVersion in dash uploader --- app.py | 2 +- mala_inference.py | 4 +--- requirements.txt | 2 +- setup.py | 2 +- 4 files changed, 4 insertions(+), 6 deletions(-) diff --git a/app.py b/app.py index 3cb0e6c..e44c22a 100644 --- a/app.py +++ b/app.py @@ -29,7 +29,7 @@ # TODO: implement patching so that figures are updated, nor recreated # as in: https://dash.plotly.com/partial-properties -models = json.load(open("./models/model_list.json")) +models = json.load(open("models/model_list.json")) # "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] diff --git a/mala_inference.py b/mala_inference.py index f251192..c74087e 100644 --- a/mala_inference.py +++ b/mala_inference.py @@ -66,12 +66,10 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): "voxel": ldos_calculator.voxel, "grid_dimensions": ldos_calculator.grid_dimensions } - # for testing visual loading process - #time.sleep(10) return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( - model_paths[model_and_temp["name"]], path="./models") + model_paths[model_and_temp["name"]], path="models") predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) ldos_calculator: mala.LDOS diff --git a/requirements.txt b/requirements.txt index e260eca..5fa0bc6 100644 --- a/requirements.txt +++ b/requirements.txt @@ -2,8 +2,8 @@ ase==3.22.1 dash==2.13.0 dash_bootstrap_components==1.4.1 dash_uploader==0.7.0a1 -materials_learning_algorithms.egg==info numpy>=1.24.2 pandas>=2.0.0 plotly==5.14.0 setuptools>=67.6.1 +packaging==21.0.0 diff --git a/setup.py b/setup.py index 8144a4c..f0394ac 100644 --- a/setup.py +++ b/setup.py @@ -6,7 +6,7 @@ setup( name='malaWeb', version='0.1', - install_requires=['json', 'dash==2.12.0', 'dash_bootstrap_components==1.4.1', 'pandas>=2.0.0', 'numpy>=1.22.4', 'plotly==5.14.0', 'ase==3.22.1', 'dash_uploader==0.7.0a1'], + install_requires=required, packages=[], url='https://github.com/mala-project/malaWeb/tree/main', license='', From feadf676faa563bd228aff426b54746f6730b013 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 3 Oct 2023 14:24:21 +0200 Subject: [PATCH 036/153] Reworked README.md --- README.md | 40 ++++++++++++++++++++++++++++++++++------ 1 file changed, 34 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 6a4d348..229df69 100644 --- a/README.md +++ b/README.md @@ -1,14 +1,42 @@ # malaWeb Web app to visualize on-the-fly MALA predictions. +# Description +malaWeb is a Plotly Dash based web application used for the visualization of 3D volumetric data. +By inputting atom positions and cell information in ASE-accepted data formats, MALA can be run to make predictions on the volumetric data inside the given cell. +It is currently made to be run on a local machine with its own MALA installation. Be aware that larger model predictions will take a lot of time. # Installation: +Running a MALA inference requires a working installation of MALA and its dependencies (torch, LAMMPS, QuantumEspresso, ..), as well as model data. +See https://github.com/mala-project/mala/blob/develop/docs/source/install/installing_mala.rst on how to install. +The model data is currently included in this malaWeb repository, stored in "models"-folder and listed in "model_list.json". +It is recommended to install MALA in an anaconda virtual environment. -- MALA, LAMMPS and QE need to be installed -- When using Anaconda for MALA: - - conda install -c conda-forge dash - - conda install -c conda-forge dash-bootstrap-components - - pip install dash-uploader --pre +After MALA is installed, just run the setup.py file to install malaWebs dependencies. +- In directory with setup.py, run "pip install -e ." + + +Make sure the installed version of the dash uploader component is the newest pre-release version 0.7.0 or newer, as this introduces new syntax. +https://github.com/fohrloop/dash-uploader#-dash-uploader-070-pre-release-available + +Make sure the installed version of packaging is not higher than 21. For a version check, the dash uploader component uses an attribute "LegacyVersion" that has been deprecated in later versions. +See this thread: https://github.com/pypa/packaging/issues/321 # Usage: -- run app.py \ No newline at end of file +After installing dependencies, run app.py. +In the File-Upload section, upload an ASE-readable file (See: https://wiki.fysik.dtu.dk/ase/ase/io/io.html - Table - Formats with either R or RW capabilities). +The data read by ASE will be displayed in a popup window. +- A dropdown contains all uploaded atom positions +- The given cell is rendered with given atom positions inside +- A model has to be chosen for running the MALA inference. Some models support varying temperatures, so make sure to edit if necessary, before running (calculation heavy) predictions +- Run MALA +The visualization will open up. The settings panel on the right hand side gives options for predefined camera angles, rendering options for the voxels and their size, opacity and outlines as well as atoms and cell boundaries. +The Tools panel just below the visualization lets you render layers in all 3 axis, as well as filter voxels by their density value. +Layer settings can quickly be en- and disabled by pressing the respective axis button and reset by pressing X to the sliders right. +The bottom of the page has a button for opening up information on different energies and a graph of the density of state. + + + +# Todo: +- Create an environment.yml, as the app will most likely be installed in conda venv +- Rework "edit" and "reset" button \ No newline at end of file From c7876ceaa511cac0334b9d0b4538e50e0b1ea8c5 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 3 Oct 2023 14:25:44 +0200 Subject: [PATCH 037/153] Tiny fix on README.md --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 229df69..fbf7861 100644 --- a/README.md +++ b/README.md @@ -6,7 +6,7 @@ malaWeb is a Plotly Dash based web application used for the visualization of 3D By inputting atom positions and cell information in ASE-accepted data formats, MALA can be run to make predictions on the volumetric data inside the given cell. It is currently made to be run on a local machine with its own MALA installation. Be aware that larger model predictions will take a lot of time. -# Installation: +# Installation Running a MALA inference requires a working installation of MALA and its dependencies (torch, LAMMPS, QuantumEspresso, ..), as well as model data. See https://github.com/mala-project/mala/blob/develop/docs/source/install/installing_mala.rst on how to install. The model data is currently included in this malaWeb repository, stored in "models"-folder and listed in "model_list.json". @@ -22,7 +22,7 @@ https://github.com/fohrloop/dash-uploader#-dash-uploader-070-pre-release-availab Make sure the installed version of packaging is not higher than 21. For a version check, the dash uploader component uses an attribute "LegacyVersion" that has been deprecated in later versions. See this thread: https://github.com/pypa/packaging/issues/321 -# Usage: +# Usage After installing dependencies, run app.py. In the File-Upload section, upload an ASE-readable file (See: https://wiki.fysik.dtu.dk/ase/ase/io/io.html - Table - Formats with either R or RW capabilities). The data read by ASE will be displayed in a popup window. @@ -37,6 +37,6 @@ The bottom of the page has a button for opening up information on different ener -# Todo: +# Todos - Create an environment.yml, as the app will most likely be installed in conda venv - Rework "edit" and "reset" button \ No newline at end of file From 4033f0f904c9e4dcd32d7e5e6d60c261d490ef25 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 3 Oct 2023 14:27:53 +0200 Subject: [PATCH 038/153] Next tiny fix on README.md --- README.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index fbf7861..ebcfb6a 100644 --- a/README.md +++ b/README.md @@ -30,7 +30,8 @@ The data read by ASE will be displayed in a popup window. - The given cell is rendered with given atom positions inside - A model has to be chosen for running the MALA inference. Some models support varying temperatures, so make sure to edit if necessary, before running (calculation heavy) predictions - Run MALA -The visualization will open up. The settings panel on the right hand side gives options for predefined camera angles, rendering options for the voxels and their size, opacity and outlines as well as atoms and cell boundaries. + +- The visualization will open up. The settings panel on the right hand side gives options for predefined camera angles, rendering options for the voxels and their size, opacity and outlines as well as atoms and cell boundaries. The Tools panel just below the visualization lets you render layers in all 3 axis, as well as filter voxels by their density value. Layer settings can quickly be en- and disabled by pressing the respective axis button and reset by pressing X to the sliders right. The bottom of the page has a button for opening up information on different energies and a graph of the density of state. From 11155cf8536652150603030f2b09bf0da90ae1a8 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 3 Oct 2023 14:29:16 +0200 Subject: [PATCH 039/153] Next tiny fix on README.md --- README.md | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index ebcfb6a..dd48b82 100644 --- a/README.md +++ b/README.md @@ -31,10 +31,11 @@ The data read by ASE will be displayed in a popup window. - A model has to be chosen for running the MALA inference. Some models support varying temperatures, so make sure to edit if necessary, before running (calculation heavy) predictions - Run MALA -- The visualization will open up. The settings panel on the right hand side gives options for predefined camera angles, rendering options for the voxels and their size, opacity and outlines as well as atoms and cell boundaries. -The Tools panel just below the visualization lets you render layers in all 3 axis, as well as filter voxels by their density value. -Layer settings can quickly be en- and disabled by pressing the respective axis button and reset by pressing X to the sliders right. -The bottom of the page has a button for opening up information on different energies and a graph of the density of state. +- The interactive visualization will open up. + - The settings panel on the right hand side gives options for predefined camera angles, rendering options for the voxels and their size, opacity and outlines as well as atoms and cell boundaries. + - The Tools panel just below the visualization lets you render layers in all 3 axis, as well as filter voxels by their density value. + Layer settings can quickly be en- and disabled by pressing the respective axis button and reset by pressing X to the sliders right. + - The bottom of the page has a button for opening up information on different energies and a graph of the density of state. From 3dadadbae2c8ec087fd56df2d772becd8449f361 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 6 Oct 2023 13:52:39 +0200 Subject: [PATCH 040/153] Reformatting and updating README.md --- README.md | 18 ++++++++++++------ 1 file changed, 12 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index dd48b82..7377ce5 100644 --- a/README.md +++ b/README.md @@ -5,11 +5,12 @@ Web app to visualize on-the-fly MALA predictions. malaWeb is a Plotly Dash based web application used for the visualization of 3D volumetric data. By inputting atom positions and cell information in ASE-accepted data formats, MALA can be run to make predictions on the volumetric data inside the given cell. It is currently made to be run on a local machine with its own MALA installation. Be aware that larger model predictions will take a lot of time. +The default atom limit for predictions is 200. # Installation -Running a MALA inference requires a working installation of MALA and its dependencies (torch, LAMMPS, QuantumEspresso, ..), as well as model data. -See https://github.com/mala-project/mala/blob/develop/docs/source/install/installing_mala.rst on how to install. -The model data is currently included in this malaWeb repository, stored in "models"-folder and listed in "model_list.json". +Running a MALA inference requires a working installation of MALA and its dependencies (torch, LAMMPS, QuantumEspresso, ..), as well as model data.\ +See https://github.com/mala-project/mala/blob/develop/docs/source/install/installing_mala.rst on how to install.\ +Some model data is currently included in this malaWeb repository, stored in "models"-folder and listed in "model_list.json". It is recommended to install MALA in an anaconda virtual environment. After MALA is installed, just run the setup.py file to install malaWebs dependencies. @@ -23,8 +24,9 @@ Make sure the installed version of packaging is not higher than 21. For a versio See this thread: https://github.com/pypa/packaging/issues/321 # Usage -After installing dependencies, run app.py. -In the File-Upload section, upload an ASE-readable file (See: https://wiki.fysik.dtu.dk/ase/ase/io/io.html - Table - Formats with either R or RW capabilities). +After installing dependencies, run app.py.\ +The app will be accessible locally under http://0.0.0.0:8050/.\ +In the File-Upload section, upload an ASE-readable file (See: https://wiki.fysik.dtu.dk/ase/ase/io/io.html - Table - Formats with either R or RW capabilities).\ The data read by ASE will be displayed in a popup window. - A dropdown contains all uploaded atom positions - The given cell is rendered with given atom positions inside @@ -40,5 +42,9 @@ The data read by ASE will be displayed in a popup window. # Todos +Goals for V1.1 are: - Create an environment.yml, as the app will most likely be installed in conda venv -- Rework "edit" and "reset" button \ No newline at end of file +- Rework "edit" and "reset" button +- Implement a different visualization (opposed to plotlys 3D scatter plot) like CrystalToolkit (https://github.com/materialsproject/crystaltoolkit). Scatterplots have their limits f.e. in accuracy (not voxel) and performance of big datasets +- optimize Dash callbacks --> f.e. further implement the newly introduced patch-methods; +- reduce Panda Dataframe iterations f.e. in Plot-Slicing --> better DF filtering \ No newline at end of file From adffa36c85417c3be0cfdb64dc32779eb109c7cd Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 6 Oct 2023 14:51:50 +0200 Subject: [PATCH 041/153] Updates to README.md --- README.md | 90 +++++++++++++++++++++++++++++++++---------------------- 1 file changed, 55 insertions(+), 35 deletions(-) diff --git a/README.md b/README.md index 7377ce5..c7d4c48 100644 --- a/README.md +++ b/README.md @@ -1,50 +1,70 @@ -# malaWeb -Web app to visualize on-the-fly MALA predictions. +# README -# Description -malaWeb is a Plotly Dash based web application used for the visualization of 3D volumetric data. -By inputting atom positions and cell information in ASE-accepted data formats, MALA can be run to make predictions on the volumetric data inside the given cell. -It is currently made to be run on a local machine with its own MALA installation. Be aware that larger model predictions will take a lot of time. -The default atom limit for predictions is 200. +## malaWeb + +Web app to visualize on-the-fly MALA predictions. + +## Description + +malaWeb is a Plotly Dash based web application used for the visualization of 3D volumetric data. By inputting atom positions and cell information in ASE-accepted data formats, MALA can be run to make predictions on the volumetric data inside the given cell. It is currently made to be run on a local machine with its own MALA installation. Be aware that larger model predictions will take a lot of time. The default atom limit for predictions is 200. + +## Installation -# Installation Running a MALA inference requires a working installation of MALA and its dependencies (torch, LAMMPS, QuantumEspresso, ..), as well as model data.\ -See https://github.com/mala-project/mala/blob/develop/docs/source/install/installing_mala.rst on how to install.\ -Some model data is currently included in this malaWeb repository, stored in "models"-folder and listed in "model_list.json". -It is recommended to install MALA in an anaconda virtual environment. +See https://github.com/mala-project/mala/blob/develop/docs/source/install/installing\_mala.rst on how to install.\ +Some model data is currently included in this malaWeb repository, stored in "models"-folder and listed in "model\_list.json". It is recommended to install MALA in an anaconda virtual environment. After MALA is installed, just run the setup.py file to install malaWebs dependencies. -- In directory with setup.py, run "pip install -e ." +* In directory with setup.py, run `pip install -e .` -Make sure the installed version of the dash uploader component is the newest pre-release version 0.7.0 or newer, as this introduces new syntax. -https://github.com/fohrloop/dash-uploader#-dash-uploader-070-pre-release-available +Make sure the installed version of the dash uploader component is the newest pre-release version 0.7.0 or newer, as this introduces new syntax. https://github.com/fohrloop/dash-uploader#-dash-uploader-070-pre-release-available -Make sure the installed version of packaging is not higher than 21. For a version check, the dash uploader component uses an attribute "LegacyVersion" that has been deprecated in later versions. -See this thread: https://github.com/pypa/packaging/issues/321 +Make sure the installed version of packaging is not higher than 21. For a version check, the dash uploader component uses an attribute "LegacyVersion" that has been deprecated in later versions. See this thread: https://github.com/pypa/packaging/issues/321 + +## Usage -# Usage After installing dependencies, run app.py.\ -The app will be accessible locally under http://0.0.0.0:8050/.\ -In the File-Upload section, upload an ASE-readable file (See: https://wiki.fysik.dtu.dk/ase/ase/io/io.html - Table - Formats with either R or RW capabilities).\ -The data read by ASE will be displayed in a popup window. -- A dropdown contains all uploaded atom positions -- The given cell is rendered with given atom positions inside -- A model has to be chosen for running the MALA inference. Some models support varying temperatures, so make sure to edit if necessary, before running (calculation heavy) predictions -- Run MALA +The app will be accessible locally under http://0.0.0.0:8050/. + +\ +In the File-Upload section, upload an ASE-readable file\ +(See: https://wiki.fysik.dtu.dk/ase/ase/io/io.html -> Table -> Formats with either R or RW capabilities).\ +The data read by ASE will be displayed in a popup window for running an Inference + +

Inference popup

-- The interactive visualization will open up. - - The settings panel on the right hand side gives options for predefined camera angles, rendering options for the voxels and their size, opacity and outlines as well as atoms and cell boundaries. - - The Tools panel just below the visualization lets you render layers in all 3 axis, as well as filter voxels by their density value. - Layer settings can quickly be en- and disabled by pressing the respective axis button and reset by pressing X to the sliders right. - - The bottom of the page has a button for opening up information on different energies and a graph of the density of state. +* A dropdown lists all uploaded atom positions +* The given cell is rendered with given atom positions inside +* A model has to be chosen for running the MALA inference. Some models support varying temperatures, so make sure to edit if necessary, before running (calculation heavy) predictions +* Run MALA -# Todos +

Overview of malaWeb

+ +* (1) The interactive visualization will open up. +* (2) The Sidebar to the left contains: + * Upload section + * The edit button for opening up the Inference pop up again, to enable running another inference (f.e. same data, different model) (TODO) + * The reset button to delete the uploaded data and reset the visualization (TODO) +* (3) The Settings panel on the right hand side gives options for: + * Predefined camera angles + * Rendering options for the 'voxels' and their size, opacity and outlines as well as atoms and cell boundaries. +* (4) The Tools panel just below the visualization lets you render layers in all 3 axis, as well as filter voxels by their density value. Layer settings can quickly be en- and disabled by pressing the respective axis button and reset by pressing X to the sliders right. +* (5) The bottom of the page has a button for opening up information on different energies and a graph of the density of state. + +## Todos + +Goals for V1 are: + +* Rework "edit" and "reset" button + Goals for V1.1 are: -- Create an environment.yml, as the app will most likely be installed in conda venv -- Rework "edit" and "reset" button -- Implement a different visualization (opposed to plotlys 3D scatter plot) like CrystalToolkit (https://github.com/materialsproject/crystaltoolkit). Scatterplots have their limits f.e. in accuracy (not voxel) and performance of big datasets -- optimize Dash callbacks --> f.e. further implement the newly introduced patch-methods; -- reduce Panda Dataframe iterations f.e. in Plot-Slicing --> better DF filtering \ No newline at end of file + +* Implement a different visualization (opposed to plotlys 3D scatter plot) like CrystalToolkit (https://github.com/materialsproject/crystaltoolkit). Scatterplots have their limits f.e. in accuracy (not voxel) and performance of big datasets +* Optimize Dash callbacks --> f.e. further implement the newly introduced patch-methods +* Reduce Panda Dataframe iterations f.e. in Plot-Slicing --> better DF filtering +* (Maybe) For the setup: Create an environment.yml, as the app will most likely be installed in a conda env +* Prepare the app for hosting, possibly with HPC-capabilities +* General overhaul according to concept From 59e86df1b26692f6cb4b051d0a9556c94d5a2cd3 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 6 Oct 2023 15:00:31 +0200 Subject: [PATCH 042/153] Including images in README.md --- .assets/inference-popup.png | Bin 0 -> 43047 bytes .assets/webapp-overview.png | Bin 0 -> 796575 bytes README.md | 4 ++-- 3 files changed, 2 insertions(+), 2 deletions(-) create mode 100644 .assets/inference-popup.png create mode 100644 .assets/webapp-overview.png diff --git a/.assets/inference-popup.png b/.assets/inference-popup.png new file 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z#JeovDHPelSKqpPp{eqo5a^vecy28u!dKzP12HMYqk&@;xnHwf{x;)e=+S%MF->6e zip}rMOfVVoKxg&TD^=5zc~oMl!pz*hbkgW}_d$iVa{0Q&%PxoDN@2aehLGcZc6s)w z-oP71plz((2Bz`uRtawSk6 zAx95x!oap Table -> Formats with either R or RW capabilities).\ The data read by ASE will be displayed in a popup window for running an Inference -

Inference popup

+

Inference popup

* A dropdown lists all uploaded atom positions * The given cell is rendered with given atom positions inside @@ -41,7 +41,7 @@ The data read by ASE will be displayed in a popup window for running an Inferenc -

Overview of malaWeb

+

Overview of malaWeb

* (1) The interactive visualization will open up. * (2) The Sidebar to the left contains: From 2c696dd162d95da7ffbf89fe7a4d1011d28e76c3 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 6 Oct 2023 15:02:12 +0200 Subject: [PATCH 043/153] reorganized assets --- README.md | 4 ++-- {.assets => assets}/inference-popup.png | Bin {.assets => assets}/webapp-overview.png | Bin 3 files changed, 2 insertions(+), 2 deletions(-) rename {.assets => assets}/inference-popup.png (100%) rename {.assets => assets}/webapp-overview.png (100%) diff --git a/README.md b/README.md index 79f1ed2..e2acf29 100644 --- a/README.md +++ b/README.md @@ -32,7 +32,7 @@ In the File-Upload section, upload an ASE-readable file\ (See: https://wiki.fysik.dtu.dk/ase/ase/io/io.html -> Table -> Formats with either R or RW capabilities).\ The data read by ASE will be displayed in a popup window for running an Inference -

Inference popup

+

Inference popup

* A dropdown lists all uploaded atom positions * The given cell is rendered with given atom positions inside @@ -41,7 +41,7 @@ The data read by ASE will be displayed in a popup window for running an Inferenc -

Overview of malaWeb

+

Overview of malaWeb

* (1) The interactive visualization will open up. * (2) The Sidebar to the left contains: diff --git a/.assets/inference-popup.png b/assets/inference-popup.png similarity index 100% rename from .assets/inference-popup.png rename to assets/inference-popup.png diff --git a/.assets/webapp-overview.png b/assets/webapp-overview.png similarity index 100% rename from .assets/webapp-overview.png rename to assets/webapp-overview.png From e555dfeddde49d61e75f17102adc113d8827b500 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 6 Oct 2023 15:06:17 +0200 Subject: [PATCH 044/153] removed .gitignore --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 000d021..f7f005c 100644 --- a/.gitignore +++ b/.gitignore @@ -5,4 +5,5 @@ mala.pw.scf.in CRASH lammps* +.gitignore From 3c2d6ed0ad1553144093ce6510367909fef04d18 Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Fri, 6 Oct 2023 15:07:05 +0200 Subject: [PATCH 045/153] Delete .gitignore --- .gitignore | 9 --------- 1 file changed, 9 deletions(-) delete mode 100644 .gitignore diff --git a/.gitignore b/.gitignore deleted file mode 100644 index f7f005c..0000000 --- a/.gitignore +++ /dev/null @@ -1,9 +0,0 @@ -/lammps_input.tmp -/lammps_log.tmp -/upload -/.idea -mala.pw.scf.in -CRASH -lammps* -.gitignore - From 9c4c3ee3230bed2d82f1a5ecea1566e41be16ea9 Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Fri, 6 Oct 2023 15:15:03 +0200 Subject: [PATCH 046/153] Update README.md title --- README.md | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/README.md b/README.md index e2acf29..4d2ce01 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,4 @@ -# README - -## malaWeb +# malaWeb Web app to visualize on-the-fly MALA predictions. From 844e43759edebc1a945f763ac01bc8c18fd7f0cf Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 6 Oct 2023 15:27:18 +0200 Subject: [PATCH 047/153] requirements.txt: not as restrictive on newer versions (of some dependencies) as before --- requirements.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/requirements.txt b/requirements.txt index 5fa0bc6..2bc2736 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,9 +1,9 @@ -ase==3.22.1 -dash==2.13.0 -dash_bootstrap_components==1.4.1 +ase>=3.22.1 +dash>=2.13.0 +dash_bootstrap_components>=1.4.1 dash_uploader==0.7.0a1 numpy>=1.24.2 pandas>=2.0.0 -plotly==5.14.0 +plotly>=5.14.0 setuptools>=67.6.1 packaging==21.0.0 From 99bde7859f38b9981f44f8495d642db304cdde25 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 6 Oct 2023 17:45:16 +0200 Subject: [PATCH 048/153] Fixed "edit" and "reset" buttons; still open to improvement --- app.py | 44 +++++++++++++++++++++++++++++++------------- 1 file changed, 31 insertions(+), 13 deletions(-) diff --git a/app.py b/app.py index e44c22a..7333c3b 100644 --- a/app.py +++ b/app.py @@ -615,6 +615,26 @@ # CALLBACKS & FUNCTIONS + # Reworked Functions making use of duplicate Outputs + # TODO: update upload-section (Text, Umrandung, Text im upload) +@app.callback( + Output("page_state", "data", allow_duplicate=True), + Output("df_store", "data", allow_duplicate=True), + Output("offcanvas-r-sc", "is_open", allow_duplicate=True), + Output("offcanvas-bot", "is_open", allow_duplicate=True), + Output("UP_STORE", "data", allow_duplicate=True), + Input("reset-data", "n_clicks"), + prevent_initial_call = True +) +def click_reset(click): + return "landing", None, False, False, None + + + + # End of reworked functions + + + # sidebar_l collapses @app.callback( Output("collapse-upload", "is_open"), @@ -844,10 +864,9 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): @app.callback( Output("page_state", "data"), [Input("df_store", "data"), - Input("reset-data", "n_clicks"), State("page_state", "data")], prevent_initial_call=True) -def updatePageState(trig1, trig3, state): +def updatePageState(trig1, state): new_state = "landing" if dash.callback_context.triggered_id == "df_store": if trig1 is not None : @@ -992,10 +1011,11 @@ def activate_runMALA_button(model, temp): ], prevent_initial_call=True ) def open_UP_MODAL(upload, edit_input, page_state): - if page_state == "plotting": + if dash.callback_context.triggered_id == "page_state" and page_state == "plotting": return False - - if upload is not None: + elif dash.callback_context.triggered_id == "UP_STORE" and upload is not None: + return True + elif dash.callback_context.triggered_id == "edit-input" and upload is not None: return True else: return False @@ -1040,13 +1060,12 @@ def init_temp_choice(model_choice): @app.callback( Output("df_store", "data"), - [Input("run-mala", "n_clicks"), - Input("reset-data", "n_clicks")], - [State("model-choice", "value"), - State("model-temp", "value"), - State('UP_STORE', 'data')], + Input("run-mala", "n_clicks"), + State("model-choice", "value"), + State("model-temp", "value"), + State('UP_STORE', 'data'), prevent_initial_call=True) -def updateDF(trig, reset, model_choice, temp_choice, upload): +def updateDF(trig, model_choice, temp_choice, upload): """ Input :param trig: =INPUT - Pressing button "run-mala" triggers callback @@ -1697,11 +1716,10 @@ def updateSettings(run_mala): Output("offcanvas-r-sc", "is_open"), Input("page_state", "data"), Input("open-settings", "n_clicks"), - Input("reset-data", "n_clicks"), [State("offcanvas-r-sc", "is_open")], prevent_initial_call=True ) -def toggle_settings_bar(page_state, n1, reset, is_open): +def toggle_settings_bar(page_state, n1, is_open): if dash.callback_context.triggered_id == "page_state" and page_state == "plotting": return True elif dash.callback_context.triggered_id[0:4] == "open": From 51750dc66c164bd4b04d41e8736c4bb4bcc47ee6 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Mon, 9 Oct 2023 18:13:17 +0200 Subject: [PATCH 049/153] less restrictive requirements.txt --- requirements.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/requirements.txt b/requirements.txt index 2bc2736..bad8e43 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,9 +1,9 @@ -ase>=3.22.1 +ase dash>=2.13.0 dash_bootstrap_components>=1.4.1 dash_uploader==0.7.0a1 -numpy>=1.24.2 -pandas>=2.0.0 +numpy +pandas plotly>=5.14.0 -setuptools>=67.6.1 +setuptools packaging==21.0.0 From 191bda4dc7bc670afeb89e222d5893796aa4b828 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Mon, 9 Oct 2023 18:46:41 +0200 Subject: [PATCH 050/153] fix on bot-canvas-button not closing + idea for upload-modal not closing bug --- app.py | 16 +++++----------- 1 file changed, 5 insertions(+), 11 deletions(-) diff --git a/app.py b/app.py index 7333c3b..eb91301 100644 --- a/app.py +++ b/app.py @@ -683,7 +683,7 @@ def toggle_bot_button(page_state, canv_open): return False else: - return dash.no_update + return False # show button if we're plotting and if bot-canvas is closed @@ -871,8 +871,6 @@ def updatePageState(trig1, state): if dash.callback_context.triggered_id == "df_store": if trig1 is not None : new_state = "plotting" - elif dash.callback_context.triggered_id == "reset-data": - new_state = "landing" # prevent unnecessary updates if state == new_state: @@ -1002,25 +1000,25 @@ def activate_runMALA_button(model, temp): # CALLBACK TO OPEN UPLOAD-MODAL +# TODO: Add df_store as input? To fix bug: modal not closing when rerunning mala, while page state is already plotting @app.callback( Output("upload-modal", "is_open"), [ Input("UP_STORE", "data"), Input("edit-input", "n_clicks"), - Input("page_state", "data") + Input("page_state", "data"), ], prevent_initial_call=True ) def open_UP_MODAL(upload, edit_input, page_state): if dash.callback_context.triggered_id == "page_state" and page_state == "plotting": return False - elif dash.callback_context.triggered_id == "UP_STORE" and upload is not None: - return True - elif dash.callback_context.triggered_id == "edit-input" and upload is not None: + elif (dash.callback_context.triggered_id == "UP_STORE" or dash.callback_context.triggered_id == "edit-input") and upload is not None: return True else: return False # END OF CB + @app.callback( Output("model-temp", "value"), Output("model-temp", "disabled"), @@ -1087,8 +1085,6 @@ def updateDF(trig, model_choice, temp_choice, upload): if upload is None: raise PreventUpdate - if dash.callback_context.triggered_id == "reset-data": - return None print("UpdateDF started") model_and_temp = {'name': model_choice, 'temperature': float(temp_choice)} @@ -1724,8 +1720,6 @@ def toggle_settings_bar(page_state, n1, is_open): return True elif dash.callback_context.triggered_id[0:4] == "open": return not is_open - elif dash.callback_context.triggered_id == "reset-data": - return False else: return is_open From 9cf885f33361795f279bbb8ab63ff96e8e3b952c Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Mon, 16 Oct 2023 21:48:23 +0200 Subject: [PATCH 051/153] Update README.md update for todo-fixes on reset and update button --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 4d2ce01..ec9f656 100644 --- a/README.md +++ b/README.md @@ -44,8 +44,8 @@ The data read by ASE will be displayed in a popup window for running an Inferenc * (1) The interactive visualization will open up. * (2) The Sidebar to the left contains: * Upload section - * The edit button for opening up the Inference pop up again, to enable running another inference (f.e. same data, different model) (TODO) - * The reset button to delete the uploaded data and reset the visualization (TODO) + * The edit button for opening up the Inference pop up again, to enable running another inference (f.e. same data, different model) + * The reset button to delete the uploaded data and reset the visualization * (3) The Settings panel on the right hand side gives options for: * Predefined camera angles * Rendering options for the 'voxels' and their size, opacity and outlines as well as atoms and cell boundaries. From e5239159cff1835d861a38655dffba06cc09c47f Mon Sep 17 00:00:00 2001 From: yyyxam Date: Mon, 16 Oct 2023 22:11:35 +0200 Subject: [PATCH 052/153] Getting ready for release: changed default particle size; changed edit/reset-button size; --- app.py | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/app.py b/app.py index eb91301..fa6da91 100644 --- a/app.py +++ b/app.py @@ -251,14 +251,14 @@ html.Div("Awaiting upload..", id='output-upload-state', style={'margin': '2px', "font-size": "0.85em", 'textAlign': 'center'}), - html.Hr(style={'margin-bottom': '2rem', 'margin-top': '1rem', 'width': '5rem'}), + html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem', 'width': '5rem'}), dbc.Button("Edit", id="edit-input", color="success", style={"line-height": "0.85em", 'height': 'min-content', 'width': '100%', 'font-size': '0.85em'}), - dbc.Button("reset", id="reset-data", color="danger", - style={"line-height": "0.85em", 'height': 'min-content', + dbc.Button("Reset", id="reset-data", color="danger", + style={"line-height": "0.85em", 'height': 'min-content', 'width': '100%', 'font-size': '0.85em'}) ], className="upload-section" @@ -324,7 +324,6 @@ ], id="upload-modal", size="lg", is_open=False), - # TODO: Extract Inference to another Collapse below upload section. Have a reset for both upload and inference ], className="sidebar") @@ -353,7 +352,7 @@ html.Hr(), html.H6("", id="sz/isosurf-label", style={"font-size": "0.95em"}), - html.Div(dcc.Slider(6, 18, 2, value=12, id='sc-size', vertical=True, verticalHeight=150), + html.Div(dcc.Slider(4, 16, 2, value=10, id='sc-size', vertical=True, verticalHeight=150), style={'margin-left': '1.2em'}), html.Hr(), @@ -624,7 +623,7 @@ Output("offcanvas-bot", "is_open", allow_duplicate=True), Output("UP_STORE", "data", allow_duplicate=True), Input("reset-data", "n_clicks"), - prevent_initial_call = True + prevent_initial_call=True ) def click_reset(click): return "landing", None, False, False, None @@ -1000,17 +999,18 @@ def activate_runMALA_button(model, temp): # CALLBACK TO OPEN UPLOAD-MODAL -# TODO: Add df_store as input? To fix bug: modal not closing when rerunning mala, while page state is already plotting +# BUG: modal immediately closes after reuploading @app.callback( Output("upload-modal", "is_open"), [ Input("UP_STORE", "data"), Input("edit-input", "n_clicks"), Input("page_state", "data"), + Input("df_store", "data") ], prevent_initial_call=True ) -def open_UP_MODAL(upload, edit_input, page_state): - if dash.callback_context.triggered_id == "page_state" and page_state == "plotting": +def open_UP_MODAL(upload, edit_input, page_state, data): + if (dash.callback_context.triggered_id == "page_state" and page_state == "plotting") or dash.callback_context.triggered_id == "df_store": return False elif (dash.callback_context.triggered_id == "UP_STORE" or dash.callback_context.triggered_id == "edit-input") and upload is not None: return True @@ -1196,7 +1196,7 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): if saved is None: # default settings settings = { - "size": 12, # particle size + "size": 10, # particle size "opac": 1, # particle opacity "outline": dict(width=1, color='DarkSlateGrey'), # particle outline "atoms": True, @@ -1236,7 +1236,6 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): # END UPDATE FOR STORED DATA -# TODO: update Tool-Sliders - DENSITY BUG!! @app.callback( [ @@ -1493,7 +1492,7 @@ def updatePlot( for i in range(0, int(no_of_atoms)): atom_colors.append("green") patched_fig.add_trace(go.Scatter3d(name="Atoms", x=atoms['x'], y=atoms['y'], z=atoms['z'], mode='markers', - marker=dict(size=15, color=atom_colors, line=dict(width=1, color='DarkSlateGrey')))) + marker=dict(size=10, color=atom_colors, line=dict(width=1, color='DarkSlateGrey')))) From 04b8e4f2fc70599a6357466a8d14108ac9f35e4a Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Fri, 20 Oct 2023 12:01:01 +0200 Subject: [PATCH 053/153] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index ec9f656..353961c 100644 --- a/README.md +++ b/README.md @@ -23,7 +23,7 @@ Make sure the installed version of packaging is not higher than 21. For a versio ## Usage After installing dependencies, run app.py.\ -The app will be accessible locally under http://0.0.0.0:8050/. +The app will be accessible locally under http://0.0.0.0:8050/. This can be changed at the very end of app.py. \ In the File-Upload section, upload an ASE-readable file\ From ef58a501733cccd6b9157c5e684336f38517d858 Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Fri, 20 Oct 2023 16:41:06 +0200 Subject: [PATCH 054/153] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 353961c..a5148d5 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# malaWeb +# malaWeb (for local hosting) Web app to visualize on-the-fly MALA predictions. From 1166842741dc2715afa7cb8e8263abbcba8ea954 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 20 Oct 2023 20:10:24 +0200 Subject: [PATCH 055/153] restructuring files --- app.py => src/app.py | 6 ++---- {assets => src/assets}/inference-popup.png | Bin mala_inference.py => src/assets/mala_inference.py | 2 +- {assets => src/assets}/style.css | 0 {assets => src/assets}/webapp-overview.png | Bin {assets => src/assets}/x.svg | 0 6 files changed, 3 insertions(+), 5 deletions(-) rename app.py => src/app.py (99%) rename {assets => src/assets}/inference-popup.png (100%) rename mala_inference.py => src/assets/mala_inference.py (97%) rename {assets => src/assets}/style.css (100%) rename {assets => src/assets}/webapp-overview.png (100%) rename {assets => src/assets}/x.svg (100%) diff --git a/app.py b/src/app.py similarity index 99% rename from app.py rename to src/app.py index fa6da91..60ab987 100644 --- a/app.py +++ b/src/app.py @@ -1,9 +1,7 @@ # IMPORTS import json -import os -from collections import Counter -from mala_inference import run_mala_prediction +from assets.mala_inference import run_mala_prediction import dash import dash_bootstrap_components as dbc @@ -29,7 +27,7 @@ # TODO: implement patching so that figures are updated, nor recreated # as in: https://dash.plotly.com/partial-properties -models = json.load(open("models/model_list.json")) +models = json.load(open("../models/model_list.json")) # "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] diff --git a/assets/inference-popup.png b/src/assets/inference-popup.png similarity index 100% rename from assets/inference-popup.png rename to src/assets/inference-popup.png diff --git a/mala_inference.py b/src/assets/mala_inference.py similarity index 97% rename from mala_inference.py rename to src/assets/mala_inference.py index c74087e..cace608 100644 --- a/mala_inference.py +++ b/src/assets/mala_inference.py @@ -69,7 +69,7 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( - model_paths[model_and_temp["name"]], path="models") + model_paths[model_and_temp["name"]], path="../../models") predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) ldos_calculator: mala.LDOS diff --git a/assets/style.css b/src/assets/style.css similarity index 100% rename from assets/style.css rename to src/assets/style.css diff --git a/assets/webapp-overview.png b/src/assets/webapp-overview.png similarity index 100% rename from assets/webapp-overview.png rename to src/assets/webapp-overview.png diff --git a/assets/x.svg b/src/assets/x.svg similarity index 100% rename from assets/x.svg rename to src/assets/x.svg From 39100e92e7f5a799242f3979520a8caa93b4348c Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 20 Oct 2023 20:11:21 +0200 Subject: [PATCH 056/153] restructuring files --- .gitignore | 1 + src/app.py | 2 +- src/assets/mala_inference.py | 2 +- .../assets/models}/Be.pbe-n-rrkjus_psl.1.0.0.UPF | 0 {models => src/assets/models}/Be_model.zip | Bin {models => src/assets/models}/model_list.json | 0 6 files changed, 3 insertions(+), 2 deletions(-) create mode 100644 .gitignore rename {models => src/assets/models}/Be.pbe-n-rrkjus_psl.1.0.0.UPF (100%) rename {models => src/assets/models}/Be_model.zip (100%) rename {models => src/assets/models}/model_list.json (100%) diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..aee70f3 --- /dev/null +++ b/.gitignore @@ -0,0 +1 @@ +/src/upload/ diff --git a/src/app.py b/src/app.py index 60ab987..8bb38e0 100644 --- a/src/app.py +++ b/src/app.py @@ -27,7 +27,7 @@ # TODO: implement patching so that figures are updated, nor recreated # as in: https://dash.plotly.com/partial-properties -models = json.load(open("../models/model_list.json")) +models = json.load(open("assets/models/model_list.json")) # "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] diff --git a/src/assets/mala_inference.py b/src/assets/mala_inference.py index cace608..c74087e 100644 --- a/src/assets/mala_inference.py +++ b/src/assets/mala_inference.py @@ -69,7 +69,7 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( - model_paths[model_and_temp["name"]], path="../../models") + model_paths[model_and_temp["name"]], path="models") predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) ldos_calculator: mala.LDOS diff --git a/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF b/src/assets/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF similarity index 100% rename from models/Be.pbe-n-rrkjus_psl.1.0.0.UPF rename to src/assets/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF diff --git a/models/Be_model.zip b/src/assets/models/Be_model.zip similarity index 100% rename from models/Be_model.zip rename to src/assets/models/Be_model.zip diff --git a/models/model_list.json b/src/assets/models/model_list.json similarity index 100% rename from models/model_list.json rename to src/assets/models/model_list.json From a5e63a71277b6725580e9c5626f48357db8d77e5 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 20 Oct 2023 22:59:53 +0200 Subject: [PATCH 057/153] using ase.Atoms.todict and fromdict to store Atoms-Obj, instead of reading it in twice from file (once on upload, once on inference) --- src/app.py | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/src/app.py b/src/app.py index 8bb38e0..11dd08a 100644 --- a/src/app.py +++ b/src/app.py @@ -27,7 +27,7 @@ # TODO: implement patching so that figures are updated, nor recreated # as in: https://dash.plotly.com/partial-properties -models = json.load(open("assets/models/model_list.json")) +models = json.load(open("./src/assets/models/model_list.json")) # "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] @@ -904,7 +904,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus atoms-preview: Figure previewing ASE-read Atoms upload-data: Changing border-color of this component according to upload-status """ - UP_STORE = {"ID": status.upload_id, "PATH": str(status.latest_file.resolve())} + UP_STORE = {"ID": status.upload_id, "PATH": str(status.latest_file.resolve()), "ATOMS": None} LIMIT_EXCEEDED = False fig = px.scatter_3d() fig.update_layout(templ2['layout']) @@ -914,6 +914,8 @@ def upload_callback(status): # <------- NEW: du.UploadStatus print("Trying upload") r_atoms = ase.io.read(status.latest_file) UPDATE_TEXT = "Upload successful" + UP_STORE["ATOMS"] = r_atoms.todict() + if r_atoms.get_global_number_of_atoms() > ATOM_LIMIT: LIMIT_EXCEEDED = True table_rows = [ @@ -1068,7 +1070,7 @@ def updateDF(trig, model_choice, temp_choice, upload): :param reset: =INPUT - trigger for reset of stored data :param model_choice: =STATE - info on the cell-system (substance+temp(-range)), separated by | :param temp_choice: =STATE - chosen temperature - either defined by model-choice, or direct input inbetween range - :param upload: =STATE - dict(upload ID, filepath) + :param upload: =STATE - dict(upload ID, filepath, ASE-Atoms-Obj as dict) :return: returns a dictionary with the data necessary to render to store-component @@ -1086,13 +1088,10 @@ def updateDF(trig, model_choice, temp_choice, upload): print("UpdateDF started") model_and_temp = {'name': model_choice, 'temperature': float(temp_choice)} - upID = upload["ID"] - filepath = upload["PATH"] # ASE.reading to receive ATOMS-objs, to pass to MALA-inference - # no ValueError Exception needed, bc this is done directly on upload - read_atoms = ase.io.read(filepath) + read_atoms = ase.Atoms.fromdict (upload["ATOMS"]) From 84f6a9bf25b05de54565445ba935951feed0f709 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 20 Oct 2023 23:06:28 +0200 Subject: [PATCH 058/153] added doc --- src/app.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/app.py b/src/app.py index 11dd08a..2925aa4 100644 --- a/src/app.py +++ b/src/app.py @@ -1078,7 +1078,7 @@ def updateDF(trig, model_choice, temp_choice, upload): df_store[data]... variable where we store the info necessary to render, so that we can use it in other callbacks NOW: - read file from filepath via ASE -> returns ATOM-obj + read file from dict stored in UP_STORE['ATOMS'] on MALA-call, give ATOMS-objs & model_choice -> returns density data and energy values + a .cube-file """ From fbe1fc4eb7f91c1f858f38cf92236e87f3471b0d Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 20 Oct 2023 23:24:36 +0200 Subject: [PATCH 059/153] auto-delete of uploaded file after it's read by ASE --- src/app.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/app.py b/src/app.py index 2925aa4..494df11 100644 --- a/src/app.py +++ b/src/app.py @@ -1,5 +1,6 @@ # IMPORTS import json +import pathlib from assets.mala_inference import run_mala_prediction import dash @@ -904,6 +905,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus atoms-preview: Figure previewing ASE-read Atoms upload-data: Changing border-color of this component according to upload-status """ + print((status.latest_file.resolve())) UP_STORE = {"ID": status.upload_id, "PATH": str(status.latest_file.resolve()), "ATOMS": None} LIMIT_EXCEEDED = False fig = px.scatter_3d() @@ -915,6 +917,8 @@ def upload_callback(status): # <------- NEW: du.UploadStatus r_atoms = ase.io.read(status.latest_file) UPDATE_TEXT = "Upload successful" UP_STORE["ATOMS"] = r_atoms.todict() + # delete uploaded file right after it's read by ASE - could be problematic, will see + pathlib.Path(str(status.latest_file.resolve())).unlink() if r_atoms.get_global_number_of_atoms() > ATOM_LIMIT: LIMIT_EXCEEDED = True From eee4059b0933b6efc3f35ed706d5c18746301f1a Mon Sep 17 00:00:00 2001 From: yyyxam Date: Fri, 20 Oct 2023 23:53:08 +0200 Subject: [PATCH 060/153] changed upload path in accordance to new project-structure --- src/app.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/app.py b/src/app.py index 494df11..3857960 100644 --- a/src/app.py +++ b/src/app.py @@ -149,7 +149,7 @@ app.title = 'MALAweb' # configure upload folder -du.configure_upload(app, r"./upload", http_request_handler=None) +du.configure_upload(app, r"./src/upload", http_request_handler=None) # for publicly hosting this app, add http_request_handler=True and implement as in: # https://github.com/np-8/dash-uploader/blob/dev/docs/dash-uploader.md From 407de1ba0dcf25208f67799741268d351fde53eb Mon Sep 17 00:00:00 2001 From: yyyxam Date: Sun, 29 Oct 2023 20:27:35 +0100 Subject: [PATCH 061/153] cleaning up debug prints || added favicon, updated logos --- .gitignore | 1 + src/app.py | 22 +++++------------- src/assets/favicon.ico | Bin 0 -> 244798 bytes .../logos/crop_mala_horizontal_white.png | Bin 0 -> 2899596 bytes src/assets/mala_inference.py | 4 +++- 5 files changed, 10 insertions(+), 17 deletions(-) create mode 100644 src/assets/favicon.ico create mode 100644 src/assets/logos/crop_mala_horizontal_white.png diff --git a/.gitignore b/.gitignore index aee70f3..aefdd9a 100644 --- a/.gitignore +++ b/.gitignore @@ -1 +1,2 @@ /src/upload/ +/test/ diff --git a/src/app.py b/src/app.py index 3857960..f404d85 100644 --- a/src/app.py +++ b/src/app.py @@ -206,8 +206,8 @@ menu = html.Div([ # Logo Section html.Div([ - html.Img(src='https://avatars.githubusercontent.com/u/81354661?s=200&v=4', className="logo"), - html.H2(children='MALA', style={'text-align': 'center'}), + html.Img(src='./assets/logos/mala_vertical.png', className="logo"), + html.Br(), html.Div(children=''' Framework for machine learning materials properties from first-principles data. ''', style={'text-align': 'center'}), @@ -245,7 +245,7 @@ du.Upload(id="upload-data", text="Drag & Drop or Click to select"), # Can't manage to extract list of ASE-supported extensions from these IOFormats in: # print(ase.io.formats.ioformats), - # -> TODO property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons) + # -> TODO property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons for web-hosting) html.Div("Awaiting upload..", id='output-upload-state', style={'margin': '2px', "font-size": "0.85em", 'textAlign': 'center'}), @@ -565,9 +565,8 @@ mc0_landing = html.Div([ html.Div([html.H1([indent.join('Welcome')], className='greetings'), html.H1([indent.join('To')], className='greetings'), - html.H1([indent.join('MALA')], className='greetings'), - html.Div('Upload a file containing atomic positions for MALA to process', className='greetings', ), - html.Div('Then choose a style for plotting', className='greetings', )]), + html.Img(src="./assets/logos/crop_mala_horizontal_white.png", style={'width': '30%', 'display': 'block', 'margin-left': 'auto', 'margin-right': 'auto'}) + ]), ], style={'width': 'content-min', 'margin-top': '20vh'}) @@ -905,7 +904,6 @@ def upload_callback(status): # <------- NEW: du.UploadStatus atoms-preview: Figure previewing ASE-read Atoms upload-data: Changing border-color of this component according to upload-status """ - print((status.latest_file.resolve())) UP_STORE = {"ID": status.upload_id, "PATH": str(status.latest_file.resolve()), "ATOMS": None} LIMIT_EXCEEDED = False fig = px.scatter_3d() @@ -913,7 +911,6 @@ def upload_callback(status): # <------- NEW: du.UploadStatus boundaries = [] # ASE.reading to check for file-format support, to fill atoms_table, and to fill atoms-preview try: - print("Trying upload") r_atoms = ase.io.read(status.latest_file) UPDATE_TEXT = "Upload successful" UP_STORE["ATOMS"] = r_atoms.todict() @@ -1090,7 +1087,7 @@ def updateDF(trig, model_choice, temp_choice, upload): if upload is None: raise PreventUpdate - print("UpdateDF started") + model_and_temp = {'name': model_choice, 'temperature': float(temp_choice)} # ASE.reading to receive ATOMS-objs, to pass to MALA-inference @@ -1177,8 +1174,6 @@ def updateDF(trig, model_choice, temp_choice, upload): 'INPUT_DF': atoms_data.to_dict("records"), 'SCALE': {'x_axis': x_axis, 'y_axis': y_axis, 'z_axis': z_axis}} - print("DATA PROCESSING COMPLETE") - print("_________________________________________________________________________________________") return df_store @@ -1217,12 +1212,10 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): settings["outline"] = dict(width=0, color='DarkSlateGrey') elif dash.callback_context.triggered_id == "sc-outline": # Define outline settings - print("Outline: ", outline) if outline: settings["outline"] = dict(width=1, color='DarkSlateGrey') else: settings["outline"] = dict(width=0, color='DarkSlateGrey') - print("Saved outline setting: ", settings['outline']) elif dash.callback_context.triggered_id == "sc-atoms": settings["atoms"] = atoms elif dash.callback_context.triggered_id == "cell-boundaries": @@ -1261,7 +1254,6 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): ], ) def update_tools(data): - print("STATUS: Tool-Update") if data is None: # in case of reset: raise PreventUpdate else: @@ -1451,7 +1443,6 @@ def updatePlot( if f_data is None: raise PreventUpdate - print("Plot update") df = pd.DataFrame(f_data['MALA_DF']['scatter']) # sheared coordinates @@ -1510,7 +1501,6 @@ def updatePlot( # CAMERA elif "cam" in dash.callback_context.triggered_id: - print(dash.callback_context.triggered_id) if dash.callback_context.triggered_id == "default-cam": new_cam = dict( up=dict(x=0, y=0, z=1), diff --git a/src/assets/favicon.ico b/src/assets/favicon.ico new file mode 100644 index 0000000000000000000000000000000000000000..192f34bb20d1a6979e65bd46806121b0bc15f6f3 GIT binary 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Inference popup

+

Inference popup

* A dropdown lists all uploaded atom positions * The given cell is rendered with given atom positions inside @@ -39,7 +39,7 @@ The data read by ASE will be displayed in a popup window for running an Inferenc -

Overview of malaWeb

+

Overview of malaWeb

* (1) The interactive visualization will open up. * (2) The Sidebar to the left contains: From b7da7298f640f6b8fa9a9df9445e9d3f56cab69c Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 31 Oct 2023 20:04:49 +0100 Subject: [PATCH 067/153] corrected image path for README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 6077496..37b8fdf 100644 --- a/README.md +++ b/README.md @@ -30,7 +30,7 @@ In the File-Upload section, upload an ASE-readable file\ (See: https://wiki.fysik.dtu.dk/ase/ase/io/io.html -> Table -> Formats with either R or RW capabilities).\ The data read by ASE will be displayed in a popup window for running an Inference -

Inference popup

+

Inference popup

* A dropdown lists all uploaded atom positions * The given cell is rendered with given atom positions inside @@ -39,7 +39,7 @@ The data read by ASE will be displayed in a popup window for running an Inferenc -

Overview of malaWeb

+

Overview of malaWeb

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z^sJ0K8;#tPK-!T#?Ngz*p=u!sw3k@Hj#}q^O0y~t3juh1Fmdy{%7-Zd=*4Zel@_PI zq$*<#PVYq=oRSJ;O8Cd<$xKhFq0J0%4O3-f59@!_A(`kc@l#Yy=uYsA5hObZ4m2<^ zTp8e@sSNE$%Nwi=QqTWKt;VG>rc|(bF!6byhK69s1P1Io$HF!4ZHXE--EgO-6Am|s z3U6Z5F9k{+_xaYr^|~<%c}rW({oCkw>CXC;Q<2Y5&2i_$7TUt zsJhlM=V5yfom)*}+aty(yO8@SAWR!^JKQtKn|BoiE!OP00Vb~-BnpPJu*Y9sx(z?_ zn+ARQ?ab_?b;>X&vOcP90`U(9!g0vas6SAj1cz{Vqjguo`ZGK}(TDZgMNU5`&)XN8 z#s`Tpr)XonMcu?t`6+=KKSp<#TnwoFfF2qy$qwg9=g;?y>_aiLzho$$Bi5($OW&1dtyuh?Rpa3V~H+FB$9)N8;nIXvxG0=6?xppGzV*x-y8t-ej5%`?M z!vKL@^SP%z*F_BfkwQ?RIyI9!kgvQPr+7JE8yq@2)95u7ry6l*68YDTsO8SS>&5jB z;^aTCWkS?&vr&_B1jQL9#?+*RRwkcBJlt>P Date: Mon, 20 Nov 2023 15:36:51 +0100 Subject: [PATCH 069/153] Refactored plot-tools into separate file | tried refactoring callbacks into separate file -> caused performance problems | reformatted project using Black --- setup.py | 16 +- src/app.py | 954 +++++++++++++++++++++++------------- src/components/footer.py | 224 ++++++--- src/components/main.py | 351 +++++++------ src/components/settings.py | 171 +++++-- src/components/tools.py | 220 +++++++++ src/components/upload.py | 394 ++++++++++----- src/utils/mala_inference.py | 23 +- 8 files changed, 1568 insertions(+), 785 deletions(-) create mode 100644 src/components/tools.py diff --git a/setup.py b/setup.py index f0394ac..7238b11 100644 --- a/setup.py +++ b/setup.py @@ -1,16 +1,16 @@ from setuptools import setup -with open('requirements.txt') as f: +with open("requirements.txt") as f: required = f.read().splitlines() setup( - name='malaWeb', - version='0.1', + name="malaWeb", + version="0.1", install_requires=required, packages=[], - url='https://github.com/mala-project/malaWeb/tree/main', - license='', - author='Maximilian Wenger', - author_email='wengmax@proton.me', - description='Web app to visualize on-the-fly MALA prediction' + url="https://github.com/mala-project/malaWeb/tree/main", + license="", + author="Maximilian Wenger", + author_email="wengmax@proton.me", + description="Web app to visualize on-the-fly MALA prediction", ) diff --git a/src/app.py b/src/app.py index 8d7f78c..31dc139 100644 --- a/src/app.py +++ b/src/app.py @@ -22,6 +22,9 @@ # I/O import ase.io import dash_uploader as du +# could be used to refactor callbacks into a seperate file callbacks.py +# from callbacks import get_callbacks + # CONSTANTS ATOM_LIMIT = 200 @@ -35,140 +38,140 @@ # "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] - # Scene-templates for PX-Objects (our 2 plots (1=main, 2=cell-preview)) -templ1 = dict(layout=go.Layout( - scene={ - 'xaxis': {'showbackground': False, - 'visible': False, - }, - 'yaxis': {'showbackground': False, - 'visible': False}, - 'zaxis': {'showbackground': False, - 'visible': False}, - 'aspectmode': 'data' - }, - paper_bgcolor='#f8f9fa', -)) -templ2 = dict(layout=go.Layout( - scene={ - 'xaxis': {'showbackground': False, - 'visible': True, - }, - 'yaxis': {'showbackground': False, - 'visible': True}, - 'zaxis': {'showbackground': False, - 'visible': True}, - 'aspectmode': 'data' - }, - paper_bgcolor='#fff', -)) - - - - # helper for removing unnecessary visuals on cell preview -removeHoverLines = go.layout.Scene( - xaxis=go.layout.scene.XAxis(spikethickness=0), - yaxis=go.layout.scene.YAxis(spikethickness=0), - zaxis=go.layout.scene.ZAxis(spikethickness=0), - ) - - # shortcut for default marker-settings -default_scatter_marker = dict(marker=dict( - size=12, - opacity=1, - line=dict(width=1, color='DarkSlateGrey')), +# Scene-templates for PX-Objects (our 2 plots (1=main, 2=cell-preview)) +templ1 = dict( + layout=go.Layout( + scene={ + "xaxis": { + "showbackground": False, + "visible": False, + }, + "yaxis": {"showbackground": False, "visible": False}, + "zaxis": {"showbackground": False, "visible": False}, + "aspectmode": "data", + }, + paper_bgcolor="#f8f9fa", + ) +) +templ2 = dict( + layout=go.Layout( + scene={ + "xaxis": { + "showbackground": False, + "visible": True, + }, + "yaxis": {"showbackground": False, "visible": True}, + "zaxis": {"showbackground": False, "visible": True}, + "aspectmode": "data", + }, + paper_bgcolor="#fff", + ) ) +# helper for removing unnecessary visuals on cell preview +removeHoverLines = go.layout.Scene( + xaxis=go.layout.scene.XAxis(spikethickness=0), + yaxis=go.layout.scene.YAxis(spikethickness=0), + zaxis=go.layout.scene.ZAxis(spikethickness=0), +) + +# shortcut for default marker-settings +default_scatter_marker = dict( + marker=dict(size=12, opacity=1, line=dict(width=1, color="DarkSlateGrey")), +) -print("_________________________________________________________________________________________") +print( + "_________________________________________________________________________________________" +) print("STARTING UP...") -''' +""" -''' -app = dash.Dash(__name__, external_stylesheets=[dbc.icons.BOOTSTRAP, dbc.themes.BOOTSTRAP], - suppress_callback_exceptions=True) +""" +app = dash.Dash( + __name__, + external_stylesheets=[dbc.icons.BOOTSTRAP, dbc.themes.BOOTSTRAP], + suppress_callback_exceptions=True, +) server = app.server -app.title = 'MALAweb' +app.title = "MALAweb" - # Config of upload folder +# Config of upload folder du.configure_upload(app, r"./src/upload", http_request_handler=None) # for publicly hosting this app, add http_request_handler=True and implement as in: # https://github.com/np-8/dash-uploader/blob/dev/docs/dash-uploader.md - - # --------------------------------- # Plots for the created Figures -skel_layout = [dbc.Row([ - dbc.Col( - [ - # Upload Sidebar Off-Canvas - upload.oc_sidebar, - upload.button, - - # Bottom-Bar Off-Canvas - footer.oc_bar, - footer.button - # it doesn't matter where offcanvasses are placed here - only their "placement"-prop matters - ], - id="l0", width='auto'), - - dbc.Col(main.landing, id="mc0", width='auto'), - - dbc.Col( +skel_layout = [ + dbc.Row( [ - settings.oc_sidebar, - settings.button + dbc.Col( + [ + # Upload Sidebar Off-Canvas + upload.oc_sidebar, + upload.button, + # Bottom-Bar Off-Canvas + footer.oc_bar, + footer.button + # it doesn't matter where offcanvasses (oc) are placed here - only their "placement"-prop matters + ], + id="l0", + width="auto", + ), + dbc.Col(main.landing, id="mc0", width="auto"), + dbc.Col([settings.oc_sidebar, settings.button], id="r0", width="auto"), ], - id="r0", width='auto') - -], justify='center')] + justify="center", + ) +] # All the previously defined Components are not yet rendered in our app. They have to be inside app.layout # app.layouts content gets updated, which makes our app reactive -p_layout_landing = dbc.Container([ - dcc.Store(id="page_state", data="landing"), # determines what is rendered as main content (among other things?) - dcc.Store(id="UP_STORE"), # Info on uploaded file (path, ...) - dcc.Store(id="BOUNDARIES_STORE"), # Saving data for cell-beoundaries - dcc.Store(id="sc_settings"), # parameters of the righthand sidebar, used to update plot - html.Div(skel_layout, id="content-layout") -], fluid=True, style={'height': '100vh', 'width': '100vw', 'background-color': '#023B59'}) +p_layout_landing = dbc.Container( + [ + dcc.Store( + id="page_state", data="landing" + ), # determines what is rendered as main content (among other things?) + dcc.Store(id="UP_STORE"), # Info on uploaded file (path, ...) + dcc.Store(id="BOUNDARIES_STORE"), # Saving data for cell-boundaries + dcc.Store( + id="sc_settings" + ), # parameters of the righthand sidebar, used to update plot + html.Div(skel_layout, id="content-layout"), + ], + fluid=True, + style={"height": "100vh", "width": "100vw", "background-color": "#023B59"}, +) app.layout = p_layout_landing - -# The Div in p_layout_plotting will be redefined on page_state-change +# Could be used to refactor callbacks to a seperate file +#get_callbacks(app) # CALLBACKS & FUNCTIONS - # Reworked Functions making use of duplicate Outputs - # TODO: update upload-section (Text, Umrandung, Text im upload) +# Change of Page_State Store @app.callback( - Output("page_state", "data", allow_duplicate=True), - Output("df_store", "data", allow_duplicate=True), - Output("offcanvas-r-sc", "is_open", allow_duplicate=True), - Output("offcanvas-bot", "is_open", allow_duplicate=True), - Output("UP_STORE", "data", allow_duplicate=True), - Input("reset-data", "n_clicks"), - prevent_initial_call=True + Output("page_state", "data", allow_duplicate=True), + Output("df_store", "data", allow_duplicate=True), + Output("offcanvas-r-sc", "is_open", allow_duplicate=True), + Output("offcanvas-bot", "is_open", allow_duplicate=True), + Output("UP_STORE", "data", allow_duplicate=True), + Input("reset-data", "n_clicks"), + prevent_initial_call=True, ) def click_reset(click): return "landing", None, False, False, None - - # End of reworked functions - - - # sidebar_l collapses @app.callback( Output("collapse-upload", "is_open"), @@ -203,6 +206,7 @@ def toggle_uploaded_atoms(n_header, is_open): # BOTTOM bar callbacks + @app.callback( Output("open-bot-canv", "is_open"), Input("page_state", "data"), @@ -222,6 +226,7 @@ def toggle_bot_button(page_state, canv_open): # show button if we're plotting and if bot-canvas is closed + @app.callback( Output("offcanvas-bot", "is_open"), Input("open-bot", "n_clicks"), @@ -243,12 +248,14 @@ def toggle_bot_canv(open_cl, page_state): # CALLBACKS FOR SCATTERPLOT + # collapsable cross-section and density tools -@app.callback( +@dash.callback( Output("sc-tools-collapse", "is_open"), Input("open-sc-tools", "n_clicks"), State("sc-tools-collapse", "is_open"), - prevent_initial_call=True) + prevent_initial_call=True, +) def toggle_sc_tools(n_sc_s, is_open): if n_sc_s: return not is_open @@ -261,7 +268,8 @@ def toggle_sc_tools(n_sc_s, is_open): Input("sc-active-x", "n_clicks"), Input("range-slider-cs-x", "disabled"), State("sc-active-x", "active"), - prevent_initial_call=True) + prevent_initial_call=True, +) def toggle_x_cs(n_x, active, bc): if n_x: return not active, not bc @@ -273,7 +281,8 @@ def toggle_x_cs(n_x, active, bc): Input("sc-active-y", "n_clicks"), Input("range-slider-cs-y", "disabled"), State("sc-active-y", "active"), - prevent_initial_call=True) + prevent_initial_call=True, +) def toggle_y_cs(n_x, active, bc): if n_x: return not active, not bc @@ -285,7 +294,8 @@ def toggle_y_cs(n_x, active, bc): Input("sc-active-z", "n_clicks"), Input("range-slider-cs-z", "disabled"), State("sc-active-z", "active"), - prevent_initial_call=True) + prevent_initial_call=True, +) def toggle_z_cs(n_x, active, bc): if n_x: return not active, not bc @@ -298,9 +308,9 @@ def toggle_z_cs(n_x, active, bc): Input("active-dense", "n_clicks"), State("range-slider-dense", "disabled"), State("active-dense", "active"), - prevent_initial_call=True) + prevent_initial_call=True, +) def toggle_density_sc(n_d, active, bc): - if dash.callback_context.triggered_id == "active-dense": return not active, not bc, False else: @@ -318,17 +328,38 @@ def toggle_density_sc(n_d, active, bc): Input("reset-cs-z", "n_clicks"), Input("reset-dense", "n_clicks"), State("df_store", "data"), - prevent_initial_call=True) + prevent_initial_call=True, +) def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): - df = pd.DataFrame(data['MALA_DF']['scatter']) - if dash.callback_context.triggered_id == 'reset-cs-x': - return [0, len(np.unique(df['x']))-1], dash.no_update, dash.no_update, dash.no_update - elif dash.callback_context.triggered_id == 'reset-cs-y': - return dash.no_update, [0, len(np.unique(df['y']))-1], dash.no_update, dash.no_update - elif dash.callback_context.triggered_id == 'reset-cs-z': - return dash.no_update, dash.no_update, [0, len(np.unique(df['z']))-1], dash.no_update - elif dash.callback_context.triggered_id == 'reset-dense': - return dash.no_update, dash.no_update, dash.no_update, [0, len(np.unique(df['val']))-1] + df = pd.DataFrame(data["MALA_DF"]["scatter"]) + if dash.callback_context.triggered_id == "reset-cs-x": + return ( + [0, len(np.unique(df["x"])) - 1], + dash.no_update, + dash.no_update, + dash.no_update, + ) + elif dash.callback_context.triggered_id == "reset-cs-y": + return ( + dash.no_update, + [0, len(np.unique(df["y"])) - 1], + dash.no_update, + dash.no_update, + ) + elif dash.callback_context.triggered_id == "reset-cs-z": + return ( + dash.no_update, + dash.no_update, + [0, len(np.unique(df["z"])) - 1], + dash.no_update, + ) + elif dash.callback_context.triggered_id == "reset-dense": + return ( + dash.no_update, + dash.no_update, + dash.no_update, + [0, len(np.unique(df["val"])) - 1], + ) else: print("STATUS: something unknown triggered slider reset") raise PreventUpdate @@ -340,12 +371,15 @@ def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): # Storing camera position @app.callback( Output("cam_store", "data"), - [Input("default-cam", "n_clicks"), - Input("x-y-cam", "n_clicks"), - Input("x-z-cam", "n_clicks"), - Input("y-z-cam", "n_clicks"), - Input("scatter-plot", "relayoutData")], - prevent_initial_call=True) + [ + Input("default-cam", "n_clicks"), + Input("x-y-cam", "n_clicks"), + Input("x-z-cam", "n_clicks"), + Input("y-z-cam", "n_clicks"), + Input("scatter-plot", "relayoutData"), + ], + prevent_initial_call=True, +) def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): # user_in is the camera position set by mouse movement, it has to be updated on every mouse input on the fig @@ -354,34 +388,34 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): return dict( up=dict(x=0, y=0, z=1), center=dict(x=0, y=0, z=0), - eye=dict(x=1.5, y=1.5, z=1.5) + eye=dict(x=1.5, y=1.5, z=1.5), ) elif dash.callback_context.triggered_id[0:-4] == "x-y": return dict( up=dict(x=0, y=0, z=1), center=dict(x=0, y=0, z=0), - eye=dict(x=0, y=0, z=3.00) + eye=dict(x=0, y=0, z=3.00), ) elif dash.callback_context.triggered_id[0:-4] == "x-z": return dict( up=dict(x=0, y=0, z=1), center=dict(x=0, y=0, z=0), - eye=dict(x=0, y=3.00, z=0) + eye=dict(x=0, y=3.00, z=0), ) elif dash.callback_context.triggered_id[0:-4] == "y-z": return dict( up=dict(x=0, y=0, z=1), center=dict(x=0, y=0, z=0), - eye=dict(x=3.00, y=0, z=0)) + eye=dict(x=3.00, y=0, z=0), + ) # set to plot cam when user input is camera-movement: elif dash.callback_context.triggered_id == "scatter-plot": - # stops the update in case the callback is triggered by zooming/initializing/smth else if user_in is None or "scene.camera" not in user_in.keys(): raise PreventUpdate else: - if 'scene.camera' in user_in.keys(): - return user_in['scene.camera'] + if "scene.camera" in user_in.keys(): + return user_in["scene.camera"] # stops the update in case the callback is triggered by zooming/smth else else: print("unknown trigger caused cam_pos_update") @@ -393,17 +427,18 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): # UPDATE STORED DATA + # page state # TODO this should be optimized to not transfer the all the data everytime @app.callback( Output("page_state", "data"), - [Input("df_store", "data"), - State("page_state", "data")], - prevent_initial_call=True) + [Input("df_store", "data"), State("page_state", "data")], + prevent_initial_call=True, +) def updatePageState(trig1, state): new_state = "landing" if dash.callback_context.triggered_id == "df_store": - if trig1 is not None : + if trig1 is not None: new_state = "plotting" # prevent unnecessary updates @@ -413,8 +448,6 @@ def updatePageState(trig1, state): return new_state - - # DASH-UPLOADER # after file-upload, return upload-status (if successful) and dict with file-path and upload-id (for future verif?) def upload_exception(): @@ -423,10 +456,17 @@ def upload_exception(): # = FILE NOT SUPPORTED AS ASE INPUT (some formats listed in supported-files for ase are output only. This will only be filtered here) - @du.callback( - output=[Output("output-upload-state", "children"), Output("UP_STORE", "data"), Output("atom-limit-warning", "is_open"), Output("atoms_list", "children"), Output("atoms-preview", "figure"), Output("upload-data", "className"), Output("BOUNDARIES_STORE", "data")], - id="upload-data" + output=[ + Output("output-upload-state", "children"), + Output("UP_STORE", "data"), + Output("atom-limit-warning", "is_open"), + Output("atoms_list", "children"), + Output("atoms-preview", "figure"), + Output("upload-data", "className"), + Output("BOUNDARIES_STORE", "data"), + ], + id="upload-data", ) def upload_callback(status): # <------- NEW: du.UploadStatus """ @@ -441,10 +481,14 @@ def upload_callback(status): # <------- NEW: du.UploadStatus atoms-preview: Figure previewing ASE-read Atoms upload-data: Changing border-color of this component according to upload-status """ - UP_STORE = {"ID": status.upload_id, "PATH": str(status.latest_file.resolve()), "ATOMS": None} + UP_STORE = { + "ID": status.upload_id, + "PATH": str(status.latest_file.resolve()), + "ATOMS": None, + } LIMIT_EXCEEDED = False fig = px.scatter_3d() - fig.update_layout(templ2['layout']) + fig.update_layout(templ2["layout"]) boundaries = [] # ASE.reading to check for file-format support, to fill atoms_table, and to fill atoms-preview try: @@ -457,16 +501,20 @@ def upload_callback(status): # <------- NEW: du.UploadStatus if r_atoms.get_global_number_of_atoms() > ATOM_LIMIT: LIMIT_EXCEEDED = True table_rows = [ - html.Tr([html.Td(atom.index), html.Td(atom.x), html.Td(atom.y), html.Td(atom.z)]) #, html.Td("checkbox") - for atom in r_atoms] - - - - atoms_fig = go.Scatter3d(name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], - z=[atom.z for atom in r_atoms], mode='markers', hovertemplate='X: %{x}

Y: %{y}
Z: %{z}') - - - + html.Tr( + [html.Td(atom.index), html.Td(atom.x), html.Td(atom.y), html.Td(atom.z)] + ) # , html.Td("checkbox") + for atom in r_atoms + ] + + atoms_fig = go.Scatter3d( + name="Atoms", + x=[atom.x for atom in r_atoms], + y=[atom.y for atom in r_atoms], + z=[atom.z for atom in r_atoms], + mode="markers", + hovertemplate="X: %{x}

Y: %{y}
Z: %{z}", + ) # Draw the outline of 4 planes and add them as individual traces # (2 / 6 Planes will be obvious by the 4 surrounding them) @@ -474,38 +522,129 @@ def upload_callback(status): # <------- NEW: du.UploadStatus Y_axis = r_atoms.cell[1] Z_axis = r_atoms.cell[2] - # Plane 1: X-Z-1 - x_points = [0, X_axis[0], X_axis[0]+Z_axis[0], Z_axis[0], 0] - y_points = [0, X_axis[1], X_axis[1]+Z_axis[1], Z_axis[1], 0] - z_points = [0, X_axis[2], X_axis[2]+Z_axis[2], Z_axis[2], 0] - fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, name="Cell")) - boundarie1 = go.Scatter3d(name="cell", x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}) - # Plane 2: X-Z-2 - x_points = [0+Y_axis[0], X_axis[0]+Y_axis[0], X_axis[0]+Z_axis[0]+Y_axis[0], Z_axis[0]+Y_axis[0], 0+Y_axis[0]] - y_points = [0+Y_axis[1], X_axis[1]+Y_axis[1], X_axis[1]+Z_axis[1]+Y_axis[1], Z_axis[1]+Y_axis[1], 0+Y_axis[1]] - z_points = [0, X_axis[2], X_axis[2]+Z_axis[2], Z_axis[2], 0] - fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False)) - boundarie2 = go.Scatter3d(name="cell", x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False) - - # Plane 3: X-Y-1 - x_points = [0, X_axis[0], X_axis[0]+Y_axis[0], Y_axis[0], 0] - y_points = [0, X_axis[1], X_axis[1]+Y_axis[1], Y_axis[1], 0] - z_points = [0, X_axis[2], X_axis[2]+Y_axis[2], Y_axis[2], 0] - fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False)) - boundarie3 = go.Scatter3d(name="cell", x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False) - # Plane 4: X-Y-2 - x_points = [0, X_axis[0], X_axis[0]+Y_axis[0], Y_axis[0], 0] - y_points = [0, X_axis[1], X_axis[1]+Y_axis[1], Y_axis[1], 0] - z_points = [0+Z_axis[2], X_axis[2]+Z_axis[2], X_axis[2]+Y_axis[2]+Z_axis[2], Y_axis[2]+Z_axis[2], 0+Z_axis[2]] - fig.add_trace(go.Scatter3d(x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False)) - boundarie4 = go.Scatter3d(name="cell", x=x_points, y=y_points, z=z_points, hoverinfo='skip', mode='lines', marker={'color': 'black'}, showlegend=False) + # Plane 1: X-Z-1 + x_points = [0, X_axis[0], X_axis[0] + Z_axis[0], Z_axis[0], 0] + y_points = [0, X_axis[1], X_axis[1] + Z_axis[1], Z_axis[1], 0] + z_points = [0, X_axis[2], X_axis[2] + Z_axis[2], Z_axis[2], 0] + fig.add_trace( + go.Scatter3d( + x=x_points, + y=y_points, + z=z_points, + hoverinfo="skip", + mode="lines", + marker={"color": "black"}, + name="Cell", + ) + ) + boundarie1 = go.Scatter3d( + name="cell", + x=x_points, + y=y_points, + z=z_points, + hoverinfo="skip", + mode="lines", + marker={"color": "black"}, + ) + # Plane 2: X-Z-2 + x_points = [ + 0 + Y_axis[0], + X_axis[0] + Y_axis[0], + X_axis[0] + Z_axis[0] + Y_axis[0], + Z_axis[0] + Y_axis[0], + 0 + Y_axis[0], + ] + y_points = [ + 0 + Y_axis[1], + X_axis[1] + Y_axis[1], + X_axis[1] + Z_axis[1] + Y_axis[1], + Z_axis[1] + Y_axis[1], + 0 + Y_axis[1], + ] + z_points = [0, X_axis[2], X_axis[2] + Z_axis[2], Z_axis[2], 0] + fig.add_trace( + go.Scatter3d( + x=x_points, + y=y_points, + z=z_points, + hoverinfo="skip", + mode="lines", + marker={"color": "black"}, + showlegend=False, + ) + ) + boundarie2 = go.Scatter3d( + name="cell", + x=x_points, + y=y_points, + z=z_points, + hoverinfo="skip", + mode="lines", + marker={"color": "black"}, + showlegend=False, + ) + + # Plane 3: X-Y-1 + x_points = [0, X_axis[0], X_axis[0] + Y_axis[0], Y_axis[0], 0] + y_points = [0, X_axis[1], X_axis[1] + Y_axis[1], Y_axis[1], 0] + z_points = [0, X_axis[2], X_axis[2] + Y_axis[2], Y_axis[2], 0] + fig.add_trace( + go.Scatter3d( + x=x_points, + y=y_points, + z=z_points, + hoverinfo="skip", + mode="lines", + marker={"color": "black"}, + showlegend=False, + ) + ) + boundarie3 = go.Scatter3d( + name="cell", + x=x_points, + y=y_points, + z=z_points, + hoverinfo="skip", + mode="lines", + marker={"color": "black"}, + showlegend=False, + ) + # Plane 4: X-Y-2 + x_points = [0, X_axis[0], X_axis[0] + Y_axis[0], Y_axis[0], 0] + y_points = [0, X_axis[1], X_axis[1] + Y_axis[1], Y_axis[1], 0] + z_points = [ + 0 + Z_axis[2], + X_axis[2] + Z_axis[2], + X_axis[2] + Y_axis[2] + Z_axis[2], + Y_axis[2] + Z_axis[2], + 0 + Z_axis[2], + ] + fig.add_trace( + go.Scatter3d( + x=x_points, + y=y_points, + z=z_points, + hoverinfo="skip", + mode="lines", + marker={"color": "black"}, + showlegend=False, + ) + ) + boundarie4 = go.Scatter3d( + name="cell", + x=x_points, + y=y_points, + z=z_points, + hoverinfo="skip", + mode="lines", + marker={"color": "black"}, + showlegend=False, + ) boundaries = [boundarie1, boundarie2, boundarie3, boundarie4] fig.update_scenes(removeHoverLines) fig.add_trace(atoms_fig) - - border_style = "upload-success" # ValueError or File not sup. - exception for not supported formats (not yet filtered by upload-component) @@ -514,17 +653,26 @@ def upload_callback(status): # <------- NEW: du.UploadStatus except ase.io.formats.UnknownFileTypeError: r_atoms, UPDATE_TEXT, UP_STORE, table_rows, border_style = upload_exception() - return UPDATE_TEXT, UP_STORE, LIMIT_EXCEEDED, table_rows, go.Figure(fig), border_style, boundaries -# END DASH UPLOADER + return ( + UPDATE_TEXT, + UP_STORE, + LIMIT_EXCEEDED, + table_rows, + go.Figure(fig), + border_style, + boundaries, + ) +# END DASH UPLOADER + # CALLBACK TO ACTIVATE RUN-MALA-button @app.callback( Output("run-mala", "disabled", allow_duplicate=True), Input("model-choice", "value"), Input("model-temp", "value"), - prevent_initial_call=True + prevent_initial_call=True, ) def activate_runMALA_button(model, temp): if model is not None and temp is not None: @@ -544,16 +692,24 @@ def activate_runMALA_button(model, temp): Input("UP_STORE", "data"), Input("edit-input", "n_clicks"), Input("page_state", "data"), - Input("df_store", "data") - ], prevent_initial_call=True + Input("df_store", "data"), + ], + prevent_initial_call=True, ) def open_UP_MODAL(upload, edit_input, page_state, data): - if (dash.callback_context.triggered_id == "page_state" and page_state == "plotting") or dash.callback_context.triggered_id == "df_store": + if ( + dash.callback_context.triggered_id == "page_state" and page_state == "plotting" + ) or dash.callback_context.triggered_id == "df_store": return False - elif (dash.callback_context.triggered_id == "UP_STORE" or dash.callback_context.triggered_id == "edit-input") and upload is not None: + elif ( + dash.callback_context.triggered_id == "UP_STORE" + or dash.callback_context.triggered_id == "edit-input" + ) and upload is not None: return True else: return False + + # END OF CB @@ -563,7 +719,7 @@ def open_UP_MODAL(upload, edit_input, page_state, data): Output("model-temp", "min"), Output("model-temp", "max"), Input("model-choice", "value"), - prevent_initial_call=True + prevent_initial_call=True, ) def init_temp_choice(model_choice): if model_choice is None: @@ -581,7 +737,6 @@ def init_temp_choice(model_choice): return int(temp), True, None, None - # UPDATE DF @@ -594,13 +749,15 @@ def init_temp_choice(model_choice): # !! THIS IS RUNNING MALA INFERENCE !! # AND "PARSING" DATA FOR CONTINUED USE + @app.callback( Output("df_store", "data"), Input("run-mala", "n_clicks"), State("model-choice", "value"), State("model-temp", "value"), - State('UP_STORE', 'data'), - prevent_initial_call=True) + State("UP_STORE", "data"), + prevent_initial_call=True, +) def updateDF(trig, model_choice, temp_choice, upload): """ Input @@ -624,52 +781,77 @@ def updateDF(trig, model_choice, temp_choice, upload): if upload is None: raise PreventUpdate - - model_and_temp = {'name': model_choice, 'temperature': float(temp_choice)} + model_and_temp = {"name": model_choice, "temperature": float(temp_choice)} # ASE.reading to receive ATOMS-objs, to pass to MALA-inference - # no ValueError Exception needed, bc this is done directly on upload - read_atoms = ase.Atoms.fromdict (upload["ATOMS"]) - - + # no ValueError Exception needed, bc this is done directly on upload + read_atoms = ase.Atoms.fromdict(upload["ATOMS"]) # (a) GET DATA FROM MALA (/ inference script) - print("Running MALA-Inference. Passing: ", read_atoms, " and model-choice: ", model_and_temp) + print( + "Running MALA-Inference. Passing: ", + read_atoms, + " and model-choice: ", + model_and_temp, + ) mala_data = run_mala_prediction(read_atoms, model_and_temp) # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) - density = mala_data['density'] + density = mala_data["density"] coord_arr = np.column_stack( - list(map(np.ravel, np.meshgrid(*map(np.arange, density.shape), indexing="ij"))) + [density.ravel()]) - data0 = pd.DataFrame(coord_arr, columns=['x', 'y', 'z', 'val']) # untransformed Dataset + list(map(np.ravel, np.meshgrid(*map(np.arange, density.shape), indexing="ij"))) + + [density.ravel()] + ) + data0 = pd.DataFrame( + coord_arr, columns=["x", "y", "z", "val"] + ) # untransformed Dataset atoms = [[], [], [], [], []] - x_axis = [mala_data["grid_dimensions"][0], mala_data["voxel"][0][0], - mala_data["voxel"][0][1], mala_data["voxel"][0][2]] - y_axis = [mala_data["grid_dimensions"][1], mala_data["voxel"][1][0], - mala_data["voxel"][1][1], mala_data["voxel"][1][2]] - z_axis = [mala_data["grid_dimensions"][2], mala_data["voxel"][2][0], - mala_data["voxel"][2][1], mala_data["voxel"][2][2]] + x_axis = [ + mala_data["grid_dimensions"][0], + mala_data["voxel"][0][0], + mala_data["voxel"][0][1], + mala_data["voxel"][0][2], + ] + y_axis = [ + mala_data["grid_dimensions"][1], + mala_data["voxel"][1][0], + mala_data["voxel"][1][1], + mala_data["voxel"][1][2], + ] + z_axis = [ + mala_data["grid_dimensions"][2], + mala_data["voxel"][2][0], + mala_data["voxel"][2][1], + mala_data["voxel"][2][2], + ] # READING ATOMPOSITIONS for i in range(0, len(read_atoms)): atoms[0].append(read_atoms[i].symbol) atoms[1].append(read_atoms[i].charge) - atoms[2].append(read_atoms.get_positions()[i,0]) - atoms[3].append(read_atoms.get_positions()[i,1]) - atoms[4].append(read_atoms.get_positions()[i,2]) + atoms[2].append(read_atoms.get_positions()[i, 0]) + atoms[3].append(read_atoms.get_positions()[i, 1]) + atoms[4].append(read_atoms.get_positions()[i, 2]) atoms_data = pd.DataFrame( - data={'x': atoms[2], 'y': atoms[3], 'z': atoms[4], 'ordinal': atoms[0], 'charge': atoms[1]}) + data={ + "x": atoms[2], + "y": atoms[3], + "z": atoms[4], + "ordinal": atoms[0], + "charge": atoms[1], + } + ) # SCALING AND SHEARING SCATTER DF # (b) SCALING to right voxel-size # need to bring atompositions and density-voxels to the same scaling - data0['x'] *= x_axis[1] - data0['y'] *= y_axis[2] - data0['z'] *= z_axis[3] + data0["x"] *= x_axis[1] + data0["y"] *= y_axis[2] + data0["z"] *= z_axis[3] data_sc = data0.copy() # SHEARING für scatter_3d - linearcombination @@ -682,7 +864,7 @@ def updateDF(trig, model_choice, temp_choice, upload): data_sc.z += y_axis[3] * (data0.y / y_axis[2]) data_sc.z += x_axis[3] * (data0.x / x_axis[1]) - ''' + """ Importing Data Parameters imported from: (a) inference script: @@ -702,14 +884,19 @@ def updateDF(trig, model_choice, temp_choice, upload): - so far only doing that with a linear combination for dataframe in scatter_3d format - need to to this for volume too --> good way would be a matrix multiplication of some sort - ''' + """ # _______________________________________________________________________________________ - df_store = {'MALA_DF': {'default': data0.to_dict("records"), 'scatter': data_sc.to_dict("records")}, - 'MALA_DATA': mala_data, - 'INPUT_DF': atoms_data.to_dict("records"), - 'SCALE': {'x_axis': x_axis, 'y_axis': y_axis, 'z_axis': z_axis}} + df_store = { + "MALA_DF": { + "default": data0.to_dict("records"), + "scatter": data_sc.to_dict("records"), + }, + "MALA_DATA": mala_data, + "INPUT_DF": atoms_data.to_dict("records"), + "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, + } return df_store @@ -718,22 +905,22 @@ def updateDF(trig, model_choice, temp_choice, upload): @app.callback( Output("sc_settings", "data"), Output("sc-outline", "value"), - Input('sc-size', 'value'), + Input("sc-size", "value"), Input("sc-outline", "value"), Input("sc-atoms", "value"), Input("sc-opac", "value"), State("sc_settings", "data"), - Input("cell-boundaries", "value") + Input("cell-boundaries", "value"), ) def update_settings_store(size, outline, atoms, opac, saved, cell): if saved is None: # default settings settings = { - "size": 10, # particle size - "opac": 1, # particle opacity - "outline": dict(width=1, color='DarkSlateGrey'), # particle outline + "size": 10, # particle size + "opac": 1, # particle opacity + "outline": dict(width=1, color="DarkSlateGrey"), # particle outline "atoms": True, - "cell": 5 # cell boundaries (color) + "cell": 5, # cell boundaries (color) } else: @@ -746,13 +933,13 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): settings["opac"] = opac if opac < 1: outline = False - settings["outline"] = dict(width=0, color='DarkSlateGrey') + settings["outline"] = dict(width=0, color="DarkSlateGrey") elif dash.callback_context.triggered_id == "sc-outline": # Define outline settings if outline: - settings["outline"] = dict(width=1, color='DarkSlateGrey') + settings["outline"] = dict(width=1, color="DarkSlateGrey") else: - settings["outline"] = dict(width=0, color='DarkSlateGrey') + settings["outline"] = dict(width=0, color="DarkSlateGrey") elif dash.callback_context.triggered_id == "sc-atoms": settings["atoms"] = atoms elif dash.callback_context.triggered_id == "cell-boundaries": @@ -769,19 +956,15 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): @app.callback( [ - Output("range-slider-cs-x", "min"), Output("range-slider-cs-x", "max"), Output("range-slider-cs-x", "step"), - Output("range-slider-cs-y", "min"), Output("range-slider-cs-y", "max"), Output("range-slider-cs-y", "step"), - Output("range-slider-cs-z", "min"), Output("range-slider-cs-z", "max"), Output("range-slider-cs-z", "step"), - Output("range-slider-dense", "min"), Output("range-slider-dense", "max"), Output("range-slider-dense", "step"), @@ -794,23 +977,34 @@ def update_tools(data): if data is None: # in case of reset: raise PreventUpdate else: - df = pd.DataFrame(data['MALA_DF']['scatter']) + df = pd.DataFrame(data["MALA_DF"]["scatter"]) + + return ( + 0, + len(np.unique(df["x"])) - 1, + 1, + 0, + len(np.unique(df["y"])) - 1, + 1, + 0, + len(np.unique(df["z"])) - 1, + 1, + 0, + len(np.unique(df["val"])) - 1, + 1, + ) - return 0, len(np.unique(df['x']))-1, 1, \ - 0, len(np.unique(df['y']))-1, 1, \ - 0, len(np.unique(df['z']))-1, 1, \ - 0, len(np.unique(df['val']))-1, 1 # TODO: maybe use popover instead of tooltip # Updating slider-range indicators X @app.callback( Output("x-lower-bound", "children"), Output("x-higher-bound", "children"), - Output("x-lower-bound", "trigger"), # unused - doesn't seem to be editable on CB + Output("x-lower-bound", "trigger"), # unused - doesn't seem to be editable on CB Input("range-slider-cs-x", "value"), Input("range-slider-cs-x", "disabled"), - State("df_store", "data") - ,State("x-lower-bound", "trigger") # unused - needed for see above + State("df_store", "data"), + State("x-lower-bound", "trigger"), # unused - needed for see above ) def update_slider_bound_indicators_X(value, disabled, data, trigger): if data is None: # in case of reset: @@ -822,7 +1016,7 @@ def update_slider_bound_indicators_X(value, disabled, data, trigger): else: trigger = "hover" - dfX = pd.DataFrame(data['MALA_DF']['scatter'])['x'] + dfX = pd.DataFrame(data["MALA_DF"]["scatter"])["x"] if value is None: lower = round(min(dfX), ndigits=5) @@ -841,8 +1035,8 @@ def update_slider_bound_indicators_X(value, disabled, data, trigger): Output("y-lower-bound", "trigger"), Input("range-slider-cs-y", "value"), Input("range-slider-cs-y", "disabled"), - State("df_store", "data") - ,State("y-lower-bound", "trigger") + State("df_store", "data"), + State("y-lower-bound", "trigger"), ) def update_slider_bound_indicators_Y(value, disabled, data, trigger): if data is None: # in case of reset: @@ -854,7 +1048,7 @@ def update_slider_bound_indicators_Y(value, disabled, data, trigger): else: trigger = "hover" - dfY = pd.DataFrame(data['MALA_DF']['scatter'])['y'] + dfY = pd.DataFrame(data["MALA_DF"]["scatter"])["y"] if value is None: lower = round(min(dfY), ndigits=5) @@ -873,8 +1067,8 @@ def update_slider_bound_indicators_Y(value, disabled, data, trigger): Output("z-lower-bound", "trigger"), Input("range-slider-cs-z", "value"), Input("range-slider-cs-z", "disabled"), - State("df_store", "data") - ,State("z-lower-bound", "trigger") + State("df_store", "data"), + State("z-lower-bound", "trigger"), ) def update_slider_bound_indicators_Z(value, disabled, data, trigger): if data is None: # in case of reset: @@ -886,7 +1080,7 @@ def update_slider_bound_indicators_Z(value, disabled, data, trigger): else: trigger = "hover" - dfZ = pd.DataFrame(data['MALA_DF']['scatter'])['z'] + dfZ = pd.DataFrame(data["MALA_DF"]["scatter"])["z"] if value is None: lower = round(min(dfZ), ndigits=5) @@ -905,8 +1099,8 @@ def update_slider_bound_indicators_Z(value, disabled, data, trigger): Output("dense-lower-bound", "trigger"), Input("range-slider-dense", "value"), Input("range-slider-dense", "disabled"), - State("df_store", "data") - ,State("dense-lower-bound", "trigger") + State("df_store", "data"), + State("dense-lower-bound", "trigger"), ) def update_slider_bound_indicators_density(value, disabled, data, trigger): if data is None: # in case of reset: @@ -918,7 +1112,7 @@ def update_slider_bound_indicators_density(value, disabled, data, trigger): else: trigger = "hover" - dfDense = pd.DataFrame(data['MALA_DF']['scatter'])['val'] + dfDense = pd.DataFrame(data["MALA_DF"]["scatter"])["val"] if value is None: lower = round(min(dfDense), ndigits=5) @@ -930,15 +1124,16 @@ def update_slider_bound_indicators_density(value, disabled, data, trigger): return lower, higher, trigger - # LAYOUT CALLBACKS # UPDATING CONTENT-CELL 0 + @app.callback( Output("mc0", "children"), Input("page_state", "data"), State("df_store", "data"), - prevent_initial_call=True) + prevent_initial_call=True, +) def updateMC0(state, data): if data is None or state == "landing": return main.landing @@ -947,31 +1142,39 @@ def updateMC0(state, data): return main.plot -''' +""" # cam-position buttons have to stay as parameters, so they trigger an update. cam_store can't be an input or else it triggers an update everytime the cam is moved -''' +""" + @app.callback( Output("scatter-plot", "figure", allow_duplicate=True), [ - # Settings Input("sc_settings", "data"), Input("default-cam", "n_clicks"), Input("x-y-cam", "n_clicks"), Input("x-z-cam", "n_clicks"), Input("y-z-cam", "n_clicks"), - State("cam_store", "data"), Input("df_store", "data"), State("scatter-plot", "figure"), - State("BOUNDARIES_STORE", "data") + State("BOUNDARIES_STORE", "data"), ], - prevent_initial_call = 'initial_duplicate', + prevent_initial_call="initial_duplicate", ) def updatePlot( - settings, cam_default, cam_xy, cam_xz, cam_yz, stored_cam_settings, f_data, fig, boundaries_fig): + settings, + cam_default, + cam_xy, + cam_xz, + cam_yz, + stored_cam_settings, + f_data, + fig, + boundaries_fig, +): # TODO: make this function more efficient patched_fig = Patch() @@ -980,60 +1183,81 @@ def updatePlot( if f_data is None: raise PreventUpdate - df = pd.DataFrame(f_data['MALA_DF']['scatter']) - # sheared coordinates + df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) + # sheared coordinates # atoms-Dataframe also taken from f_data - atoms = pd.DataFrame(f_data['INPUT_DF']) + atoms = pd.DataFrame(f_data["INPUT_DF"]) no_of_atoms = len(atoms) # Dataframes are ready now - fig_bound=boundaries_fig + fig_bound = boundaries_fig new_cam = stored_cam_settings - - # INIT PLOT - if dash.callback_context.triggered[0]['prop_id'] == ".": - # Our main figure = scatter plot + if dash.callback_context.triggered[0]["prop_id"] == ".": + # Our main figure = scatter plot patched_fig = px.scatter_3d( - df, x="x", y="y", z="z", + df, + x="x", + y="y", + z="z", color="val", - hover_data=['val'], + hover_data=["val"], color_continuous_scale=px.colors.sequential.Inferno_r, - range_color=[min(df['val']), max(df['val'])], + range_color=[min(df["val"]), max(df["val"])], + ) + patched_fig.update_layout( + margin=dict(l=0, r=0, b=0, t=0), + paper_bgcolor="#f8f9fa", + showlegend=False, + modebar_remove=["zoom", "resetcameradefault", "resetcameralastsave"], + template=templ1, ) - patched_fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), paper_bgcolor="#f8f9fa", showlegend=False, - modebar_remove=["zoom", "resetcameradefault", "resetcameralastsave"], template=templ1) - patched_fig.update_coloraxes(colorbar={'thickness': 10, 'title': '', 'len': 0.9}) - patched_fig.update_traces(patch={'marker':{'size': settings['size'], 'line': settings['outline']}}) + patched_fig.update_coloraxes( + colorbar={"thickness": 10, "title": "", "len": 0.9} + ) + patched_fig.update_traces( + patch={"marker": {"size": settings["size"], "line": settings["outline"]}} + ) # adding helper-figure to keep camera-zoom the same, regardless of data(-slicing)-changes # equals the cell boundaries, but has slight offset to the main plot (due to not voxels, but ertices being scatter plotted) for i in fig_bound: - patched_fig.add_trace(i) - patched_fig.update_traces(patch={'line': {'width': settings['cell']}}, selector=dict(name="cell")) + patched_fig.add_trace(i) + patched_fig.update_traces( + patch={"line": {"width": settings["cell"]}}, selector=dict(name="cell") + ) patched_fig.update_scenes(removeHoverLines) atom_colors = [] for i in range(0, int(no_of_atoms)): atom_colors.append("green") - patched_fig.add_trace(go.Scatter3d(name="Atoms", x=atoms['x'], y=atoms['y'], z=atoms['z'], mode='markers', - marker=dict(size=10, color=atom_colors, line=dict(width=1, color='DarkSlateGrey')))) - - + patched_fig.add_trace( + go.Scatter3d( + name="Atoms", + x=atoms["x"], + y=atoms["y"], + z=atoms["z"], + mode="markers", + marker=dict( + size=10, + color=atom_colors, + line=dict(width=1, color="DarkSlateGrey"), + ), + ) + ) # SETTINGS elif dash.callback_context.triggered_id == "sc_settings": - - patched_fig['data'][0]['marker']['line'] = settings["outline"] - patched_fig['data'][0]['marker']['size'] = settings["size"] - patched_fig['data'][0]['marker']['opacity'] = settings["opac"] - for i in [1,2,3,4]: - patched_fig['data'][i]['line']['width'] = settings["cell"] - patched_fig['data'][5]['visible'] = settings["atoms"] + patched_fig["data"][0]["marker"]["line"] = settings["outline"] + patched_fig["data"][0]["marker"]["size"] = settings["size"] + patched_fig["data"][0]["marker"]["opacity"] = settings["opac"] + for i in [1, 2, 3, 4]: + patched_fig["data"][i]["line"]["width"] = settings["cell"] + patched_fig["data"][5]["visible"] = settings["atoms"] # CAMERA @@ -1042,28 +1266,29 @@ def updatePlot( new_cam = dict( up=dict(x=0, y=0, z=1), center=dict(x=0, y=0, z=0), - eye=dict(x=1.5, y=1.5, z=1.5) + eye=dict(x=1.5, y=1.5, z=1.5), ) elif dash.callback_context.triggered_id == "x-y-cam": new_cam = dict( up=dict(x=0, y=0, z=1), center=dict(x=0, y=0, z=0), - eye=dict(x=0, y=0, z=3.00) + eye=dict(x=0, y=0, z=3.00), ) elif dash.callback_context.triggered_id == "x-z-cam": new_cam = dict( up=dict(x=0, y=0, z=1), center=dict(x=0, y=0, z=0), - eye=dict(x=0, y=3.00, z=0) + eye=dict(x=0, y=3.00, z=0), ) elif dash.callback_context.triggered_id == "y-z-cam": new_cam = dict( up=dict(x=0, y=0, z=1), center=dict(x=0, y=0, z=0), - eye=dict(x=3.00, y=0, z=0)) - patched_fig['layout']['scene']['camera']= new_cam + eye=dict(x=3.00, y=0, z=0), + ) + patched_fig["layout"]["scene"]["camera"] = new_cam - ''' + """ INIT PLOT Create a Figure that overwrites the default figure (a single blue dot) This is only run on the initial call of this callback (id ".") @@ -1083,24 +1308,24 @@ def updatePlot( OR - if no button has been clicked - to the most recently stored manually adjusted camera position - ''' - + """ return patched_fig -''' maybe interesting: animations on plot change: +""" maybe interesting: animations on plot change: https://plotly.com/python-api-reference/generated/plotly.graph_objects.Figure.html "transition Sets transition options used during Plotly.react updates." -''' +""" + # TODO optimize by using relayout to update camera instead of cam_store (or smth else entirely) @app.callback( Output("scatter-plot", "figure"), - # Tools + # Tools Input("range-slider-dense", "value"), Input("active-dense", "active"), Input("range-slider-cs-x", "value"), @@ -1109,115 +1334,147 @@ def updatePlot( Input("sc-active-y", "active"), Input("range-slider-cs-z", "value"), Input("sc-active-z", "active"), - # Data + # Data State("df_store", "data"), State("cam_store", "data"), prevent_initial_call=True, - ) -def slicePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, slider_range_cs_y, cs_y_inactive, - slider_range_cs_z, cs_z_inactive, f_data, cam): +) +def slicePlot( + slider_range, + dense_inactive, + slider_range_cs_x, + cs_x_inactive, + slider_range_cs_y, + cs_y_inactive, + slider_range_cs_z, + cs_z_inactive, + f_data, + cam, +): if f_data is None: raise PreventUpdate - df = pd.DataFrame(f_data['MALA_DF']['scatter']) - dfu = df.copy() # this is a subset of df after one if-case is run. For every if-case, we need the subset+the original + df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) + dfu = ( + df.copy() + ) # this is a subset of df after one if-case is run. For every if-case, we need the subset+the original # TOOLS # filter-by-density if slider_range is not None and dense_inactive: # Any slider Input there? Do: low, high = slider_range - mask = (dfu['val'] >= np.unique(df['val'])[low]) & (dfu['val'] <= np.unique(df['val'])[high]) + mask = (dfu["val"] >= np.unique(df["val"])[low]) & ( + dfu["val"] <= np.unique(df["val"])[high] + ) dfu = dfu[mask] # slice X if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: low, high = slider_range_cs_x - mask = (dfu['x'] >= np.unique(df['x'])[low]) & (dfu['x'] <= np.unique(df['x'])[high]) + mask = (dfu["x"] >= np.unique(df["x"])[low]) & ( + dfu["x"] <= np.unique(df["x"])[high] + ) dfu = dfu[mask] # slice Y if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: low, high = slider_range_cs_y - mask = (dfu['y'] >= np.unique(df['y'])[low]) & (dfu['y'] <= np.unique(df['y'])[high]) + mask = (dfu["y"] >= np.unique(df["y"])[low]) & ( + dfu["y"] <= np.unique(df["y"])[high] + ) dfu = dfu[mask] # slice Z if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: low, high = slider_range_cs_z - mask = (dfu['z'] >= np.unique(df['z'])[low]) & (dfu['z'] <= np.unique(df['z'])[high]) + mask = (dfu["z"] >= np.unique(df["z"])[low]) & ( + dfu["z"] <= np.unique(df["z"])[high] + ) dfu = dfu[mask] patched_fig = Patch() - patched_fig['data'][0]['x'] = dfu['x'] - patched_fig['data'][0]['y'] = dfu['y'] - patched_fig['data'][0]['z'] = dfu['z'] - patched_fig['data'][0]['marker']['color'] = dfu['val'] + patched_fig["data"][0]["x"] = dfu["x"] + patched_fig["data"][0]["y"] = dfu["y"] + patched_fig["data"][0]["z"] = dfu["z"] + patched_fig["data"][0]["marker"]["color"] = dfu["val"] # sadly the patch overwrites our cam positioning, which is why we have to re-patch it everytime - patched_fig['layout']['scene']['camera'] = cam + patched_fig["layout"]["scene"]["camera"] = cam return patched_fig - - @app.callback( Output("orientation", "figure"), Input("cam_store", "data"), - prevent_initial_call=True + prevent_initial_call=True, ) def updateOrientation(saved): - eye = saved['eye'] + eye = saved["eye"] # TODO make zoom-level static # Patching is definetly slower here! Tested! fig_upd = main.orient_fig - fig_upd.update_scenes(camera={'eye': eye}) + fig_upd.update_scenes(camera={"eye": eye}) return fig_upd + # TODO this can be optimized by patching @app.callback( Output("dos-plot", "figure"), Output("bandEn", "children"), Output("totalEn", "children"), Output("fermiEn", "children"), - [Input("df_store", "data"), - Input("page_state", "data")], - prevent_initial_call=True + [Input("df_store", "data"), Input("page_state", "data")], + prevent_initial_call=True, ) def update_bot_canv(f_data, state): - if state == "landing": raise PreventUpdate if f_data is not None: # PLOT data - dOs = f_data['MALA_DATA']['density_of_states'] + dOs = f_data["MALA_DATA"]["density_of_states"] df = pd.DataFrame(dOs) fig = go.Figure() fig.add_trace( - go.Scatter(x=df.index, y=df[0], name='densityOfstate', - line=dict(color='#f15e64', width=2, dash='dot'))) - fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), - modebar_remove=["zoom2d", "pan2d", "select2d", "lasso2d", "zoomIn2d", "zoomOut2d", - "autoScale2d", "resetScale2d"], paper_bgcolor='#f8f9fa', - plot_bgcolor='#f8f9fa', - xaxis={'gridcolor': '#D3D3D3', 'dtick': 1, 'linecolor': 'black'}, - yaxis={'gridcolor': '#D3D3D3', 'linecolor': 'black'} - ) + go.Scatter( + x=df.index, + y=df[0], + name="densityOfstate", + line=dict(color="#f15e64", width=2, dash="dot"), + ) + ) + fig.update_layout( + margin=dict(l=0, r=0, b=0, t=0), + modebar_remove=[ + "zoom2d", + "pan2d", + "select2d", + "lasso2d", + "zoomIn2d", + "zoomOut2d", + "autoScale2d", + "resetScale2d", + ], + paper_bgcolor="#f8f9fa", + plot_bgcolor="#f8f9fa", + xaxis={"gridcolor": "#D3D3D3", "dtick": 1, "linecolor": "black"}, + yaxis={"gridcolor": "#D3D3D3", "linecolor": "black"}, + ) # TABLE data # take the first - band_en = f_data['MALA_DATA']['band_energy'] - total_en = f_data['MALA_DATA']['total_energy'] - fermi_en = f_data['MALA_DATA']['fermi_energy'] + band_en = f_data["MALA_DATA"]["band_energy"] + total_en = f_data["MALA_DATA"]["total_energy"] + fermi_en = f_data["MALA_DATA"]["fermi_energy"] else: fig = px.scatter() - band_en = '-' - total_en = '-' - fermi_en = '-' + band_en = "-" + total_en = "-" + fermi_en = "-" return fig, band_en, total_en, fermi_en @@ -1227,16 +1484,21 @@ def update_bot_canv(f_data, state): # CALLBACKS FOR SIDEBAR + # Update settings sidebar @app.callback( Output("sz/isosurf-label", "children"), Output("opac-label", "style"), Output("sc-opac", "style"), Input("run-mala", "n_clicks"), - prevent_initial_call=True + prevent_initial_call=True, ) def updateSettings(run_mala): - return "Size", {'visibility': 'visible'}, {'visibility': 'visible', 'width': '5em', 'margin-left': '0.25em'} + return ( + "Size", + {"visibility": "visible"}, + {"visibility": "visible", "width": "5em", "margin-left": "0.25em"}, + ) @app.callback( # sidebar_r canvas (1/?) @@ -1244,7 +1506,7 @@ def updateSettings(run_mala): Input("page_state", "data"), Input("open-settings", "n_clicks"), [State("offcanvas-r-sc", "is_open")], - prevent_initial_call=True + prevent_initial_call=True, ) def toggle_settings_bar(page_state, n1, is_open): if dash.callback_context.triggered_id == "page_state" and page_state == "plotting": @@ -1258,13 +1520,23 @@ def toggle_settings_bar(page_state, n1, is_open): @app.callback( Output("open-settings", "style"), Input("page_state", "data"), - prevent_initial_call=True + prevent_initial_call=True, ) def toggle_settings_button(state): if state == "plotting": - return {'visibility': 'visible', 'margin-top': '40vh', 'position': 'absolute', 'right': '0'} + return { + "visibility": "visible", + "margin-top": "40vh", + "position": "absolute", + "right": "0", + } else: - return {'visibility': 'hidden', 'margin-top': '40vh', 'position': 'absolute', 'right': '0'} + return { + "visibility": "hidden", + "margin-top": "40vh", + "position": "absolute", + "right": "0", + } # toggle canvas @@ -1272,7 +1544,7 @@ def toggle_settings_button(state): Output("offcanvas-l", "is_open"), Input("open-upload-oc", "n_clicks"), [State("offcanvas-l", "is_open")], - prevent_initial_call=True + prevent_initial_call=True, ) def toggle_offcanvas_l(n1, is_open): if n1: @@ -1282,5 +1554,5 @@ def toggle_offcanvas_l(n1, is_open): # END OF CALLBACKS FOR SIDEBAR -if __name__ == '__main__': +if __name__ == "__main__": app.run_server(debug=True, host="0.0.0.0", port="8050") diff --git a/src/components/footer.py b/src/components/footer.py index 75a21e5..b8239e6 100644 --- a/src/components/footer.py +++ b/src/components/footer.py @@ -1,75 +1,181 @@ from dash import html, dcc import dash_bootstrap_components as dbc -''' +""" Everything to do with the bottom-side off-canvas, displaying a table of Energies and DoS-Plot -''' -''' +""" +""" Button for opening Footer / Bottom bar -''' -button = html.Div(dbc.Offcanvas([ - - dbc.Row( - dbc.Col(dbc.Button(html.P("Energy / Density of State", - style={"line-height": "0.65em", "font-size": "0.65em"}), - id="open-bot", style={ - "width": "10em", - "height": "1.2em", - "position": "absolute", - "left": "50%", - "-webkit-transform": "translateX(-50%)", - "transform": "translateX(-50%)", - 'bottom': '0.5em' - }, n_clicks=0), width=1)) - -], id="open-bot-canv", style={'height': 'min-content', - 'background-color': 'rgba(0, 0, 0, 0)', 'border': '0'}, - is_open=False, scrollable=True, backdrop=False, close_button=False, placement='bottom') +""" +button = html.Div( + dbc.Offcanvas( + [ + dbc.Row( + dbc.Col( + dbc.Button( + html.P( + "Energy / Density of State", + style={"line-height": "0.65em", "font-size": "0.65em"}, + ), + id="open-bot", + style={ + "width": "10em", + "height": "1.2em", + "position": "absolute", + "left": "50%", + "-webkit-transform": "translateX(-50%)", + "transform": "translateX(-50%)", + "bottom": "0.5em", + }, + n_clicks=0, + ), + width=1, + ) + ) + ], + id="open-bot-canv", + style={ + "height": "min-content", + "background-color": "rgba(0, 0, 0, 0)", + "border": "0", + }, + is_open=False, + scrollable=True, + backdrop=False, + close_button=False, + placement="bottom", + ) ) -''' +""" Energy Table -''' -row1 = html.Tr([html.Td("Band energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], - style={"font-weight": "bold"}) -row2 = html.Tr([html.Td(0, id="bandEn", style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) -row3 = html.Tr([html.Td('Total energy', style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], - style={"font-weight": "bold"}) -row4 = html.Tr([html.Td(0, id="totalEn", style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) -row5 = html.Tr([html.Td("Fermi energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], - style={"font-weight": "bold"}) +""" +row1 = html.Tr( + [ + html.Td( + "Band energy", + style={"text-align": "center", "padding": 3, "font-size": "0.85em"}, + ) + ], + style={"font-weight": "bold"}, +) +row2 = html.Tr( + [ + html.Td( + 0, + id="bandEn", + style={"text-align": "right", "padding": 5, "font-size": "0.85em"}, + ) + ] +) +row3 = html.Tr( + [ + html.Td( + "Total energy", + style={"text-align": "center", "padding": 3, "font-size": "0.85em"}, + ) + ], + style={"font-weight": "bold"}, +) +row4 = html.Tr( + [ + html.Td( + 0, + id="totalEn", + style={"text-align": "right", "padding": 5, "font-size": "0.85em"}, + ) + ] +) +row5 = html.Tr( + [ + html.Td( + "Fermi energy", + style={"text-align": "center", "padding": 3, "font-size": "0.85em"}, + ) + ], + style={"font-weight": "bold"}, +) row6 = html.Tr( - [html.Td("placeholder", id='fermiEn', style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) + [ + html.Td( + "placeholder", + id="fermiEn", + style={"text-align": "right", "padding": 5, "font-size": "0.85em"}, + ) + ] +) table_body = [html.Tbody([row1, row2, row3, row4, row5, row6])] -table = dbc.Table(table_body, bordered=True, striped=True, style={'padding': 0, 'margin': 0}) +table = dbc.Table( + table_body, bordered=True, striped=True, style={"padding": 0, "margin": 0} +) -''' +""" Structuring bottom bar content -''' -bar = dbc.Container([ - dbc.Row([ - dbc.Col(dbc.Card(dbc.CardBody(table)), width='auto'), - dbc.Col(dbc.Card(dbc.CardBody([ - html.H6('Density of State', style={'font-size': '0.85em', 'font-weight': 'bold'}), - dcc.Graph(id="dos-plot", style={'width': '20vh', 'height': '10vh', 'background': '#f8f9fa'}, config={'displaylogo': False}) - ])), width='auto', align='center'), - ], style={'height': 'min-content', 'padding': 0}, justify='center') - -]) +""" +bar = dbc.Container( + [ + dbc.Row( + [ + dbc.Col(dbc.Card(dbc.CardBody(table)), width="auto"), + dbc.Col( + dbc.Card( + dbc.CardBody( + [ + html.H6( + "Density of State", + style={ + "font-size": "0.85em", + "font-weight": "bold", + }, + ), + dcc.Graph( + id="dos-plot", + style={ + "width": "20vh", + "height": "10vh", + "background": "#f8f9fa", + }, + config={"displaylogo": False}, + ), + ] + ) + ), + width="auto", + align="center", + ), + ], + style={"height": "min-content", "padding": 0}, + justify="center", + ) + ] +) -''' +""" Inserting bottom bar content into Off-Canvas -''' -oc_bar = html.Div([dbc.Offcanvas(bar, id="offcanvas-bot", is_open=False, - style={'height': 'min-content', 'width': 'max-content', 'border-radius': '5px', - 'background-color': 'rgba(248, 249, 250, 1)', - 'left': '0', - 'right': '0', - 'margin': 'auto', - 'bottom': '0.5em', - 'box-shadow': 'rgba(0, 0, 0, 0.3) 0px 0px 16px -8px', - 'padding': -30 - }, - scrollable=True, backdrop=False, placement='bottom')]) \ No newline at end of file +""" +oc_bar = html.Div( + [ + dbc.Offcanvas( + bar, + id="offcanvas-bot", + is_open=False, + style={ + "height": "min-content", + "width": "max-content", + "border-radius": "5px", + "background-color": "rgba(248, 249, 250, 1)", + "left": "0", + "right": "0", + "margin": "auto", + "bottom": "0.5em", + "box-shadow": "rgba(0, 0, 0, 0.3) 0px 0px 16px -8px", + "padding": -30, + }, + scrollable=True, + backdrop=False, + placement="bottom", + ) + ] +) diff --git a/src/components/main.py b/src/components/main.py index 02136dd..037bdb9 100644 --- a/src/components/main.py +++ b/src/components/main.py @@ -1,212 +1,197 @@ from dash import html, dcc import dash_bootstrap_components as dbc import plotly.graph_objs as go +from src.components.tools import plot_tools + # for Plot - # Templates - # Scene-Template for Graph-Object (orientation) +# Templates +# Scene-Template for Graph-Object (orientation) orient_template = { - 'xaxis': { - 'showgrid': False, - 'showbackground': False, - 'linecolor': 'red', - 'linewidth': 0, - 'ticks': 'inside', - 'showticklabels': False, - 'visible': False, - 'title': 'x', - + "xaxis": { + "showgrid": False, + "showbackground": False, + "linecolor": "red", + "linewidth": 0, + "ticks": "inside", + "showticklabels": False, + "visible": False, + "title": "x", }, - 'yaxis': { - 'showgrid': False, - 'showbackground': False, - 'linecolor': 'green', - 'linewidth': 0, - 'ticks': '', - 'showticklabels': False, - 'visible': False, - 'title': 'y' + "yaxis": { + "showgrid": False, + "showbackground": False, + "linecolor": "green", + "linewidth": 0, + "ticks": "", + "showticklabels": False, + "visible": False, + "title": "y", }, - 'zaxis': { - 'showgrid': False, - 'showbackground': False, - 'linecolor': 'blue', - 'linewidth': 0, - 'ticks': '', - 'showticklabels': False, - 'visible': False, - 'title': 'z' + "zaxis": { + "showgrid": False, + "showbackground": False, + "linecolor": "blue", + "linewidth": 0, + "ticks": "", + "showticklabels": False, + "visible": False, + "title": "z", }, - 'bgcolor': '#f8f9fa', + "bgcolor": "#f8f9fa", } - # Properties for Plot layout +# Properties for Plot layout plot_layout = { - 'title': 'Plot', - 'height': '75vh', - 'width': '80vw', + "title": "Plot", + "height": "75vh", + "width": "80vw", } orientation_style = { - 'title': 'x-y-z', - 'height': '3em', - 'width': '3em', - 'background': '#f8f9fa', - 'position': 'fixed', - 'margin-top': '75vh', - 'margin-right': '0.5vw' + "title": "x-y-z", + "height": "3em", + "width": "3em", + "background": "#f8f9fa", + "position": "fixed", + "margin-top": "75vh", + "margin-right": "0.5vw", } - # Figs as prep for Plot +# Figs as prep for Plot # Default fig for the main plot - gets overwritten on initial plot update, after that it gets patched on update def_fig = go.Figure(go.Scatter3d(x=[1], y=[1], z=[1], showlegend=False)) -def_fig.update_scenes(xaxis_visible=False, yaxis_visible=False, zaxis_visible=False, xaxis_showgrid=False, - yaxis_showgrid=False, zaxis_showgrid=False) +def_fig.update_scenes( + xaxis_visible=False, + yaxis_visible=False, + zaxis_visible=False, + xaxis_showgrid=False, + yaxis_showgrid=False, + zaxis_showgrid=False, +) orient_fig = go.Figure() orient_fig.update_scenes(orient_template) -orient_fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), title=dict(text="test"), clickmode="none", dragmode=False) +orient_fig.update_layout( + margin=dict(l=0, r=0, b=0, t=0), + title=dict(text="test"), + clickmode="none", + dragmode=False, +) orient_fig.add_trace( - go.Scatter3d(x=[0, 1], y=[0, 0], z=[0, 0], marker={'color': 'red', 'size': 0}, line={'width': 6}, showlegend=False, - hoverinfo='skip')) -orient_fig.add_trace(go.Scatter3d(x=[0, 0], y=[0, 1], z=[0, 0], marker={'color': 'green', 'size': 0}, line={'width': 6}, - showlegend=False, hoverinfo='skip')) + go.Scatter3d( + x=[0, 1], + y=[0, 0], + z=[0, 0], + marker={"color": "red", "size": 0}, + line={"width": 6}, + showlegend=False, + hoverinfo="skip", + ) +) orient_fig.add_trace( - go.Scatter3d(x=[0, 0], y=[0, 0], z=[0, 1], marker={'color': 'blue', 'size': 0}, line={'width': 6}, showlegend=False, - hoverinfo='skip')) - - - # The actual Plot -''' + go.Scatter3d( + x=[0, 0], + y=[0, 1], + z=[0, 0], + marker={"color": "green", "size": 0}, + line={"width": 6}, + showlegend=False, + hoverinfo="skip", + ) +) +orient_fig.add_trace( + go.Scatter3d( + x=[0, 0], + y=[0, 0], + z=[0, 1], + marker={"color": "blue", "size": 0}, + line={"width": 6}, + showlegend=False, + hoverinfo="skip", + ) +) + +# The actual Plot +""" STORE Variable & Card for the main plot -''' +""" plot = [ dcc.Store(id="cam_store"), - - dbc.Card(dbc.CardBody( - [ - dbc.Row([ - dcc.Graph(id="orientation", responsive=True, figure=orient_fig, style=orientation_style, - config={'displayModeBar': False, 'displaylogo': False, 'showAxisDragHandles': True}), - - dcc.Graph(id="scatter-plot", responsive=True, figure=def_fig, style=plot_layout, - config={'displaylogo': False}), - ]), - - # Tools - dbc.Row([ - html.Hr(), - dbc.Button(html.P("Tools", style={"line-height": "0.65em", "font-size": "0.65em"}), - id="open-sc-tools", style={"width": "5em", "height": "1.2em"}, n_clicks=0) - ], justify="center", style={"text-align": "center"}), - - dbc.Row( - dbc.Collapse( - dbc.Card(dbc.CardBody( - [ - dbc.Row([ - # Buttons - dbc.Col( - dbc.ButtonGroup( - [ - dbc.Button('X', id='sc-active-x', active=False, outline=True, - color="danger", n_clicks=0), - dbc.Button('Y', id='sc-active-y', active=False, outline=True, - color="success", n_clicks=0), - dbc.Button('Z', id='sc-active-z', active=False, outline=True, - color="primary", n_clicks=0), - dbc.Button("Density", id='active-dense', active=False, outline=True, - color="dark", n_clicks=0) - ], - vertical=True, - ), width=1), - - # Sliders - dbc.Col([ - # TODO: Triggers need work - # TODO: rangesliders are only optimized with the example cell used in current models. Differently sheared planes will mess things up, as will cells with bigger datasets (minimum slice will grow/shrink) - dbc.Row([ - dbc.Col(dcc.RangeSlider(id='range-slider-cs-x', - disabled=True, - min=0, - max=1, - #step=None, - marks=None, - pushable=10, # the sheared plane needs a range of values to be able to slice down to approx. 1 layer - updatemode='drag')), - dbc.Col(html.Img(id="reset-cs-x", src="/assets/x.svg", n_clicks=0, - style={'width': '1.25em'}), width=1) - ], style={"margin-top": "7px"}), # X-Axis - dbc.Tooltip(id="x-lower-bound", target="range-slider-cs-x", trigger="hover focus", placement="left"), - dbc.Tooltip(id="x-higher-bound", target="range-slider-cs-x", trigger="hover focus", placement="right"), - - - dbc.Row([ - dbc.Col(dcc.RangeSlider( - id='range-slider-cs-y', - disabled=True, - pushable=0, - min=0, max=1, - marks=None, - updatemode='drag')), - dbc.Col(html.Img(id="reset-cs-y", src="/assets/x.svg", n_clicks=0, - style={'width': '1.25em'}), width=1) - ]), # Y-Axis - dbc.Tooltip(id="y-lower-bound", target="range-slider-cs-y", trigger="hover focus", placement="left"), - dbc.Tooltip(id="y-higher-bound", target="range-slider-cs-y", trigger="hover focus", placement="right"), - - dbc.Row([ - dbc.Col(dcc.RangeSlider( - id='range-slider-cs-z', - disabled=True, - pushable=0, - min=0, max=1, - marks=None, - updatemode='drag')), - dbc.Col(html.Img(id="reset-cs-z", src="/assets/x.svg", n_clicks=0, - style={'width': '1.25em'}), width=1) - - ]), # Z-Axis - dbc.Tooltip(id="z-lower-bound", target="range-slider-cs-z", trigger="hover focus", placement="left"), - dbc.Tooltip(id="z-higher-bound", target="range-slider-cs-z", trigger="hover focus", placement="right"), - - dbc.Row([ - - dbc.Col(dcc.RangeSlider( - id='range-slider-dense', - disabled=True, - pushable=True, - min=0, max=1, - marks=None, - updatemode='drag')), - dbc.Col(html.Img(id="reset-dense", src="/assets/x.svg", n_clicks=0, - style={'width': '1.25em', 'position': 'float'}), - width=1), - - ]), # Density - dbc.Tooltip(id="dense-lower-bound", target="range-slider-dense", trigger="hover focus", placement="left"), - dbc.Tooltip(id="dense-higher-bound", target="range-slider-dense", trigger="hover focus", placement="right"), - ], width=11), - ]), - ] - )), - id="sc-tools-collapse", - is_open=False), style={'margin-top': '1em'} - ) - ] - ), style={'background-color': 'rgba(248, 249, 250, 1)', 'width': 'min-content', - 'align-content': 'center', 'margin-top': '1.5rem'}), - + dbc.Card( + dbc.CardBody( + [ + dbc.Row( + [ + dcc.Graph( + id="orientation", + responsive=True, + figure=orient_fig, + style=orientation_style, + config={ + "displayModeBar": False, + "displaylogo": False, + "showAxisDragHandles": True, + }, + ), + dcc.Graph( + id="scatter-plot", + responsive=True, + figure=def_fig, + style=plot_layout, + config={"displaylogo": False}, + ), + ] + ), + # Button for plot-tools + dbc.Row( + [ + html.Hr(), + dbc.Button( + html.P( + "Tools", + style={"line-height": "0.65em", "font-size": "0.65em"}, + ), + id="open-sc-tools", + style={"width": "5em", "height": "1.2em"}, + n_clicks=0, + ), + ], + justify="center", + style={"text-align": "center"}, + ), + # Collapsable containing 4 Rangesliders + dbc.Row(plot_tools, style={"margin-top": "1em"}), + ] + ), + style={ + "background-color": "rgba(248, 249, 250, 1)", + "width": "min-content", + "align-content": "center", + "margin-top": "1.5rem", + }, + ), ] - -''' +""" Content for landing-page -''' -landing = html.Div([ - html.Div([html.H1([' '.join('Welcome')], className='greetings'), - html.H1([' '.join('To')], className='greetings'), - html.Img(src="./assets/logos/crop_mala_horizontal_white.png", style={'width': '30%', 'display': 'block', 'margin-left': 'auto', 'margin-right': 'auto'}) - ]), - -], style={'width': 'content-min', 'margin-top': '20vh'}) - +""" +landing = html.Div( + [ + html.Div( + [ + html.H1([" ".join("Welcome")], className="greetings"), + html.H1([" ".join("To")], className="greetings"), + html.Img( + src="./assets/logos/crop_mala_horizontal_white.png", + style={ + "width": "30%", + "display": "block", + "margin-left": "auto", + "margin-right": "auto", + }, + ), + ] + ), + ], + style={"width": "content-min", "margin-top": "20vh"}, +) diff --git a/src/components/settings.py b/src/components/settings.py index b104c29..f89f9cf 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -1,61 +1,134 @@ from dash import html, dcc import dash_bootstrap_components as dbc -''' +""" Button for opening settings sidebar -''' -button = dbc.Button("<", id="open-settings", style={'visibility': 'hidden', 'margin-top': '40vh', - 'position': 'absolute', 'right': '0'}) +""" +button = dbc.Button( + "<", + id="open-settings", + style={ + "visibility": "hidden", + "margin-top": "40vh", + "position": "absolute", + "right": "0", + }, +) -''' +""" Structure/Layout of the Settings sidebar -''' +""" sidebar = html.Div( [ - html.H5("Settings"), - dbc.Card(dbc.CardBody( - [ - - html.H6("Camera", style={"font-size": "0.95em"}), - dbc.ButtonGroup( + html.H5("Settings"), + dbc.Card( + dbc.CardBody( [ - dbc.Button('Def.', id='default-cam', n_clicks=0, style={"font-size": "0.85em"}), - dbc.Button('X-Y', id='x-y-cam', n_clicks=0, style={"font-size": "0.85em"}), - dbc.Button('X-Z', id='x-z-cam', n_clicks=0, style={"font-size": "0.85em"}), - dbc.Button('Y-Z', id='y-z-cam', n_clicks=0, style={"font-size": "0.85em"}) - ], vertical=True, size="sm", - ), - html.Hr(), - - dbc.Checkbox(label='Outline', value=True, id='sc-outline', - style={'text-align': 'left', "font-size": "0.85em"}), - dbc.Checkbox(label='Atoms', value=True, id='sc-atoms', style={'text-align': 'left', "font-size": "0.85em"}), - dbc.Checkbox(label='Cell', value=True, id='cell-boundaries', style={'text-align': 'left', "font-size": "0.85em"}), - - html.Hr(), - - html.H6("", id="sz/isosurf-label", style={"font-size": "0.95em"}), - html.Div(dcc.Slider(4, 16, 2, value=10, id='sc-size', vertical=True, verticalHeight=150), - style={'margin-left': '1.2em'}), + html.H6("Camera", style={"font-size": "0.95em"}), + dbc.ButtonGroup( + [ + dbc.Button( + "Def.", + id="default-cam", + n_clicks=0, + style={"font-size": "0.85em"}, + ), + dbc.Button( + "X-Y", + id="x-y-cam", + n_clicks=0, + style={"font-size": "0.85em"}, + ), + dbc.Button( + "X-Z", + id="x-z-cam", + n_clicks=0, + style={"font-size": "0.85em"}, + ), + dbc.Button( + "Y-Z", + id="y-z-cam", + n_clicks=0, + style={"font-size": "0.85em"}, + ), + ], + vertical=True, + size="sm", + ), + html.Hr(), + dbc.Checkbox( + label="Outline", + value=True, + id="sc-outline", + style={"text-align": "left", "font-size": "0.85em"}, + ), + dbc.Checkbox( + label="Atoms", + value=True, + id="sc-atoms", + style={"text-align": "left", "font-size": "0.85em"}, + ), + dbc.Checkbox( + label="Cell", + value=True, + id="cell-boundaries", + style={"text-align": "left", "font-size": "0.85em"}, + ), + html.Hr(), + html.H6("", id="sz/isosurf-label", style={"font-size": "0.95em"}), + html.Div( + dcc.Slider( + 4, + 16, + 2, + value=10, + id="sc-size", + vertical=True, + verticalHeight=150, + ), + style={"margin-left": "1.2em"}, + ), + html.Hr(), + html.H6("Opacity", id="opac-label", style={"font-size": "0.95em"}), + dbc.Input( + type="number", + min=0.1, + max=1, + step=0.1, + id="sc-opac", + placeholder="0.1 - 1", + style={"width": "7em", "margin-left": "1.5rem"}, + size="sm", + ), + ] + ) + ), + ], + style={"text-align": "center"}, +) - html.Hr(), - html.H6("Opacity", id="opac-label", style={"font-size": "0.95em"}), - dbc.Input(type="number", min=0.1, max=1, step=0.1, id="sc-opac", placeholder="0.1 - 1", - style={"width": "7em", 'margin-left': '1.5rem'}, size="sm"), - - ] - ))], style={'text-align': 'center'}) - - -''' +""" Inserting sidebar into Off-Canvas -''' -oc_sidebar = html.Div([ - dbc.Offcanvas(sidebar, id="offcanvas-r-sc", is_open=False, - style={'width': '9rem', 'height': 'min-content', - 'margin-top': '3em', - 'margin-right': '0', 'border-top-left-radius': '5px', 'border-bottom-left-radius': '5px', - 'box-shadow': 'rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px', }, - scrollable=True, backdrop=False, placement='end'), -]) \ No newline at end of file +""" +oc_sidebar = html.Div( + [ + dbc.Offcanvas( + sidebar, + id="offcanvas-r-sc", + is_open=False, + style={ + "width": "9rem", + "height": "min-content", + "margin-top": "3em", + "margin-right": "0", + "border-top-left-radius": "5px", + "border-bottom-left-radius": "5px", + "box-shadow": "rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px", + }, + scrollable=True, + backdrop=False, + placement="end", + ), + ] +) diff --git a/src/components/tools.py b/src/components/tools.py new file mode 100644 index 0000000..26ac152 --- /dev/null +++ b/src/components/tools.py @@ -0,0 +1,220 @@ +from dash.dependencies import Input, Output, State +import dash +from dash import html, dcc +import dash_bootstrap_components as dbc + +# from src.app import app + + +plot_tools = dbc.Collapse( + dbc.Card( + dbc.CardBody( + [ + dbc.Row( + [ + # Buttons + dbc.Col( + dbc.ButtonGroup( + [ + dbc.Button( + "X", + id="sc-active-x", + active=False, + outline=True, + color="danger", + n_clicks=0, + ), + dbc.Button( + "Y", + id="sc-active-y", + active=False, + outline=True, + color="success", + n_clicks=0, + ), + dbc.Button( + "Z", + id="sc-active-z", + active=False, + outline=True, + color="primary", + n_clicks=0, + ), + dbc.Button( + "Density", + id="active-dense", + active=False, + outline=True, + color="dark", + n_clicks=0, + ), + ], + vertical=True, + ), + width=1, + ), + # Sliders + dbc.Col( + [ + # TODO: Triggers need work + # TODO: rangesliders are only optimized with the example cell used in current models. Differently sheared planes will mess things up, as will cells with bigger datasets (minimum slice will grow/shrink) + dbc.Row( + [ + dbc.Col( + dcc.RangeSlider( + id="range-slider-cs-x", + disabled=True, + min=0, + max=1, + # step=None, + marks=None, + pushable=10, # the sheared plane needs a range of values to be able to slice down to approx. 1 layer + updatemode="drag", + ) + ), + dbc.Col( + html.Img( + id="reset-cs-x", + src="/assets/x.svg", + n_clicks=0, + style={"width": "1.25em"}, + ), + width=1, + ), + ], + style={"margin-top": "7px"}, + ), # X-Axis + dbc.Tooltip( + id="x-lower-bound", + target="range-slider-cs-x", + trigger="hover focus", + placement="left", + ), + dbc.Tooltip( + id="x-higher-bound", + target="range-slider-cs-x", + trigger="hover focus", + placement="right", + ), + dbc.Row( + [ + dbc.Col( + dcc.RangeSlider( + id="range-slider-cs-y", + disabled=True, + pushable=0, + min=0, + max=1, + marks=None, + updatemode="drag", + ) + ), + dbc.Col( + html.Img( + id="reset-cs-y", + src="/assets/x.svg", + n_clicks=0, + style={"width": "1.25em"}, + ), + width=1, + ), + ] + ), # Y-Axis + dbc.Tooltip( + id="y-lower-bound", + target="range-slider-cs-y", + trigger="hover focus", + placement="left", + ), + dbc.Tooltip( + id="y-higher-bound", + target="range-slider-cs-y", + trigger="hover focus", + placement="right", + ), + dbc.Row( + [ + dbc.Col( + dcc.RangeSlider( + id="range-slider-cs-z", + disabled=True, + pushable=0, + min=0, + max=1, + marks=None, + updatemode="drag", + ) + ), + dbc.Col( + html.Img( + id="reset-cs-z", + src="/assets/x.svg", + n_clicks=0, + style={"width": "1.25em"}, + ), + width=1, + ), + ] + ), # Z-Axis + dbc.Tooltip( + id="z-lower-bound", + target="range-slider-cs-z", + trigger="hover focus", + placement="left", + ), + dbc.Tooltip( + id="z-higher-bound", + target="range-slider-cs-z", + trigger="hover focus", + placement="right", + ), + dbc.Row( + [ + dbc.Col( + dcc.RangeSlider( + id="range-slider-dense", + disabled=True, + pushable=True, + min=0, + max=1, + marks=None, + updatemode="drag", + ) + ), + dbc.Col( + html.Img( + id="reset-dense", + src="/assets/x.svg", + n_clicks=0, + style={ + "width": "1.25em", + "position": "float", + }, + ), + width=1, + ), + ] + ), # Density + dbc.Tooltip( + id="dense-lower-bound", + target="range-slider-dense", + trigger="hover focus", + placement="left", + ), + dbc.Tooltip( + id="dense-higher-bound", + target="range-slider-dense", + trigger="hover focus", + placement="right", + ), + ], + width=11, + ), + ] + ), + ] + ) + ), + id="sc-tools-collapse", + is_open=False, +) diff --git a/src/components/upload.py b/src/components/upload.py index 75a9ec9..cda5b13 100644 --- a/src/components/upload.py +++ b/src/components/upload.py @@ -1,5 +1,6 @@ from dash import html, dcc import dash_bootstrap_components as dbc + # I/O import ase.io import dash_uploader as du @@ -10,164 +11,287 @@ # CONSTANTS ATOM_LIMIT = 200 -''' +""" Button for opening Upload Sidebar -''' +""" -button = dbc.Button(">", id="open-upload-oc", n_clicks=0, style={'margin-top': '40vh', 'position': 'absolute', 'left': '0'}) +button = dbc.Button( + ">", + id="open-upload-oc", + n_clicks=0, + style={"margin-top": "40vh", "position": "absolute", "left": "0"}, +) -''' +""" Structure of Table showing uploaded atoms -''' +""" # List of ASE-atoms table -table_header = [html.Thead(html.Tr([html.Th("ID"), html.Th("X"), html.Th("Y"), html.Th("Z")]), )] # , html.Th("Use to run MALA") +table_header = [ + html.Thead( + html.Tr([html.Th("ID"), html.Th("X"), html.Th("Y"), html.Th("Z")]), + ) +] # , html.Th("Use to run MALA") table_body = [html.Tbody([], id="atoms_list")] atoms_table = dbc.Table(table_header + table_body, bordered=True) -''' +""" Popup-Modal on accepted file-upload (called in sidebar below) -''' -upload_modal = dbc.Modal([ +""" +upload_modal = dbc.Modal( + [ dbc.ModalHeader(dbc.ModalTitle("Your Upload")), - dbc.ModalBody([ - html.H6("The uploaded File contained the following atoms positions: "), - html.Br(), - - - dbc.Card(html.H6(children=[dbc.Row([dbc.Col(width=1), dbc.Col('List of Atoms', width=10), dbc.Col("⌄", width=1, id="open-atom-list-arrow")])], style={'margin': '5px'}, id="open-atom-list", n_clicks=0), - style={"text-align": "center"}), - dbc.Collapse( - dbc.Card(dbc.CardBody( # Upload Section - [ - atoms_table, - #html.P("Tick all the Atoms you want to use to send to MALA (Default: All checked).\nSee below for a pre-render of the chosen Atom-positions:"), - ] - - )), + dbc.ModalBody( + [ + html.H6("The uploaded File contained the following atoms positions: "), + html.Br(), + dbc.Card( + html.H6( + children=[ + dbc.Row( + [ + dbc.Col(width=1), + dbc.Col("List of Atoms", width=10), + dbc.Col("⌄", width=1, id="open-atom-list-arrow"), + ] + ) + ], + style={"margin": "5px"}, + id="open-atom-list", + n_clicks=0, + ), + style={"text-align": "center"}, + ), + dbc.Collapse( + dbc.Card( + dbc.CardBody( # Upload Section + [ + atoms_table, + # html.P("Tick all the Atoms you want to use to send to MALA (Default: All checked).\nSee below for a pre-render of the chosen Atom-positions:"), + ] + ) + ), id="collapse-atom-list", style={"max-height": "30rem"}, is_open=False, ), - - dcc.Graph(id="atoms-preview"), - - html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem'}), - - html.P("Choose the model that MALA should use for calculations"), - dbc.Row([ - dbc.Col(dcc.Dropdown(id="model-choice", options=models, value=None, placeholder="-", optionHeight=45, style={"font-size": "0.95em"}), width=9), - dbc.Col(dbc.Input(id="model-temp", disabled=True, type="number", min=0, max=10, step=1), width=2), - dbc.Col(html.P("K", style={"margin-top": "0.5rem"}), width=1) - ], className="g-1"), - html.Br(), - - dbc.Alert(id="atom-limit-warning", - children="The amount of Atoms you want to display exceeds our threshold (" + str( - ATOM_LIMIT) + ") for short render times. Be aware that continuing with the uploaded data may negatively impact waiting times.", - color="warning"), - # only to be displayed if ATOM_LIMIT is exceeded (maybe as an alert window too) - - - ]), + dcc.Graph(id="atoms-preview"), + html.Hr(style={"margin-bottom": "1rem", "margin-top": "1rem"}), + html.P("Choose the model that MALA should use for calculations"), + dbc.Row( + [ + dbc.Col( + dcc.Dropdown( + id="model-choice", + options=models, + value=None, + placeholder="-", + optionHeight=45, + style={"font-size": "0.95em"}, + ), + width=9, + ), + dbc.Col( + dbc.Input( + id="model-temp", + disabled=True, + type="number", + min=0, + max=10, + step=1, + ), + width=2, + ), + dbc.Col(html.P("K", style={"margin-top": "0.5rem"}), width=1), + ], + className="g-1", + ), + html.Br(), + dbc.Alert( + id="atom-limit-warning", + children="The amount of Atoms you want to display exceeds our threshold (" + + str(ATOM_LIMIT) + + ") for short render times. Be aware that continuing with the uploaded data may negatively impact waiting times.", + color="warning", + ), + # only to be displayed if ATOM_LIMIT is exceeded (maybe as an alert window too) + ] + ), dbc.ModalFooter( - dbc.Button(id="run-mala", style={'width': 'min-content'}, disabled=True, children=[ - dbc.Stack([ - html.Div(dbc.Spinner( - dcc.Store(id="df_store"), size="sm", color="success" # Spinner awaits change here - ), style={'width': '40px'}), - html.Div("Run MALA"), - html.Div(style={'width': '40px'}) - ], direction="horizontal" - ) - ], color="success", outline=True), style={'justify-content': 'center'}) - ], id="upload-modal", size="lg", is_open=False) - -''' + dbc.Button( + id="run-mala", + style={"width": "min-content"}, + disabled=True, + children=[ + dbc.Stack( + [ + html.Div( + dbc.Spinner( + dcc.Store(id="df_store"), + size="sm", + color="success", # Spinner awaits change here + ), + style={"width": "40px"}, + ), + html.Div("Run MALA"), + html.Div(style={"width": "40px"}), + ], + direction="horizontal", + ) + ], + color="success", + outline=True, + ), + style={"justify-content": "center"}, + ), + ], + id="upload-modal", + size="lg", + is_open=False, +) + +""" Structure/Layout of the Upload-sidebar -''' -sidebar = html.Div([ - # Logo Section - html.Div([ - html.Img(src='./assets/logos/mala_vertical.png', className="logo"), - html.Br(), - html.Div(children=''' +""" +sidebar = html.Div( + [ + # Logo Section + html.Div( + [ + html.Img(src="./assets/logos/mala_vertical.png", className="logo"), + html.Br(), + html.Div( + children=""" Framework for machine learning materials properties from first-principles data. - ''', style={'text-align': 'center'}), - ], className="logo"), - - html.Hr(style={'margin-bottom': '2rem', 'margin-top': '1rem', 'width': '5rem'}), - - dbc.Card(html.H6(children='File-Upload', style={'margin': '5px'}, id="open-upload", n_clicks=0), - style={"text-align": "center"}), - - dbc.Collapse( - dbc.Card(dbc.CardBody( # Upload Section - html.Div([ - - html.Div(children=''' + """, + style={"text-align": "center"}, + ), + ], + className="logo", + ), + html.Hr(style={"margin-bottom": "2rem", "margin-top": "1rem", "width": "5rem"}), + dbc.Card( + html.H6( + children="File-Upload", + style={"margin": "5px"}, + id="open-upload", + n_clicks=0, + ), + style={"text-align": "center"}, + ), + dbc.Collapse( + dbc.Card( + dbc.CardBody( # Upload Section + html.Div( + [ + html.Div( + children=""" Upload atom-positions via file! - ''', style={'text-align': 'center', 'font-size': '0.85em'}), - - html.Div(children=''' + """, + style={"text-align": "center", "font-size": "0.85em"}, + ), + html.Div( + children=""" Supported files - ''', id="supported-files", - style={'text-align': 'center', 'font-size': '0.6em', 'text-decoration': 'underline'}), - - html.Br(), - - dbc.Popover( - dbc.PopoverBody( - "ASE supports the following file-formats: " + str(ase.io.formats.ioformats.keys())[11:-2]), - style={'font-size': "0.6em"}, - target="supported-files", - trigger="legacy", - ), - - # dash-uploader component (not vanilla) - du.Upload(id="upload-data", text="Drag & Drop or Click to select"), - # Can't manage to extract list of ASE-supported extensions from these IOFormats in: - # print(ase.io.formats.ioformats), - # -> TODO property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons for web-hosting) - - html.Div("Awaiting upload..", id='output-upload-state', - style={'margin': '2px', "font-size": "0.85em", 'textAlign': 'center'}), - - html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem', 'width': '5rem'}), - - dbc.Button("Edit", id="edit-input", color="success", - style={"line-height": "0.85em", 'height': 'min-content', 'width': '100%', - 'font-size': '0.85em'}), - - dbc.Button("Reset", id="reset-data", color="danger", - style={"line-height": "0.85em", 'height': 'min-content', 'width': '100%', - 'font-size': '0.85em'}) - - ], className="upload-section" + """, + id="supported-files", + style={ + "text-align": "center", + "font-size": "0.6em", + "text-decoration": "underline", + }, + ), + html.Br(), + dbc.Popover( + dbc.PopoverBody( + "ASE supports the following file-formats: " + + str(ase.io.formats.ioformats.keys())[11:-2] + ), + style={"font-size": "0.6em"}, + target="supported-files", + trigger="legacy", + ), + # dash-uploader component (not vanilla) + du.Upload( + id="upload-data", text="Drag & Drop or Click to select" + ), + # Can't manage to extract list of ASE-supported extensions from these IOFormats in: + # print(ase.io.formats.ioformats), + # -> TODO property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons for web-hosting) + html.Div( + "Awaiting upload..", + id="output-upload-state", + style={ + "margin": "2px", + "font-size": "0.85em", + "textAlign": "center", + }, + ), + html.Hr( + style={ + "margin-bottom": "1rem", + "margin-top": "1rem", + "width": "5rem", + } + ), + dbc.Button( + "Edit", + id="edit-input", + color="success", + style={ + "line-height": "0.85em", + "height": "min-content", + "width": "100%", + "font-size": "0.85em", + }, + ), + dbc.Button( + "Reset", + id="reset-data", + color="danger", + style={ + "line-height": "0.85em", + "height": "min-content", + "width": "100%", + "font-size": "0.85em", + }, + ), + ], + className="upload-section", + ), + ) ), - )), - id="collapse-upload", - is_open=True, - ), - - upload_modal - - - -], className="sidebar") + id="collapse-upload", + is_open=True, + ), + upload_modal, + ], + className="sidebar", +) -''' +""" Inserting sidebar into off-canvas -''' -oc_sidebar = html.Div([ - dbc.Offcanvas(sidebar, id="offcanvas-l", is_open=True, scrollable=True, backdrop=False, - style={'width': '12rem', 'margin-top': '3rem', 'left': '0', 'border-top-right-radius': '5px', - 'border-bottom-right-radius': '5px', - 'height': 'min-content', - 'box-shadow': 'rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px', - } - ) -]) \ No newline at end of file +""" +oc_sidebar = html.Div( + [ + dbc.Offcanvas( + sidebar, + id="offcanvas-l", + is_open=True, + scrollable=True, + backdrop=False, + style={ + "width": "12rem", + "margin-top": "3rem", + "left": "0", + "border-top-right-radius": "5px", + "border-bottom-right-radius": "5px", + "height": "min-content", + "box-shadow": "rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px", + }, + ) + ] +) diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index 77751f1..e56e77a 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -53,25 +53,28 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): params = mala.Parameters() ldos_calculator = mala.LDOS(params) - ldos_calculator.read_additional_calculation_data([atoms_to_predict, - [20, 20, 20]]) + ldos_calculator.read_additional_calculation_data( + [atoms_to_predict, [20, 20, 20]] + ) results = { "band_energy": 123.0, "total_energy": 456.0, - # Reshaping for plotting. - "density": np.random.random([20, 20, 20]), + "density": np.random.random([20, 20, 20]), "density_of_states": [0.0, 1.0, 2.0, 3.0, 4.0], "energy_grid": [0.0, 1.0, 2.0, 3.0, 4.0], "fermi_energy": 789.0, "voxel": ldos_calculator.voxel, - "grid_dimensions": ldos_calculator.grid_dimensions + "grid_dimensions": ldos_calculator.grid_dimensions, } + print(results["voxel"]) + print(results["grid_dimensions"]) return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( - model_paths[model_and_temp["name"]], path="models") + model_paths[model_and_temp["name"]], path="models" + ) predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) ldos_calculator: mala.LDOS @@ -81,14 +84,14 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): results = { "band_energy": ldos_calculator.band_energy, "total_energy": ldos_calculator.total_energy, - # Reshaping for plotting. - "density": np.reshape(ldos_calculator.density, - ldos_calculator.grid_dimensions), + "density": np.reshape( + ldos_calculator.density, ldos_calculator.grid_dimensions + ), "density_of_states": ldos_calculator.density_of_states, "energy_grid": ldos_calculator.energy_grid, "fermi_energy": ldos_calculator.fermi_energy, "voxel": ldos_calculator.voxel, - "grid_dimensions": ldos_calculator.grid_dimensions + "grid_dimensions": ldos_calculator.grid_dimensions, } return results From 36a173f21a80d01959df777ba016572e874c6806 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 24 Nov 2023 16:16:59 +0100 Subject: [PATCH 070/153] added dependencies for performance improvements --- requirements.txt | 2 ++ src/app.py | 5 +---- src/components/upload.py | 8 +++++--- 3 files changed, 8 insertions(+), 7 deletions(-) diff --git a/requirements.txt b/requirements.txt index bad8e43..7ce1991 100644 --- a/requirements.txt +++ b/requirements.txt @@ -7,3 +7,5 @@ pandas plotly>=5.14.0 setuptools packaging==21.0.0 +orjson +dash-extensions \ No newline at end of file diff --git a/src/app.py b/src/app.py index 31dc139..d46a954 100644 --- a/src/app.py +++ b/src/app.py @@ -31,12 +31,9 @@ # TODO implement caching of the dataset to improve performance # as in: https://dash.plotly.com/performance -# TODO: implement patching so that figures are updated, nor recreated +# TODO: implement patching so that figures are updated, not recreated # as in: https://dash.plotly.com/partial-properties -models = json.load(open("./src/utils/models/model_list.json")) -# "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] - # Scene-templates for PX-Objects (our 2 plots (1=main, 2=cell-preview)) templ1 = dict( diff --git a/src/components/upload.py b/src/components/upload.py index cda5b13..67e9672 100644 --- a/src/components/upload.py +++ b/src/components/upload.py @@ -6,9 +6,11 @@ import dash_uploader as du import json -models = json.load(open("./src/utils/models/model_list.json")) - # CONSTANTS +# > "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] +MODELS = json.load(open("./src/utils/models/model_list.json")) + +# > Used for giving out high computation time warning ATOM_LIMIT = 200 """ @@ -85,7 +87,7 @@ dbc.Col( dcc.Dropdown( id="model-choice", - options=models, + options=MODELS, value=None, placeholder="-", optionHeight=45, From e56ec328e470bc547bdd7c4bd7f414e2e592e547 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 17 Dec 2023 18:13:29 +0100 Subject: [PATCH 071/153] simplyfied toggle_menu_offcanvas; renamed some components --- malaWeb.egg-info/PKG-INFO | 7 +++ malaWeb.egg-info/SOURCES.txt | 7 +++ malaWeb.egg-info/dependency_links.txt | 1 + malaWeb.egg-info/requires.txt | 11 ++++ malaWeb.egg-info/top_level.txt | 1 + src/app.py | 45 +++++++++----- .../__pycache__/footer.cpython-311.pyc | Bin 0 -> 3849 bytes .../__pycache__/main.cpython-311.pyc | Bin 0 -> 4427 bytes .../__pycache__/menu.cpython-311.pyc | Bin 0 -> 7808 bytes .../__pycache__/settings.cpython-311.pyc | Bin 0 -> 3117 bytes .../__pycache__/tools.cpython-311.pyc | Bin 0 -> 3952 bytes src/components/{upload.py => menu.py} | 4 +- .../mala_inference.cpython-311.pyc | Bin 0 -> 3498 bytes tatus | 56 ++++++++++++++++++ 14 files changed, 114 insertions(+), 18 deletions(-) create mode 100644 malaWeb.egg-info/PKG-INFO create mode 100644 malaWeb.egg-info/SOURCES.txt create mode 100644 malaWeb.egg-info/dependency_links.txt create mode 100644 malaWeb.egg-info/requires.txt create mode 100644 malaWeb.egg-info/top_level.txt create mode 100644 src/components/__pycache__/footer.cpython-311.pyc create mode 100644 src/components/__pycache__/main.cpython-311.pyc create mode 100644 src/components/__pycache__/menu.cpython-311.pyc create mode 100644 src/components/__pycache__/settings.cpython-311.pyc create mode 100644 src/components/__pycache__/tools.cpython-311.pyc rename src/components/{upload.py => menu.py} (99%) create mode 100644 src/utils/__pycache__/mala_inference.cpython-311.pyc create mode 100644 tatus diff --git a/malaWeb.egg-info/PKG-INFO b/malaWeb.egg-info/PKG-INFO new file mode 100644 index 0000000..33d43aa --- /dev/null +++ b/malaWeb.egg-info/PKG-INFO @@ -0,0 +1,7 @@ +Metadata-Version: 2.1 +Name: malaWeb +Version: 0.1 +Summary: Web app to visualize on-the-fly MALA prediction +Home-page: https://github.com/mala-project/malaWeb/tree/main +Author: Maximilian Wenger +Author-email: wengmax@proton.me diff --git a/malaWeb.egg-info/SOURCES.txt b/malaWeb.egg-info/SOURCES.txt new file mode 100644 index 0000000..c40d87b --- /dev/null +++ b/malaWeb.egg-info/SOURCES.txt @@ -0,0 +1,7 @@ +README.md +setup.py +malaWeb.egg-info/PKG-INFO +malaWeb.egg-info/SOURCES.txt +malaWeb.egg-info/dependency_links.txt +malaWeb.egg-info/requires.txt +malaWeb.egg-info/top_level.txt \ No newline at end of file diff --git a/malaWeb.egg-info/dependency_links.txt b/malaWeb.egg-info/dependency_links.txt new file mode 100644 index 0000000..8b13789 --- /dev/null +++ b/malaWeb.egg-info/dependency_links.txt @@ -0,0 +1 @@ + diff --git a/malaWeb.egg-info/requires.txt b/malaWeb.egg-info/requires.txt new file mode 100644 index 0000000..6783db7 --- /dev/null +++ b/malaWeb.egg-info/requires.txt @@ -0,0 +1,11 @@ +ase +dash>=2.13.0 +dash_bootstrap_components>=1.4.1 +dash_uploader==0.7.0a1 +numpy +pandas +plotly>=5.14.0 +setuptools +packaging==21.0.0 +orjson +dash-extensions diff --git a/malaWeb.egg-info/top_level.txt b/malaWeb.egg-info/top_level.txt new file mode 100644 index 0000000..8b13789 --- /dev/null +++ b/malaWeb.egg-info/top_level.txt @@ -0,0 +1 @@ + diff --git a/src/app.py b/src/app.py index d46a954..50d2564 100644 --- a/src/app.py +++ b/src/app.py @@ -10,7 +10,7 @@ from dash.exceptions import PreventUpdate # utils -from src.components import upload, settings, footer, main +from src.components import menu, settings, footer, main from src.utils.mala_inference import run_mala_prediction # visualization @@ -110,8 +110,8 @@ dbc.Col( [ # Upload Sidebar Off-Canvas - upload.oc_sidebar, - upload.button, + menu.oc_sidebar, + menu.button, # Bottom-Bar Off-Canvas footer.oc_bar, footer.button @@ -328,6 +328,7 @@ def toggle_density_sc(n_d, active, bc): prevent_initial_call=True, ) def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): + print("OPT slider reset triggered by: ", dash.callback_context.triggered_id) df = pd.DataFrame(data["MALA_DF"]["scatter"]) if dash.callback_context.triggered_id == "reset-cs-x": return ( @@ -379,7 +380,7 @@ def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): ) def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): # user_in is the camera position set by mouse movement, it has to be updated on every mouse input on the fig - + print("OPT cam_store triggered by: ", dash.callback_context.triggered_id) # set stored_cam_setting according to which button was last pressed if dash.callback_context.triggered_id[0:-4] == "default": return dict( @@ -433,6 +434,7 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): prevent_initial_call=True, ) def updatePageState(trig1, state): + print("OPT page state triggered by: ", dash.callback_context.triggered_id) new_state = "landing" if dash.callback_context.triggered_id == "df_store": if trig1 is not None: @@ -478,6 +480,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus atoms-preview: Figure previewing ASE-read Atoms upload-data: Changing border-color of this component according to upload-status """ + print("OPT upload triggered by: ", dash.callback_context.triggered_id) UP_STORE = { "ID": status.upload_id, "PATH": str(status.latest_file.resolve()), @@ -694,6 +697,7 @@ def activate_runMALA_button(model, temp): prevent_initial_call=True, ) def open_UP_MODAL(upload, edit_input, page_state, data): + print("OPT modal opener triggered by: ", dash.callback_context.triggered_id) if ( dash.callback_context.triggered_id == "page_state" and page_state == "plotting" ) or dash.callback_context.triggered_id == "df_store": @@ -719,6 +723,7 @@ def open_UP_MODAL(upload, edit_input, page_state, data): prevent_initial_call=True, ) def init_temp_choice(model_choice): + print("OPT temp init triggered by: ", dash.callback_context.triggered_id) if model_choice is None: raise PreventUpdate # splitting string input in substance and (possible) temperature(s) @@ -774,7 +779,7 @@ def updateDF(trig, model_choice, temp_choice, upload): on MALA-call, give ATOMS-objs & model_choice -> returns density data and energy values + a .cube-file """ - + print("OPT df-update triggered by: ", dash.callback_context.triggered_id) if upload is None: raise PreventUpdate @@ -910,6 +915,7 @@ def updateDF(trig, model_choice, temp_choice, upload): Input("cell-boundaries", "value"), ) def update_settings_store(size, outline, atoms, opac, saved, cell): + print("OPT settings-store-update triggered by: ", dash.callback_context.triggered_id) if saved is None: # default settings settings = { @@ -971,6 +977,7 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): ], ) def update_tools(data): + print("OPT tools-update triggered by: ", dash.callback_context.triggered_id) if data is None: # in case of reset: raise PreventUpdate else: @@ -1004,6 +1011,7 @@ def update_tools(data): State("x-lower-bound", "trigger"), # unused - needed for see above ) def update_slider_bound_indicators_X(value, disabled, data, trigger): + print("OPT slider-bound-x-update triggered by: ", dash.callback_context.triggered_id) if data is None: # in case of reset: raise PreventUpdate @@ -1036,6 +1044,7 @@ def update_slider_bound_indicators_X(value, disabled, data, trigger): State("y-lower-bound", "trigger"), ) def update_slider_bound_indicators_Y(value, disabled, data, trigger): + print("OPT slider-bound-y-update triggered by: ", dash.callback_context.triggered_id) if data is None: # in case of reset: raise PreventUpdate @@ -1068,6 +1077,7 @@ def update_slider_bound_indicators_Y(value, disabled, data, trigger): State("z-lower-bound", "trigger"), ) def update_slider_bound_indicators_Z(value, disabled, data, trigger): + print("OPT slider-bound-z-update triggered by: ", dash.callback_context.triggered_id) if data is None: # in case of reset: raise PreventUpdate @@ -1100,6 +1110,7 @@ def update_slider_bound_indicators_Z(value, disabled, data, trigger): State("dense-lower-bound", "trigger"), ) def update_slider_bound_indicators_density(value, disabled, data, trigger): + print("OPT slider-bound-density-update triggered by: ", dash.callback_context.triggered_id) if data is None: # in case of reset: raise PreventUpdate @@ -1132,6 +1143,7 @@ def update_slider_bound_indicators_density(value, disabled, data, trigger): prevent_initial_call=True, ) def updateMC0(state, data): + print("OPT update mc0 triggered by: ", dash.callback_context.triggered_id) if data is None or state == "landing": return main.landing @@ -1172,6 +1184,7 @@ def updatePlot( fig, boundaries_fig, ): + print("OPT update-Plot-trigger: ", dash.callback_context.triggered_id) # TODO: make this function more efficient patched_fig = Patch() @@ -1348,6 +1361,7 @@ def slicePlot( f_data, cam, ): + print("OPT slicePlot triggered: ", dash.callback_context.triggered_id) if f_data is None: raise PreventUpdate @@ -1406,6 +1420,7 @@ def slicePlot( prevent_initial_call=True, ) def updateOrientation(saved): + print("OPT Orientation update triggered by: ", dash.callback_context.triggered_id) eye = saved["eye"] # TODO make zoom-level static @@ -1424,7 +1439,8 @@ def updateOrientation(saved): [Input("df_store", "data"), Input("page_state", "data")], prevent_initial_call=True, ) -def update_bot_canv(f_data, state): +def update_footer(f_data, state): + print("OPT update footer triggered by: ", dash.callback_context.triggered_id) if state == "landing": raise PreventUpdate @@ -1491,6 +1507,7 @@ def update_bot_canv(f_data, state): prevent_initial_call=True, ) def updateSettings(run_mala): + print("OPT settings-update triggered by: ", dash.callback_context.triggered_id) return ( "Size", {"visibility": "visible"}, @@ -1520,6 +1537,7 @@ def toggle_settings_bar(page_state, n1, is_open): prevent_initial_call=True, ) def toggle_settings_button(state): + print("OPT settings-button toggled by: ", dash.callback_context.triggered_id) if state == "plotting": return { "visibility": "visible", @@ -1530,23 +1548,18 @@ def toggle_settings_button(state): else: return { "visibility": "hidden", - "margin-top": "40vh", - "position": "absolute", - "right": "0", } # toggle canvas @app.callback( # sidebar_l canvas - Output("offcanvas-l", "is_open"), - Input("open-upload-oc", "n_clicks"), - [State("offcanvas-l", "is_open")], + Output("menu-offcanvas", "is_open"), + Input("open-menu-button", "n_clicks"), + #[State("menu-offcanvas", "is_open")], prevent_initial_call=True, ) -def toggle_offcanvas_l(n1, is_open): - if n1: - return not is_open - return is_open +def toggle_menu_offcanvas(toggle_menu): + return 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in: https://dash.plotly.com/performance +  +-# TODO: implement patching so that figures are updated, nor recreated ++# TODO: implement patching so that figures are updated, not recreated + # as in: https://dash.plotly.com/partial-properties +  +-models = json.load(open("./src/utils/models/model_list.json")) +-# "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] +- +  + # Scene-templates for PX-Objects (our 2 plots (1=main, 2=cell-preview)) + templ1 = dict( +diff --git a/src/components/upload.py b/src/components/upload.py +index cda5b13..67e9672 100644 +--- a/src/components/upload.py ++++ b/src/components/upload.py +@@ -6,9 +6,11 @@ import ase.io + import dash_uploader as du + import json +  +-models = json.load(open("./src/utils/models/model_list.json")) +- + # CONSTANTS ++# > "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] ++MODELS = json.load(open("./src/utils/models/model_list.json")) ++ ++# > Used for giving out high computation time warning + ATOM_LIMIT = 200 +  + """ +@@ -85,7 +87,7 @@ upload_modal = dbc.Modal( + dbc.Col( + dcc.Dropdown( + id="model-choice", +- options=models, ++ options=MODELS, + value=None, + placeholder="-", + optionHeight=45, From 35fadd8fbe05c6261727fb606a147a1802f62982 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 17 Dec 2023 18:29:09 +0100 Subject: [PATCH 072/153] renamed settings and its button for clarity --- src/app.py | 11 +++++------ .../__pycache__/settings.cpython-311.pyc | Bin 3117 -> 3128 bytes src/components/settings.py | 4 ++-- 3 files changed, 7 insertions(+), 8 deletions(-) diff --git a/src/app.py b/src/app.py index 50d2564..9c2fb89 100644 --- a/src/app.py +++ b/src/app.py @@ -159,7 +159,7 @@ @app.callback( Output("page_state", "data", allow_duplicate=True), Output("df_store", "data", allow_duplicate=True), - Output("offcanvas-r-sc", "is_open", allow_duplicate=True), + Output("settings-offcanvas", "is_open", allow_duplicate=True), Output("offcanvas-bot", "is_open", allow_duplicate=True), Output("UP_STORE", "data", allow_duplicate=True), Input("reset-data", "n_clicks"), @@ -1516,10 +1516,10 @@ def updateSettings(run_mala): @app.callback( # sidebar_r canvas (1/?) - Output("offcanvas-r-sc", "is_open"), + Output("settings-offcanvas", "is_open"), Input("page_state", "data"), - Input("open-settings", "n_clicks"), - [State("offcanvas-r-sc", "is_open")], + Input("open-settings-button", "n_clicks"), + [State("settings-offcanvas", "is_open")], prevent_initial_call=True, ) def toggle_settings_bar(page_state, n1, is_open): @@ -1532,7 +1532,7 @@ def toggle_settings_bar(page_state, n1, is_open): @app.callback( - Output("open-settings", "style"), + Output("open-settings-button", "style"), Input("page_state", "data"), prevent_initial_call=True, ) @@ -1555,7 +1555,6 @@ def toggle_settings_button(state): @app.callback( # sidebar_l canvas Output("menu-offcanvas", "is_open"), Input("open-menu-button", "n_clicks"), - #[State("menu-offcanvas", "is_open")], prevent_initial_call=True, ) def toggle_menu_offcanvas(toggle_menu): diff --git a/src/components/__pycache__/settings.cpython-311.pyc b/src/components/__pycache__/settings.cpython-311.pyc index 6cac614ea1f2070cac1d6570a5e314262dbd9c2a..af356cdc52e5a22956038841799bdfe61de0e500 100644 GIT binary patch delta 87 zcmZ20u|tA)IWI340}xEquTM4I$jibaDw1E2nx|WwT2hjkmtL%!R9aG!pSM|_C5=f~ j2rinRmX@5DSC&}3c?w$q6Qk_rryL)d7?meq=MDn^fxsL_ delta 76 zcmdlXu~ve2IWI340}!-sNl4Y&$jidQ$D3b}nx|WwT2hjkmtMSCjU|nVpD#ZxEjcl- fEU{R(NVhn7^L(}dCPuN%A2>cTG0IPV#2p3zS6LU= diff --git a/src/components/settings.py b/src/components/settings.py index f89f9cf..9518dc7 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -6,7 +6,7 @@ """ button = dbc.Button( "<", - id="open-settings", + id="open-settings-button", style={ "visibility": "hidden", "margin-top": "40vh", @@ -115,7 +115,7 @@ [ dbc.Offcanvas( sidebar, - id="offcanvas-r-sc", + id="settings-offcanvas", is_open=False, style={ "width": "9rem", From c22f92961e2e332bb6b9d52d3cfcfd98e07c489b Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Tue, 19 Dec 2023 11:10:12 +0100 Subject: [PATCH 073/153] Hotfix so that TEM is optional --- src/utils/mala_inference.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index e56e77a..a71ab63 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -14,7 +14,8 @@ } -def run_mala_prediction(atoms_to_predict, model_and_temp): +def run_mala_prediction(atoms_to_predict, model_and_temp, + calc_total_energy=True): """ Perform a MALA prediction for an ase.Atoms object. @@ -83,7 +84,6 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): results = { "band_energy": ldos_calculator.band_energy, - "total_energy": ldos_calculator.total_energy, # Reshaping for plotting. "density": np.reshape( ldos_calculator.density, ldos_calculator.grid_dimensions @@ -94,4 +94,8 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): "voxel": ldos_calculator.voxel, "grid_dimensions": ldos_calculator.grid_dimensions, } + if calc_total_energy: + results["total_energy"] = ldos_calculator.total_energy + else: + results["total_energy"] = 0.0 return results From 1b49fb65c346b6865d94585eaee2074a9d6969fb Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Thu, 28 Dec 2023 10:58:46 +0100 Subject: [PATCH 074/153] Implemented functions to save inference output to --- src/utils/mala_inference.py | 86 +++++++++++++++++++++++++++++++++++++ 1 file changed, 86 insertions(+) diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index a71ab63..1633a1e 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -99,3 +99,89 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, else: results["total_energy"] = 0.0 return results + + +def save_density_to_file(results, file_name): + """ + Save the density of an inference back to file. + + Function returns nothing, but writes a single file containing the density. + + Parameters + ---------- + results : dict + A dictionary that contains: + "band_energy": The band energy, which can be useful for specific + analysis. + + "total_energy": The total energy of the system, which is the + principal quantity to investigate when e.g. + optimizing the atomic geometry of a system. + + "density": Electronic density as a 3D numpy array, which + gives information about the electronic distribution. + + "density_of_states": The density of states (DOS) which is an + important property in analyzing electrical + and optical phenomena. + + "energy_grid": The energy grid on which the DOS is supposed + to be plotted. + + file_name : string + Name of the file in which the density will be saved. + """ + parameters = mala.Parameters() + density_calculator = mala.Density(parameters) + density_calculator.voxel = results["voxel"] + density_calculator.atoms = results["atoms"] + density_calculator.density = results["density"] + density_calculator.grid_dimensions = results["grid_dimensions"] + density_calculator.write_to_cube(file_name) + + +def save_dos_to_file(results, dos_file_name, energy_grid_file_name): + """ + Save the density of an inference back to file. + + Function returns nothing, but writes two numpy files, + containing DOS and energy grid. + + Parameters + ---------- + results : dict + A dictionary that contains: + "band_energy": The band energy, which can be useful for specific + analysis. + + "total_energy": The total energy of the system, which is the + principal quantity to investigate when e.g. + optimizing the atomic geometry of a system. + + "density": Electronic density as a 3D numpy array, which + gives information about the electronic distribution. + + "density_of_states": The density of states (DOS) which is an + important property in analyzing electrical + and optical phenomena. + + "energy_grid": The energy grid on which the DOS is supposed + to be plotted. + + dos_file_name : string + Name of the file in which the DOS will be saved. + + energy_grid_file_name : string + Name of the file in which the energy grid will be saved. + """ + + parameters = mala.Parameters() + dos_calculator = mala.DOS(parameters) + # A bit hacky, the general write function will be used for + # both the actual DOS as well as the energy grid. + dos_calculator.density_of_states = results["density_of_states"] + dos_calculator.write_to_numpy_file(dos_file_name) + dos_calculator.density_of_states = results["energy_grid"] + dos_calculator.write_to_numpy_file(energy_grid_file_name) + + From 62acf5893fffd7a8f4f7fc68438e1e46f75353ef Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Thu, 28 Dec 2023 11:00:41 +0100 Subject: [PATCH 075/153] Fixed path in inference script --- src/utils/mala_inference.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index 1633a1e..f02717d 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -74,7 +74,7 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( - model_paths[model_and_temp["name"]], path="models" + model_paths[model_and_temp["name"]], path="utils/models" ) predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) From fe188fa0a3a93db0f81350cb299132514538ca59 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Thu, 28 Dec 2023 12:44:47 +0100 Subject: [PATCH 076/153] refactored directory "models" | added model_paths.json | --- src/app.py | 41 +++++++++++------- src/components/menu.py | 3 +- .../models/Be.pbe-n-rrkjus_psl.1.0.0.UPF | 0 src/{utils => }/models/Be_model.zip | Bin src/{utils => }/models/model_list.json | 0 src/models/model_paths.json | 7 +++ src/utils/mala_inference.py | 5 ++- 7 files changed, 38 insertions(+), 18 deletions(-) rename src/{utils => }/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF (100%) rename src/{utils => }/models/Be_model.zip (100%) rename src/{utils => }/models/model_list.json (100%) create mode 100644 src/models/model_paths.json diff --git a/src/app.py b/src/app.py index 9c2fb89..4440fbd 100644 --- a/src/app.py +++ b/src/app.py @@ -782,8 +782,7 @@ def updateDF(trig, model_choice, temp_choice, upload): print("OPT df-update triggered by: ", dash.callback_context.triggered_id) if upload is None: raise PreventUpdate - - model_and_temp = {"name": model_choice, "temperature": float(temp_choice)} + model_temp_path = {"name": model_choice, "temperature": float(temp_choice)} # ASE.reading to receive ATOMS-objs, to pass to MALA-inference # no ValueError Exception needed, bc this is done directly on upload @@ -795,9 +794,9 @@ def updateDF(trig, model_choice, temp_choice, upload): "Running MALA-Inference. Passing: ", read_atoms, " and model-choice: ", - model_and_temp, + model_temp_path, ) - mala_data = run_mala_prediction(read_atoms, model_and_temp) + mala_data = run_mala_prediction(read_atoms, model_temp_path) # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) density = mala_data["density"] @@ -1193,21 +1192,25 @@ def updatePlot( if f_data is None: raise PreventUpdate - df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) - # sheared coordinates - - # atoms-Dataframe also taken from f_data - atoms = pd.DataFrame(f_data["INPUT_DF"]) - no_of_atoms = len(atoms) - - # Dataframes are ready now - fig_bound = boundaries_fig - + # Last Camera-Pos new_cam = stored_cam_settings + # INIT PLOT if dash.callback_context.triggered[0]["prop_id"] == ".": + print("INIT Plot") # Our main figure = scatter plot + + df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) + # sheared coordinates + + # atoms-Dataframe also taken from f_data + atoms = pd.DataFrame(f_data["INPUT_DF"]) + no_of_atoms = len(atoms) + + # Cell + fig_bound = boundaries_fig + patched_fig = px.scatter_3d( df, x="x", @@ -1262,6 +1265,7 @@ def updatePlot( # SETTINGS elif dash.callback_context.triggered_id == "sc_settings": + print("PLOT-Settings") patched_fig["data"][0]["marker"]["line"] = settings["outline"] patched_fig["data"][0]["marker"]["size"] = settings["size"] patched_fig["data"][0]["marker"]["opacity"] = settings["opac"] @@ -1269,9 +1273,12 @@ def updatePlot( patched_fig["data"][i]["line"]["width"] = settings["cell"] patched_fig["data"][5]["visible"] = settings["atoms"] + patched_fig["layout"]["scene"]["camera"] = new_cam + # CAMERA elif "cam" in dash.callback_context.triggered_id: + print("PLOT-Cqm") if dash.callback_context.triggered_id == "default-cam": new_cam = dict( up=dict(x=0, y=0, z=1), @@ -1296,7 +1303,8 @@ def updatePlot( center=dict(x=0, y=0, z=0), eye=dict(x=3.00, y=0, z=0), ) - patched_fig["layout"]["scene"]["camera"] = new_cam + print("patched cam") + patched_fig["layout"]["scene"]["camera"] = new_cam """ INIT PLOT @@ -1499,6 +1507,7 @@ def update_footer(f_data, state): # Update settings sidebar +# TODO: this can probably be deleted @app.callback( Output("sz/isosurf-label", "children"), Output("opac-label", "style"), @@ -1515,7 +1524,7 @@ def updateSettings(run_mala): ) -@app.callback( # sidebar_r canvas (1/?) +@app.callback( Output("settings-offcanvas", "is_open"), Input("page_state", "data"), Input("open-settings-button", "n_clicks"), diff --git a/src/components/menu.py b/src/components/menu.py index d5774d3..dc0dfd5 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -8,7 +8,8 @@ # CONSTANTS # > "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] -MODELS = json.load(open("./src/utils/models/model_list.json")) +MODELS = json.load(open("../src/models/model_list.json")) +MODELS = [{'label': model['label'], 'value': model['value']} for model in MODELS] # > Used for giving out high computation time warning ATOM_LIMIT = 200 diff --git a/src/utils/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF b/src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF similarity index 100% rename from src/utils/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF rename to src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF diff --git a/src/utils/models/Be_model.zip b/src/models/Be_model.zip similarity index 100% rename from src/utils/models/Be_model.zip rename to src/models/Be_model.zip diff --git a/src/utils/models/model_list.json b/src/models/model_list.json similarity index 100% rename from src/utils/models/model_list.json rename to src/models/model_list.json diff --git a/src/models/model_paths.json b/src/models/model_paths.json new file mode 100644 index 0000000..7310081 --- /dev/null +++ b/src/models/model_paths.json @@ -0,0 +1,7 @@ +{ + "Be|298" : "Be_model", + "Al|298" : "null", + "Al|933" : "null", + "Al|[100,933]" : "null", + "Debug|0" : "null" +} \ No newline at end of file diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index f02717d..72e6509 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -1,10 +1,13 @@ """Script for single MALA inference.""" +import json import time import mala import numpy as np # Set up the path to the model. +MODELS = json.load(open("../src/models/model_paths.json")) + model_paths = { "Be|298": "Be_model", "Al|298": None, @@ -74,7 +77,7 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( - model_paths[model_and_temp["name"]], path="utils/models" + MODELS[model_and_temp["name"]], path="models" ) predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) From a08b119d6c991e8f76ff4b647f618874a7f3b511 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 29 Dec 2023 21:10:41 +0100 Subject: [PATCH 077/153] Disabled "run-mala"-button after activation to prevent running MALA multiple times --- .gitignore | 1 + src/app.py | 11 ++++++++++- 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index aefdd9a..c8442c8 100644 --- a/.gitignore +++ b/.gitignore @@ -1,2 +1,3 @@ /src/upload/ /test/ +/test_data/ diff --git a/src/app.py b/src/app.py index 4440fbd..541679e 100644 --- a/src/app.py +++ b/src/app.py @@ -670,11 +670,20 @@ def upload_callback(status): # <------- NEW: du.UploadStatus # CALLBACK TO ACTIVATE RUN-MALA-button @app.callback( Output("run-mala", "disabled", allow_duplicate=True), + Input("run-mala", "n_clicks"), + State("run-mala", "disabled"), Input("model-choice", "value"), Input("model-temp", "value"), prevent_initial_call=True, ) -def activate_runMALA_button(model, temp): +def activate_runMALA_button(click, disabled ,model, temp): + print(dash.callback_context.triggered_id, "and", disabled) + if dash.callback_context.triggered_id == "run-mala" and disabled: + print("prevented") + raise PreventUpdate + elif dash.callback_context.triggered_id == "run-mala": + print("should disable") + return True if model is not None and temp is not None: return False else: From 0db71471c95c57a43ad2c812ba1d0339066d687e Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 29 Dec 2023 21:13:15 +0100 Subject: [PATCH 078/153] Removed print statements --- src/app.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/app.py b/src/app.py index 541679e..348d298 100644 --- a/src/app.py +++ b/src/app.py @@ -679,10 +679,8 @@ def upload_callback(status): # <------- NEW: du.UploadStatus def activate_runMALA_button(click, disabled ,model, temp): print(dash.callback_context.triggered_id, "and", disabled) if dash.callback_context.triggered_id == "run-mala" and disabled: - print("prevented") raise PreventUpdate elif dash.callback_context.triggered_id == "run-mala": - print("should disable") return True if model is not None and temp is not None: return False From 1341f3981b2592d068f1bcbec193e188b33ab8f4 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 31 Dec 2023 17:51:06 +0100 Subject: [PATCH 079/153] Fixed JS-console warnings, mostly for style name-conventions --- src/app.py | 58 ++++++++++++++++++-------------------- src/components/footer.py | 4 +-- src/components/main.py | 2 +- src/components/menu.py | 15 +++++----- src/components/settings.py | 6 ++-- 5 files changed, 42 insertions(+), 43 deletions(-) diff --git a/src/app.py b/src/app.py index 348d298..8fc21c2 100644 --- a/src/app.py +++ b/src/app.py @@ -6,7 +6,7 @@ import dash_bootstrap_components as dbc from dash.dependencies import Input, Output, State -from dash import dcc, html, Patch +from dash import dcc, html, Patch, clientside_callback from dash.exceptions import PreventUpdate # utils @@ -22,6 +22,7 @@ # I/O import ase.io import dash_uploader as du + # could be used to refactor callbacks into a seperate file callbacks.py # from callbacks import get_callbacks @@ -65,7 +66,6 @@ ) ) - # helper for removing unnecessary visuals on cell preview removeHoverLines = go.layout.Scene( xaxis=go.layout.scene.XAxis(spikethickness=0), @@ -78,7 +78,6 @@ marker=dict(size=12, opacity=1, line=dict(width=1, color="DarkSlateGrey")), ) - print( "_________________________________________________________________________________________" ) @@ -146,24 +145,24 @@ style={"height": "100vh", "width": "100vw", "background-color": "#023B59"}, ) - app.layout = p_layout_landing + # Could be used to refactor callbacks to a seperate file -#get_callbacks(app) +# get_callbacks(app) # CALLBACKS & FUNCTIONS # Change of Page_State Store @app.callback( - Output("page_state", "data", allow_duplicate=True), - Output("df_store", "data", allow_duplicate=True), - Output("settings-offcanvas", "is_open", allow_duplicate=True), - Output("offcanvas-bot", "is_open", allow_duplicate=True), - Output("UP_STORE", "data", allow_duplicate=True), - Input("reset-data", "n_clicks"), - prevent_initial_call=True, + Output("page_state", "data", allow_duplicate=True), + Output("df_store", "data", allow_duplicate=True), + Output("settings-offcanvas", "is_open", allow_duplicate=True), + Output("offcanvas-bot", "is_open", allow_duplicate=True), + Output("UP_STORE", "data", allow_duplicate=True), + Input("reset-data", "n_clicks"), + prevent_initial_call=True, ) def click_reset(click): return "landing", None, False, False, None @@ -676,7 +675,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus Input("model-temp", "value"), prevent_initial_call=True, ) -def activate_runMALA_button(click, disabled ,model, temp): +def activate_runMALA_button(click, disabled, model, temp): print(dash.callback_context.triggered_id, "and", disabled) if dash.callback_context.triggered_id == "run-mala" and disabled: raise PreventUpdate @@ -706,12 +705,12 @@ def activate_runMALA_button(click, disabled ,model, temp): def open_UP_MODAL(upload, edit_input, page_state, data): print("OPT modal opener triggered by: ", dash.callback_context.triggered_id) if ( - dash.callback_context.triggered_id == "page_state" and page_state == "plotting" + dash.callback_context.triggered_id == "page_state" and page_state == "plotting" ) or dash.callback_context.triggered_id == "df_store": return False elif ( - dash.callback_context.triggered_id == "UP_STORE" - or dash.callback_context.triggered_id == "edit-input" + dash.callback_context.triggered_id == "UP_STORE" + or dash.callback_context.triggered_id == "edit-input" ) and upload is not None: return True else: @@ -761,6 +760,7 @@ def init_temp_choice(model_choice): @app.callback( Output("df_store", "data"), + Output("client_df", "data"), Input("run-mala", "n_clicks"), State("model-choice", "value"), State("model-temp", "value"), @@ -906,7 +906,7 @@ def updateDF(trig, model_choice, temp_choice, upload): "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } - return df_store + return df_store, df_store # SC SETTINGS STORING @@ -1180,15 +1180,15 @@ def updateMC0(state, data): prevent_initial_call="initial_duplicate", ) def updatePlot( - settings, - cam_default, - cam_xy, - cam_xz, - cam_yz, - stored_cam_settings, - f_data, - fig, - boundaries_fig, + settings, + cam_default, + cam_xy, + cam_xz, + cam_yz, + stored_cam_settings, + f_data, + fig, + boundaries_fig, ): print("OPT update-Plot-trigger: ", dash.callback_context.triggered_id) # TODO: make this function more efficient @@ -1202,9 +1202,8 @@ def updatePlot( # Last Camera-Pos new_cam = stored_cam_settings - # INIT PLOT - if dash.callback_context.triggered[0]["prop_id"] == ".": + if dash.callback_context.triggered[0]["prop_id"] == "." or dash.callback_context.triggered == "df_store": print("INIT Plot") # Our main figure = scatter plot @@ -1346,8 +1345,8 @@ def updatePlot( """ - # TODO optimize by using relayout to update camera instead of cam_store (or smth else entirely) +# TODO Rewrite this as clientside callback @app.callback( Output("scatter-plot", "figure"), # Tools @@ -1428,7 +1427,6 @@ def slicePlot( return patched_fig - @app.callback( Output("orientation", "figure"), Input("cam_store", "data"), diff --git a/src/components/footer.py b/src/components/footer.py index b8239e6..34d96b6 100644 --- a/src/components/footer.py +++ b/src/components/footer.py @@ -57,7 +57,7 @@ style={"text-align": "center", "padding": 3, "font-size": "0.85em"}, ) ], - style={"font-weight": "bold"}, + style={"fontWeight": "bold"}, ) row2 = html.Tr( [ @@ -164,7 +164,7 @@ style={ "height": "min-content", "width": "max-content", - "border-radius": "5px", + "borderRadius": "5px", "background-color": "rgba(248, 249, 250, 1)", "left": "0", "right": "0", diff --git a/src/components/main.py b/src/components/main.py index 037bdb9..4bfc85e 100644 --- a/src/components/main.py +++ b/src/components/main.py @@ -166,7 +166,7 @@ style={ "background-color": "rgba(248, 249, 250, 1)", "width": "min-content", - "align-content": "center", + "alignContent": "center", "margin-top": "1.5rem", }, ), diff --git a/src/components/menu.py b/src/components/menu.py index dc0dfd5..fe79d3b 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -131,8 +131,9 @@ dbc.Stack( [ html.Div( - dbc.Spinner( + dbc.Spinner([ dcc.Store(id="df_store"), + dcc.Store(id="client_df")], size="sm", color="success", # Spinner awaits change here ), @@ -147,7 +148,7 @@ color="success", outline=True, ), - style={"justify-content": "center"}, + style={"justifyContent": "center"}, ), ], id="upload-modal", @@ -244,7 +245,7 @@ id="edit-input", color="success", style={ - "line-height": "0.85em", + "lineHeight": "0.85em", "height": "min-content", "width": "100%", "font-size": "0.85em", @@ -255,7 +256,7 @@ id="reset-data", color="danger", style={ - "line-height": "0.85em", + "lineHeight": "0.85em", "height": "min-content", "width": "100%", "font-size": "0.85em", @@ -290,10 +291,10 @@ "width": "12rem", "margin-top": "3rem", "left": "0", - "border-top-right-radius": "5px", - "border-bottom-right-radius": "5px", + "borderTopRightRadius": "5px", + "borderBottomRightRadius": "5px", "height": "min-content", - "box-shadow": "rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px", + "boxShadow": "rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px", }, ) ] diff --git a/src/components/settings.py b/src/components/settings.py index 9518dc7..d9e6310 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -122,9 +122,9 @@ "height": "min-content", "margin-top": "3em", "margin-right": "0", - "border-top-left-radius": "5px", - "border-bottom-left-radius": "5px", - "box-shadow": "rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px", + "borderTopLeftRadius": "5px", + "borderBottomLeftRadius": "5px", + "boxShadow": "rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px", }, scrollable=True, backdrop=False, From 82c40ae59d6eb0b031268814525b570d6059e1b6 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 31 Dec 2023 22:25:47 +0100 Subject: [PATCH 080/153] Introducing clientside callback for update_tools (wip) || removed print statements --- src/app.py | 462 +++++++++++++++++++++--------------- src/components/main.py | 2 +- src/components/menu.py | 2 + src/utils/mala_inference.py | 2 - 4 files changed, 273 insertions(+), 195 deletions(-) diff --git a/src/app.py b/src/app.py index 8fc21c2..d9f5059 100644 --- a/src/app.py +++ b/src/app.py @@ -6,7 +6,7 @@ import dash_bootstrap_components as dbc from dash.dependencies import Input, Output, State -from dash import dcc, html, Patch, clientside_callback +from dash import Dash, dcc, html, Patch, clientside_callback from dash.exceptions import PreventUpdate # utils @@ -86,7 +86,7 @@ """ """ -app = dash.Dash( +app = Dash( __name__, external_stylesheets=[dbc.icons.BOOTSTRAP, dbc.themes.BOOTSTRAP], suppress_callback_exceptions=True, @@ -152,6 +152,86 @@ # get_callbacks(app) +# CLIENTSIDE CALLBACK TEST + +# if data is None: # in case of reset: +# raise PreventUpdate +# else: +# df = pd.DataFrame(data["MALA_DF"]["scatter"]) +# +# return ( +# 0, +# len(np.unique(df["x"])) - 1, +# 1, +# 0, +# len(np.unique(df["y"])) - 1, +# 1, +# 0, +# len(np.unique(df["z"])) - 1, +# 1, +# 0, +# len(np.unique(df["val"])) - 1, +# 1, +# ) + +# +# if (Object. is (data, null)) { +# console.log("data is null") +# } else { +# data = data["MALA_DF"]["default"] +# x_unique = data["x"].filter((value, index, array) = > array.indexOf(value) == = index); +# y_unique = data["y"].filter((value, index, array) = > array.indexOf(value) == = index); +# z_unique = data["z"].filter((value, index, array) = > array.indexOf(value) == = index); +# dense_unique = data["dense"].filter((value, index, array) = > array.indexOf(value) == = index); +# +# x_step = x_unique.length - 1; +# y_step = y_unique.length - 1; +# z_step = z_unique.length - 1; +# dense_step = dense_unique.length - 1; +# +# console.log(x_step); +# +# output =[0, x_step, 1, 0, y_step, 1, 0, z_step, 1, 0, dense_step, 1]; +# }; + +clientside_callback( + ''' + function(data) { + console.log("tools updated"); + output = [0, 1, 0.5, 0, 1, 0.5, 0, 1, 0.5, 0, 1, 0.5]; + + + + return output + } + ''', + Output("range-slider-cs-x", "min"), + Output("range-slider-cs-x", "max"), + Output("range-slider-cs-x", "step"), + Output("range-slider-cs-y", "min"), + Output("range-slider-cs-y", "max"), + Output("range-slider-cs-y", "step"), + Output("range-slider-cs-z", "min"), + Output("range-slider-cs-z", "max"), + Output("range-slider-cs-z", "step"), + Output("range-slider-dense", "min"), + Output("range-slider-dense", "max"), + Output("range-slider-dense", "step"), + Input("df_store", "data"), + prevent_initial_call=True +) + +@app.callback( + Output("test_div", "children"), + Input("range-slider-cs-x", "min"), + Input("range-slider-cs-x", "max"), + Input("range-slider-cs-x", "step"), + prevent_initial_call=True +) +def print_upd(v1, v2, v3): + print(v1, v2, v3) + + # CALLBACKS & FUNCTIONS # Change of Page_State Store @@ -327,7 +407,7 @@ def toggle_density_sc(n_d, active, bc): prevent_initial_call=True, ) def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): - print("OPT slider reset triggered by: ", dash.callback_context.triggered_id) + # print("OPT slider reset triggered by: ", dash.callback_context.triggered_id) df = pd.DataFrame(data["MALA_DF"]["scatter"]) if dash.callback_context.triggered_id == "reset-cs-x": return ( @@ -358,7 +438,7 @@ def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): [0, len(np.unique(df["val"])) - 1], ) else: - print("STATUS: something unknown triggered slider reset") + # print("STATUS: something unknown triggered slider reset") raise PreventUpdate @@ -379,7 +459,7 @@ def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): ) def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): # user_in is the camera position set by mouse movement, it has to be updated on every mouse input on the fig - print("OPT cam_store triggered by: ", dash.callback_context.triggered_id) + # print("OPT cam_store triggered by: ", dash.callback_context.triggered_id) # set stored_cam_setting according to which button was last pressed if dash.callback_context.triggered_id[0:-4] == "default": return dict( @@ -415,7 +495,7 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): return user_in["scene.camera"] # stops the update in case the callback is triggered by zooming/smth else else: - print("unknown trigger caused cam_pos_update") + # print("unknown trigger caused cam_pos_update") raise PreventUpdate # Feels very unelegant -> this is always run twice when switching to scatter for example @@ -433,7 +513,7 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): prevent_initial_call=True, ) def updatePageState(trig1, state): - print("OPT page state triggered by: ", dash.callback_context.triggered_id) + # print("OPT page state triggered by: ", dash.callback_context.triggered_id) new_state = "landing" if dash.callback_context.triggered_id == "df_store": if trig1 is not None: @@ -449,7 +529,7 @@ def updatePageState(trig1, state): # DASH-UPLOADER # after file-upload, return upload-status (if successful) and dict with file-path and upload-id (for future verif?) def upload_exception(): - print("excepted file error") + # print("excepted file error") return None, "File not supported", dash.no_update, dash.no_update, "upload-failure" # = FILE NOT SUPPORTED AS ASE INPUT (some formats listed in supported-files for ase are output only. This will only be filtered here) @@ -479,7 +559,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus atoms-preview: Figure previewing ASE-read Atoms upload-data: Changing border-color of this component according to upload-status """ - print("OPT upload triggered by: ", dash.callback_context.triggered_id) + # print("OPT upload triggered by: ", dash.callback_context.triggered_id) UP_STORE = { "ID": status.upload_id, "PATH": str(status.latest_file.resolve()), @@ -676,7 +756,6 @@ def upload_callback(status): # <------- NEW: du.UploadStatus prevent_initial_call=True, ) def activate_runMALA_button(click, disabled, model, temp): - print(dash.callback_context.triggered_id, "and", disabled) if dash.callback_context.triggered_id == "run-mala" and disabled: raise PreventUpdate elif dash.callback_context.triggered_id == "run-mala": @@ -703,7 +782,7 @@ def activate_runMALA_button(click, disabled, model, temp): prevent_initial_call=True, ) def open_UP_MODAL(upload, edit_input, page_state, data): - print("OPT modal opener triggered by: ", dash.callback_context.triggered_id) + # print("OPT modal opener triggered by: ", dash.callback_context.triggered_id) if ( dash.callback_context.triggered_id == "page_state" and page_state == "plotting" ) or dash.callback_context.triggered_id == "df_store": @@ -729,7 +808,7 @@ def open_UP_MODAL(upload, edit_input, page_state, data): prevent_initial_call=True, ) def init_temp_choice(model_choice): - print("OPT temp init triggered by: ", dash.callback_context.triggered_id) + # print("OPT temp init triggered by: ", dash.callback_context.triggered_id) if model_choice is None: raise PreventUpdate # splitting string input in substance and (possible) temperature(s) @@ -786,7 +865,7 @@ def updateDF(trig, model_choice, temp_choice, upload): on MALA-call, give ATOMS-objs & model_choice -> returns density data and energy values + a .cube-file """ - print("OPT df-update triggered by: ", dash.callback_context.triggered_id) + # print("OPT df-update triggered by: ", dash.callback_context.triggered_id) if upload is None: raise PreventUpdate model_temp_path = {"name": model_choice, "temperature": float(temp_choice)} @@ -797,12 +876,12 @@ def updateDF(trig, model_choice, temp_choice, upload): # (a) GET DATA FROM MALA (/ inference script) - print( - "Running MALA-Inference. Passing: ", - read_atoms, - " and model-choice: ", - model_temp_path, - ) + # print( + # "Running MALA-Inference. Passing: ", + # read_atoms, + # " and model-choice: ", + # model_temp_path, + # ) mala_data = run_mala_prediction(read_atoms, model_temp_path) # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) @@ -921,7 +1000,7 @@ def updateDF(trig, model_choice, temp_choice, upload): Input("cell-boundaries", "value"), ) def update_settings_store(size, outline, atoms, opac, saved, cell): - print("OPT settings-store-update triggered by: ", dash.callback_context.triggered_id) + # print("OPT settings-store-update triggered by: ", dash.callback_context.triggered_id) if saved is None: # default settings settings = { @@ -962,180 +1041,179 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): # END UPDATE FOR STORED DATA - -@app.callback( - [ - Output("range-slider-cs-x", "min"), - Output("range-slider-cs-x", "max"), - Output("range-slider-cs-x", "step"), - Output("range-slider-cs-y", "min"), - Output("range-slider-cs-y", "max"), - Output("range-slider-cs-y", "step"), - Output("range-slider-cs-z", "min"), - Output("range-slider-cs-z", "max"), - Output("range-slider-cs-z", "step"), - Output("range-slider-dense", "min"), - Output("range-slider-dense", "max"), - Output("range-slider-dense", "step"), - ], - [ - Input("df_store", "data"), - ], -) -def update_tools(data): - print("OPT tools-update triggered by: ", dash.callback_context.triggered_id) - if data is None: # in case of reset: - raise PreventUpdate - else: - df = pd.DataFrame(data["MALA_DF"]["scatter"]) - - return ( - 0, - len(np.unique(df["x"])) - 1, - 1, - 0, - len(np.unique(df["y"])) - 1, - 1, - 0, - len(np.unique(df["z"])) - 1, - 1, - 0, - len(np.unique(df["val"])) - 1, - 1, - ) +# @app.callback( +# [ +# Output("range-slider-cs-x", "min"), +# Output("range-slider-cs-x", "max"), +# Output("range-slider-cs-x", "step"), +# Output("range-slider-cs-y", "min"), +# Output("range-slider-cs-y", "max"), +# Output("range-slider-cs-y", "step"), +# Output("range-slider-cs-z", "min"), +# Output("range-slider-cs-z", "max"), +# Output("range-slider-cs-z", "step"), +# Output("range-slider-dense", "min"), +# Output("range-slider-dense", "max"), +# Output("range-slider-dense", "step"), +# ], +# [ +# Input("df_store", "data"), +# ], +# ) +# def update_tools(data): +# # print("OPT tools-update triggered by: ", dash.callback_context.triggered_id) +# if data is None: # in case of reset: +# raise PreventUpdate +# else: +# df = pd.DataFrame(data["MALA_DF"]["scatter"]) +# +# return ( +# 0, +# len(np.unique(df["x"])) - 1, +# 1, +# 0, +# len(np.unique(df["y"])) - 1, +# 1, +# 0, +# len(np.unique(df["z"])) - 1, +# 1, +# 0, +# len(np.unique(df["val"])) - 1, +# 1, +# ) # TODO: maybe use popover instead of tooltip # Updating slider-range indicators X -@app.callback( - Output("x-lower-bound", "children"), - Output("x-higher-bound", "children"), - Output("x-lower-bound", "trigger"), # unused - doesn't seem to be editable on CB - Input("range-slider-cs-x", "value"), - Input("range-slider-cs-x", "disabled"), - State("df_store", "data"), - State("x-lower-bound", "trigger"), # unused - needed for see above -) -def update_slider_bound_indicators_X(value, disabled, data, trigger): - print("OPT slider-bound-x-update triggered by: ", dash.callback_context.triggered_id) - if data is None: # in case of reset: - raise PreventUpdate - - # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param - if disabled: - trigger = None - else: - trigger = "hover" - - dfX = pd.DataFrame(data["MALA_DF"]["scatter"])["x"] - - if value is None: - lower = round(min(dfX), ndigits=5) - higher = round(max(dfX), ndigits=5) - else: - lowB, highB = value - lower = round(np.unique(dfX)[lowB], ndigits=5) - higher = round(np.unique(dfX)[highB], ndigits=5) - return lower, higher, trigger +# @app.callback( +# Output("x-lower-bound", "children"), +# Output("x-higher-bound", "children"), +# Output("x-lower-bound", "trigger"), # unused - doesn't seem to be editable on CB +# Input("range-slider-cs-x", "value"), +# Input("range-slider-cs-x", "disabled"), +# State("df_store", "data"), +# State("x-lower-bound", "trigger"), # unused - needed for see above +# ) +# def update_slider_bound_indicators_X(value, disabled, data, trigger): +# # print("OPT slider-bound-x-update triggered by: ", dash.callback_context.triggered_id) +# if data is None: # in case of reset: +# raise PreventUpdate +# +# # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param +# if disabled: +# trigger = None +# else: +# trigger = "hover" +# +# dfX = pd.DataFrame(data["MALA_DF"]["scatter"])["x"] +# +# if value is None: +# lower = round(min(dfX), ndigits=5) +# higher = round(max(dfX), ndigits=5) +# else: +# lowB, highB = value +# lower = round(np.unique(dfX)[lowB], ndigits=5) +# higher = round(np.unique(dfX)[highB], ndigits=5) +# return lower, higher, trigger # Updating slider-range indicators Y -@app.callback( - Output("y-lower-bound", "children"), - Output("y-higher-bound", "children"), - Output("y-lower-bound", "trigger"), - Input("range-slider-cs-y", "value"), - Input("range-slider-cs-y", "disabled"), - State("df_store", "data"), - State("y-lower-bound", "trigger"), -) -def update_slider_bound_indicators_Y(value, disabled, data, trigger): - print("OPT slider-bound-y-update triggered by: ", dash.callback_context.triggered_id) - if data is None: # in case of reset: - raise PreventUpdate - - # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param - if disabled: - trigger = None - else: - trigger = "hover" - - dfY = pd.DataFrame(data["MALA_DF"]["scatter"])["y"] - - if value is None: - lower = round(min(dfY), ndigits=5) - higher = round(max(dfY), ndigits=5) - else: - lowB, highB = value - lower = round(np.unique(dfY)[lowB], ndigits=5) - higher = round(np.unique(dfY)[highB], ndigits=5) - return lower, higher, trigger +# @app.callback( +# Output("y-lower-bound", "children"), +# Output("y-higher-bound", "children"), +# Output("y-lower-bound", "trigger"), +# Input("range-slider-cs-y", "value"), +# Input("range-slider-cs-y", "disabled"), +# State("df_store", "data"), +# State("y-lower-bound", "trigger"), +# ) +# def update_slider_bound_indicators_Y(value, disabled, data, trigger): +# # print("OPT slider-bound-y-update triggered by: ", dash.callback_context.triggered_id) +# if data is None: # in case of reset: +# raise PreventUpdate +# +# # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param +# if disabled: +# trigger = None +# else: +# trigger = "hover" +# +# dfY = pd.DataFrame(data["MALA_DF"]["scatter"])["y"] +# +# if value is None: +# lower = round(min(dfY), ndigits=5) +# higher = round(max(dfY), ndigits=5) +# else: +# lowB, highB = value +# lower = round(np.unique(dfY)[lowB], ndigits=5) +# higher = round(np.unique(dfY)[highB], ndigits=5) +# return lower, higher, trigger # Updating slider-range indicators Z -@app.callback( - Output("z-lower-bound", "children"), - Output("z-higher-bound", "children"), - Output("z-lower-bound", "trigger"), - Input("range-slider-cs-z", "value"), - Input("range-slider-cs-z", "disabled"), - State("df_store", "data"), - State("z-lower-bound", "trigger"), -) -def update_slider_bound_indicators_Z(value, disabled, data, trigger): - print("OPT slider-bound-z-update triggered by: ", dash.callback_context.triggered_id) - if data is None: # in case of reset: - raise PreventUpdate - - # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param - if disabled: - trigger = None - else: - trigger = "hover" - - dfZ = pd.DataFrame(data["MALA_DF"]["scatter"])["z"] - - if value is None: - lower = round(min(dfZ), ndigits=5) - higher = round(max(dfZ), ndigits=5) - else: - lowB, highB = value - lower = round(np.unique(dfZ)[lowB], ndigits=5) - higher = round(np.unique(dfZ)[highB], ndigits=5) - return lower, higher, trigger +# @app.callback( +# Output("z-lower-bound", "children"), +# Output("z-higher-bound", "children"), +# Output("z-lower-bound", "trigger"), +# Input("range-slider-cs-z", "value"), +# Input("range-slider-cs-z", "disabled"), +# State("df_store", "data"), +# State("z-lower-bound", "trigger"), +# ) +# def update_slider_bound_indicators_Z(value, disabled, data, trigger): +# # print("OPT slider-bound-z-update triggered by: ", dash.callback_context.triggered_id) +# if data is None: # in case of reset: +# raise PreventUpdate +# +# # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param +# if disabled: +# trigger = None +# else: +# trigger = "hover" +# +# dfZ = pd.DataFrame(data["MALA_DF"]["scatter"])["z"] +# +# if value is None: +# lower = round(min(dfZ), ndigits=5) +# higher = round(max(dfZ), ndigits=5) +# else: +# lowB, highB = value +# lower = round(np.unique(dfZ)[lowB], ndigits=5) +# higher = round(np.unique(dfZ)[highB], ndigits=5) +# return lower, higher, trigger # Updating slider-range indicators density -@app.callback( - Output("dense-lower-bound", "children"), - Output("dense-higher-bound", "children"), - Output("dense-lower-bound", "trigger"), - Input("range-slider-dense", "value"), - Input("range-slider-dense", "disabled"), - State("df_store", "data"), - State("dense-lower-bound", "trigger"), -) -def update_slider_bound_indicators_density(value, disabled, data, trigger): - print("OPT slider-bound-density-update triggered by: ", dash.callback_context.triggered_id) - if data is None: # in case of reset: - raise PreventUpdate - - # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param - if disabled: - trigger = None - else: - trigger = "hover" - - dfDense = pd.DataFrame(data["MALA_DF"]["scatter"])["val"] - - if value is None: - lower = round(min(dfDense), ndigits=5) - higher = round(max(dfDense), ndigits=5) - else: - lowB, highB = value - lower = round(np.unique(dfDense)[lowB], ndigits=5) - higher = round(np.unique(dfDense)[highB], ndigits=5) - return lower, higher, trigger +# @app.callback( +# Output("dense-lower-bound", "children"), +# Output("dense-higher-bound", "children"), +# Output("dense-lower-bound", "trigger"), +# Input("range-slider-dense", "value"), +# Input("range-slider-dense", "disabled"), +# State("df_store", "data"), +# State("dense-lower-bound", "trigger"), +# ) +# def update_slider_bound_indicators_density(value, disabled, data, trigger): +# # print("OPT slider-bound-density-update triggered by: ", dash.callback_context.triggered_id) +# if data is None: # in case of reset: +# raise PreventUpdate +# +# # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param +# if disabled: +# trigger = None +# else: +# trigger = "hover" +# +# dfDense = pd.DataFrame(data["MALA_DF"]["scatter"])["val"] +# +# if value is None: +# lower = round(min(dfDense), ndigits=5) +# higher = round(max(dfDense), ndigits=5) +# else: +# lowB, highB = value +# lower = round(np.unique(dfDense)[lowB], ndigits=5) +# higher = round(np.unique(dfDense)[highB], ndigits=5) +# return lower, higher, trigger # LAYOUT CALLBACKS @@ -1149,7 +1227,7 @@ def update_slider_bound_indicators_density(value, disabled, data, trigger): prevent_initial_call=True, ) def updateMC0(state, data): - print("OPT update mc0 triggered by: ", dash.callback_context.triggered_id) + # print("OPT update mc0 triggered by: ", dash.callback_context.triggered_id) if data is None or state == "landing": return main.landing @@ -1190,7 +1268,7 @@ def updatePlot( fig, boundaries_fig, ): - print("OPT update-Plot-trigger: ", dash.callback_context.triggered_id) + # print("OPT update-Plot-trigger: ", dash.callback_context.triggered_id) # TODO: make this function more efficient patched_fig = Patch() @@ -1204,7 +1282,7 @@ def updatePlot( # INIT PLOT if dash.callback_context.triggered[0]["prop_id"] == "." or dash.callback_context.triggered == "df_store": - print("INIT Plot") + # print("INIT Plot") # Our main figure = scatter plot df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) @@ -1271,7 +1349,7 @@ def updatePlot( # SETTINGS elif dash.callback_context.triggered_id == "sc_settings": - print("PLOT-Settings") + # print("PLOT-Settings") patched_fig["data"][0]["marker"]["line"] = settings["outline"] patched_fig["data"][0]["marker"]["size"] = settings["size"] patched_fig["data"][0]["marker"]["opacity"] = settings["opac"] @@ -1284,7 +1362,7 @@ def updatePlot( # CAMERA elif "cam" in dash.callback_context.triggered_id: - print("PLOT-Cqm") + # print("PLOT-Cqm") if dash.callback_context.triggered_id == "default-cam": new_cam = dict( up=dict(x=0, y=0, z=1), @@ -1309,7 +1387,7 @@ def updatePlot( center=dict(x=0, y=0, z=0), eye=dict(x=3.00, y=0, z=0), ) - print("patched cam") + # print("patched cam") patched_fig["layout"]["scene"]["camera"] = new_cam """ @@ -1375,7 +1453,7 @@ def slicePlot( f_data, cam, ): - print("OPT slicePlot triggered: ", dash.callback_context.triggered_id) + # print("OPT slicePlot triggered: ", dash.callback_context.triggered_id) if f_data is None: raise PreventUpdate @@ -1433,7 +1511,7 @@ def slicePlot( prevent_initial_call=True, ) def updateOrientation(saved): - print("OPT Orientation update triggered by: ", dash.callback_context.triggered_id) + # print("OPT Orientation update triggered by: ", dash.callback_context.triggered_id) eye = saved["eye"] # TODO make zoom-level static @@ -1453,7 +1531,7 @@ def updateOrientation(saved): prevent_initial_call=True, ) def update_footer(f_data, state): - print("OPT update footer triggered by: ", dash.callback_context.triggered_id) + # print("OPT update footer triggered by: ", dash.callback_context.triggered_id) if state == "landing": raise PreventUpdate @@ -1521,7 +1599,7 @@ def update_footer(f_data, state): prevent_initial_call=True, ) def updateSettings(run_mala): - print("OPT settings-update triggered by: ", dash.callback_context.triggered_id) + # print("OPT settings-update triggered by: ", dash.callback_context.triggered_id) return ( "Size", {"visibility": "visible"}, @@ -1551,7 +1629,7 @@ def toggle_settings_bar(page_state, n1, is_open): prevent_initial_call=True, ) def toggle_settings_button(state): - print("OPT settings-button toggled by: ", dash.callback_context.triggered_id) + # print("OPT settings-button toggled by: ", dash.callback_context.triggered_id) if state == "plotting": return { "visibility": "visible", diff --git a/src/components/main.py b/src/components/main.py index 4bfc85e..7834126 100644 --- a/src/components/main.py +++ b/src/components/main.py @@ -149,7 +149,7 @@ dbc.Button( html.P( "Tools", - style={"line-height": "0.65em", "font-size": "0.65em"}, + style={"lineHeight": "0.65em", "font-size": "0.65em"}, ), id="open-sc-tools", style={"width": "5em", "height": "1.2em"}, diff --git a/src/components/menu.py b/src/components/menu.py index fe79d3b..7abb7cc 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -172,6 +172,8 @@ """, style={"text-align": "center"}, ), + dbc.Button(id="test_button"), + html.Div(id="test_div") ], className="logo", ), diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index 72e6509..4e76fb8 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -72,8 +72,6 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, "voxel": ldos_calculator.voxel, "grid_dimensions": ldos_calculator.grid_dimensions, } - print(results["voxel"]) - print(results["grid_dimensions"]) return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( From 5496e9995bcabce16bc1d7168d53f906b7a4db79 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 1 Jan 2024 17:16:27 +0100 Subject: [PATCH 081/153] working on clientside callback --- malaWeb.egg-info/PKG-INFO | 7 ---- malaWeb.egg-info/SOURCES.txt | 7 ---- malaWeb.egg-info/dependency_links.txt | 1 - malaWeb.egg-info/requires.txt | 11 ------ malaWeb.egg-info/top_level.txt | 1 - requirements.txt | 8 ++-- src/app.py | 39 ++++++++++--------- src/components/footer.py | 4 +- src/components/main.py | 20 +++++----- src/components/menu.py | 38 +++++++++--------- src/components/settings.py | 32 +++++++-------- src/components/tools.py | 2 +- tatus | 56 --------------------------- 13 files changed, 72 insertions(+), 154 deletions(-) delete mode 100644 malaWeb.egg-info/PKG-INFO delete mode 100644 malaWeb.egg-info/SOURCES.txt delete mode 100644 malaWeb.egg-info/dependency_links.txt delete mode 100644 malaWeb.egg-info/requires.txt delete mode 100644 malaWeb.egg-info/top_level.txt delete mode 100644 tatus diff --git a/malaWeb.egg-info/PKG-INFO b/malaWeb.egg-info/PKG-INFO deleted file mode 100644 index 33d43aa..0000000 --- a/malaWeb.egg-info/PKG-INFO +++ /dev/null @@ -1,7 +0,0 @@ -Metadata-Version: 2.1 -Name: malaWeb -Version: 0.1 -Summary: Web app to visualize on-the-fly MALA prediction -Home-page: https://github.com/mala-project/malaWeb/tree/main -Author: Maximilian Wenger -Author-email: wengmax@proton.me diff --git a/malaWeb.egg-info/SOURCES.txt b/malaWeb.egg-info/SOURCES.txt deleted file mode 100644 index c40d87b..0000000 --- a/malaWeb.egg-info/SOURCES.txt +++ /dev/null @@ -1,7 +0,0 @@ -README.md -setup.py -malaWeb.egg-info/PKG-INFO -malaWeb.egg-info/SOURCES.txt -malaWeb.egg-info/dependency_links.txt -malaWeb.egg-info/requires.txt -malaWeb.egg-info/top_level.txt \ No newline at end of file diff --git a/malaWeb.egg-info/dependency_links.txt b/malaWeb.egg-info/dependency_links.txt deleted file mode 100644 index 8b13789..0000000 --- a/malaWeb.egg-info/dependency_links.txt +++ /dev/null @@ -1 +0,0 @@ - diff --git a/malaWeb.egg-info/requires.txt b/malaWeb.egg-info/requires.txt deleted file mode 100644 index 6783db7..0000000 --- a/malaWeb.egg-info/requires.txt +++ /dev/null @@ -1,11 +0,0 @@ -ase -dash>=2.13.0 -dash_bootstrap_components>=1.4.1 -dash_uploader==0.7.0a1 -numpy -pandas -plotly>=5.14.0 -setuptools -packaging==21.0.0 -orjson -dash-extensions diff --git a/malaWeb.egg-info/top_level.txt b/malaWeb.egg-info/top_level.txt deleted file mode 100644 index 8b13789..0000000 --- a/malaWeb.egg-info/top_level.txt +++ /dev/null @@ -1 +0,0 @@ - diff --git a/requirements.txt b/requirements.txt index 7ce1991..e1e7189 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,11 +1,11 @@ -ase +ase~=3.22.1 dash>=2.13.0 dash_bootstrap_components>=1.4.1 dash_uploader==0.7.0a1 -numpy -pandas +numpy~=1.26.2 +pandas~=2.1.3 plotly>=5.14.0 -setuptools +setuptools~=68.0.0 packaging==21.0.0 orjson dash-extensions \ No newline at end of file diff --git a/src/app.py b/src/app.py index d9f5059..f763466 100644 --- a/src/app.py +++ b/src/app.py @@ -142,7 +142,7 @@ html.Div(skel_layout, id="content-layout"), ], fluid=True, - style={"height": "100vh", "width": "100vw", "background-color": "#023B59"}, + style={"height": "100vh", "width": "100vw", "backgroundColor": "#023B59"}, ) app.layout = p_layout_landing @@ -197,26 +197,26 @@ clientside_callback( ''' function(data) { - console.log("tools updated"); - output = [0, 1, 0.5, 0, 1, 0.5, 0, 1, 0.5, 0, 1, 0.5]; - + console.log("update tools"); + var output = [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; + console.log(output); return output } ''', - Output("range-slider-cs-x", "min"), - Output("range-slider-cs-x", "max"), - Output("range-slider-cs-x", "step"), - Output("range-slider-cs-y", "min"), - Output("range-slider-cs-y", "max"), - Output("range-slider-cs-y", "step"), - Output("range-slider-cs-z", "min"), - Output("range-slider-cs-z", "max"), - Output("range-slider-cs-z", "step"), - Output("range-slider-dense", "min"), - Output("range-slider-dense", "max"), - Output("range-slider-dense", "step"), + Output("range-slider-cs-x", "min", allow_duplicate=True), + Output("range-slider-cs-x", "max", allow_duplicate=True), + Output("range-slider-cs-x", "step", allow_duplicate=True), + Output("range-slider-cs-y", "min", allow_duplicate=True), + Output("range-slider-cs-y", "max", allow_duplicate=True), + Output("range-slider-cs-y", "step", allow_duplicate=True), + Output("range-slider-cs-z", "min", allow_duplicate=True), + Output("range-slider-cs-z", "max", allow_duplicate=True), + Output("range-slider-cs-z", "step", allow_duplicate=True), + Output("range-slider-dense", "min", allow_duplicate=True), + Output("range-slider-dense", "max", allow_duplicate=True), + Output("range-slider-dense", "step", allow_duplicate=True), Input("df_store", "data"), prevent_initial_call=True ) @@ -245,6 +245,7 @@ def print_upd(v1, v2, v3): prevent_initial_call=True, ) def click_reset(click): + print("df update by reset") return "landing", None, False, False, None @@ -865,7 +866,7 @@ def updateDF(trig, model_choice, temp_choice, upload): on MALA-call, give ATOMS-objs & model_choice -> returns density data and energy values + a .cube-file """ - # print("OPT df-update triggered by: ", dash.callback_context.triggered_id) + print("OPT df-update triggered by: ", dash.callback_context.triggered_id) if upload is None: raise PreventUpdate model_temp_path = {"name": model_choice, "temperature": float(temp_choice)} @@ -1603,7 +1604,7 @@ def updateSettings(run_mala): return ( "Size", {"visibility": "visible"}, - {"visibility": "visible", "width": "5em", "margin-left": "0.25em"}, + {"visibility": "visible", "width": "5em", "marginLeft": "0.25em"}, ) @@ -1633,7 +1634,7 @@ def toggle_settings_button(state): if state == "plotting": return { "visibility": "visible", - "margin-top": "40vh", + "marginTop": "40vh", "position": "absolute", "right": "0", } diff --git a/src/components/footer.py b/src/components/footer.py index 34d96b6..d51f59b 100644 --- a/src/components/footer.py +++ b/src/components/footer.py @@ -15,7 +15,7 @@ dbc.Button( html.P( "Energy / Density of State", - style={"line-height": "0.65em", "font-size": "0.65em"}, + style={"lineHeight": "0.65em", "font-size": "0.65em"}, ), id="open-bot", style={ @@ -23,7 +23,7 @@ "height": "1.2em", "position": "absolute", "left": "50%", - "-webkit-transform": "translateX(-50%)", + "WebkitTransform": "translateX(-50%)", "transform": "translateX(-50%)", "bottom": "0.5em", }, diff --git a/src/components/main.py b/src/components/main.py index 7834126..1782595 100644 --- a/src/components/main.py +++ b/src/components/main.py @@ -53,8 +53,8 @@ "width": "3em", "background": "#f8f9fa", "position": "fixed", - "margin-top": "75vh", - "margin-right": "0.5vw", + "marginTop": "75vh", + "marginRight": "0.5vw", } # Figs as prep for Plot @@ -149,7 +149,7 @@ dbc.Button( html.P( "Tools", - style={"lineHeight": "0.65em", "font-size": "0.65em"}, + style={"lineHeight": "0.65em", "fontSize": "0.65em"}, ), id="open-sc-tools", style={"width": "5em", "height": "1.2em"}, @@ -157,17 +157,17 @@ ), ], justify="center", - style={"text-align": "center"}, + style={"textAlign": "center"}, ), # Collapsable containing 4 Rangesliders - dbc.Row(plot_tools, style={"margin-top": "1em"}), + dbc.Row(plot_tools, style={"marginTop": "1em"}), ] ), style={ - "background-color": "rgba(248, 249, 250, 1)", + "backgroundColor": "rgba(248, 249, 250, 1)", "width": "min-content", "alignContent": "center", - "margin-top": "1.5rem", + "marginTop": "1.5rem", }, ), ] @@ -186,12 +186,12 @@ style={ "width": "30%", "display": "block", - "margin-left": "auto", - "margin-right": "auto", + "marginLeft": "auto", + "marginRight": "auto", }, ), ] ), ], - style={"width": "content-min", "margin-top": "20vh"}, + style={"width": "content-min", "marginTop": "20vh"}, ) diff --git a/src/components/menu.py b/src/components/menu.py index 7abb7cc..9488940 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -23,7 +23,7 @@ ">", id="open-menu-button", n_clicks=0, - style={"margin-top": "40vh", "position": "absolute", "left": "0"}, + style={"marginTop": "40vh", "position": "absolute", "left": "0"}, ) @@ -65,7 +65,7 @@ id="open-atom-list", n_clicks=0, ), - style={"text-align": "center"}, + style={"textAlign": "center"}, ), dbc.Collapse( dbc.Card( @@ -81,7 +81,7 @@ is_open=False, ), dcc.Graph(id="atoms-preview"), - html.Hr(style={"margin-bottom": "1rem", "margin-top": "1rem"}), + html.Hr(style={"marginBottom": "1rem", "marginTop": "1rem"}), html.P("Choose the model that MALA should use for calculations"), dbc.Row( [ @@ -92,7 +92,7 @@ value=None, placeholder="-", optionHeight=45, - style={"font-size": "0.95em"}, + style={"fontSize": "0.95em"}, ), width=9, ), @@ -107,7 +107,7 @@ ), width=2, ), - dbc.Col(html.P("K", style={"margin-top": "0.5rem"}), width=1), + dbc.Col(html.P("K", style={"marginTop": "0.5rem"}), width=1), ], className="g-1", ), @@ -170,14 +170,14 @@ children=""" Framework for machine learning materials properties from first-principles data. """, - style={"text-align": "center"}, + style={"textAlign": "center"}, ), dbc.Button(id="test_button"), html.Div(id="test_div") ], className="logo", ), - html.Hr(style={"margin-bottom": "2rem", "margin-top": "1rem", "width": "5rem"}), + html.Hr(style={"marginBottom": "2rem", "marginTop": "1rem", "width": "5rem"}), dbc.Card( html.H6( children="File-Upload", @@ -185,7 +185,7 @@ id="open-upload", n_clicks=0, ), - style={"text-align": "center"}, + style={"textAlign": "center"}, ), dbc.Collapse( dbc.Card( @@ -196,7 +196,7 @@ children=""" Upload atom-positions via file! """, - style={"text-align": "center", "font-size": "0.85em"}, + style={"textAlign": "center", "fontSize": "0.85em"}, ), html.Div( children=""" @@ -204,9 +204,9 @@ """, id="supported-files", style={ - "text-align": "center", - "font-size": "0.6em", - "text-decoration": "underline", + "textAlign": "center", + "fontSize": "0.6em", + "textDecoration": "underline", }, ), html.Br(), @@ -215,7 +215,7 @@ "ASE supports the following file-formats: " + str(ase.io.formats.ioformats.keys())[11:-2] ), - style={"font-size": "0.6em"}, + style={"fontSize": "0.6em"}, target="supported-files", trigger="legacy", ), @@ -231,14 +231,14 @@ id="output-upload-state", style={ "margin": "2px", - "font-size": "0.85em", + "fontSize": "0.85em", "textAlign": "center", }, ), html.Hr( style={ - "margin-bottom": "1rem", - "margin-top": "1rem", + "marginBottom": "1rem", + "marginTop": "1rem", "width": "5rem", } ), @@ -250,7 +250,7 @@ "lineHeight": "0.85em", "height": "min-content", "width": "100%", - "font-size": "0.85em", + "fontSize": "0.85em", }, ), dbc.Button( @@ -261,7 +261,7 @@ "lineHeight": "0.85em", "height": "min-content", "width": "100%", - "font-size": "0.85em", + "fontSize": "0.85em", }, ), ], @@ -291,7 +291,7 @@ backdrop=False, style={ "width": "12rem", - "margin-top": "3rem", + "marginTop": "3rem", "left": "0", "borderTopRightRadius": "5px", "borderBottomRightRadius": "5px", diff --git a/src/components/settings.py b/src/components/settings.py index d9e6310..2c2c1ca 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -9,7 +9,7 @@ id="open-settings-button", style={ "visibility": "hidden", - "margin-top": "40vh", + "marginTop": "40vh", "position": "absolute", "right": "0", }, @@ -24,32 +24,32 @@ dbc.Card( dbc.CardBody( [ - html.H6("Camera", style={"font-size": "0.95em"}), + html.H6("Camera", style={"fontSize": "0.95em"}), dbc.ButtonGroup( [ dbc.Button( "Def.", id="default-cam", n_clicks=0, - style={"font-size": "0.85em"}, + style={"fontSize": "0.85em"}, ), dbc.Button( "X-Y", id="x-y-cam", n_clicks=0, - style={"font-size": "0.85em"}, + style={"fontSize": "0.85em"}, ), dbc.Button( "X-Z", id="x-z-cam", n_clicks=0, - style={"font-size": "0.85em"}, + style={"fontSize": "0.85em"}, ), dbc.Button( "Y-Z", id="y-z-cam", n_clicks=0, - style={"font-size": "0.85em"}, + style={"fontSize": "0.85em"}, ), ], vertical=True, @@ -60,22 +60,22 @@ label="Outline", value=True, id="sc-outline", - style={"text-align": "left", "font-size": "0.85em"}, + style={"textAlign": "left", "fontSize": "0.85em"}, ), dbc.Checkbox( label="Atoms", value=True, id="sc-atoms", - style={"text-align": "left", "font-size": "0.85em"}, + style={"textAlign": "left", "fontSize": "0.85em"}, ), dbc.Checkbox( label="Cell", value=True, id="cell-boundaries", - style={"text-align": "left", "font-size": "0.85em"}, + style={"textAlign": "left", "fontSize": "0.85em"}, ), html.Hr(), - html.H6("", id="sz/isosurf-label", style={"font-size": "0.95em"}), + html.H6("", id="sz/isosurf-label", style={"fontSize": "0.95em"}), html.Div( dcc.Slider( 4, @@ -86,10 +86,10 @@ vertical=True, verticalHeight=150, ), - style={"margin-left": "1.2em"}, + style={"marginLeft": "1.2em"}, ), html.Hr(), - html.H6("Opacity", id="opac-label", style={"font-size": "0.95em"}), + html.H6("Opacity", id="opac-label", style={"fontSize": "0.95em"}), dbc.Input( type="number", min=0.1, @@ -97,14 +97,14 @@ step=0.1, id="sc-opac", placeholder="0.1 - 1", - style={"width": "7em", "margin-left": "1.5rem"}, + style={"width": "7em", "marginLeft": "1.5rem"}, size="sm", ), ] ) ), ], - style={"text-align": "center"}, + style={"textAlign": "center"}, ) @@ -120,8 +120,8 @@ style={ "width": "9rem", "height": "min-content", - "margin-top": "3em", - "margin-right": "0", + "marginTop": "3em", + "marginRight": "0", "borderTopLeftRadius": "5px", "borderBottomLeftRadius": "5px", "boxShadow": "rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px", diff --git a/src/components/tools.py b/src/components/tools.py index 26ac152..9ed25eb 100644 --- a/src/components/tools.py +++ b/src/components/tools.py @@ -82,7 +82,7 @@ width=1, ), ], - style={"margin-top": "7px"}, + style={"marginTop": "7px"}, ), # X-Axis dbc.Tooltip( id="x-lower-bound", diff --git a/tatus b/tatus deleted file mode 100644 index deed02d..0000000 --- a/tatus +++ /dev/null @@ -1,56 +0,0 @@ -diff --git a/requirements.txt b/requirements.txt -index bad8e43..7ce1991 100644 ---- a/requirements.txt -+++ b/requirements.txt -@@ -7,3 +7,5 @@ pandas - plotly>=5.14.0 - setuptools - packaging==21.0.0 -+orjson -+dash-extensions -\ No newline at end of file -diff --git a/src/app.py b/src/app.py -index 31dc139..d46a954 100644 ---- a/src/app.py -+++ b/src/app.py -@@ -31,12 +31,9 @@ ATOM_LIMIT = 200 - # TODO implement caching of the dataset to improve performance - # as in: https://dash.plotly.com/performance -  --# TODO: implement patching so that figures are updated, nor recreated -+# TODO: implement patching so that figures are updated, not recreated - # as in: https://dash.plotly.com/partial-properties -  --models = json.load(open("./src/utils/models/model_list.json")) --# "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] -- -  - # Scene-templates for PX-Objects (our 2 plots (1=main, 2=cell-preview)) - templ1 = dict( -diff --git a/src/components/upload.py b/src/components/upload.py -index cda5b13..67e9672 100644 ---- a/src/components/upload.py -+++ b/src/components/upload.py -@@ -6,9 +6,11 @@ import ase.io - import dash_uploader as du - import json -  --models = json.load(open("./src/utils/models/model_list.json")) -- - # CONSTANTS -+# > "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] -+MODELS = json.load(open("./src/utils/models/model_list.json")) -+ -+# > Used for giving out high computation time warning - ATOM_LIMIT = 200 -  - """ -@@ -85,7 +87,7 @@ upload_modal = dbc.Modal( - dbc.Col( - dcc.Dropdown( - id="model-choice", -- options=models, -+ options=MODELS, - value=None, - placeholder="-", - optionHeight=45, From 24b53147522240397addb2239d84e0bffbc5ad27 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Wed, 3 Jan 2024 19:44:42 +0100 Subject: [PATCH 082/153] update clientside callback for update_tools (wip) --- src/app.py | 53 +++++++++++++++++++++++++++++++++++------- src/components/menu.py | 2 +- 2 files changed, 45 insertions(+), 10 deletions(-) diff --git a/src/app.py b/src/app.py index f763466..639f6cc 100644 --- a/src/app.py +++ b/src/app.py @@ -193,16 +193,41 @@ # # output =[0, x_step, 1, 0, y_step, 1, 0, z_step, 1, 0, dense_step, 1]; # }; - +# TODO: find out why df_store is not triggering this CB - maybe bc renderer thinks, the stored obj doesnt change? +# TODO edit button triggers df update?? clientside_callback( ''' - function(data) { + function(time_of_change, click, data) { + let output; + let df; console.log("update tools"); - var output = [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; + output = [0, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; + + if (Object.is(data, null)) { + console.log("data null"); + } else { + console.log("data not null"); + df = data["MALA_DF"]["scatter"]; + + x_unique = data["x"].filter((value, index, array) = > array.indexOf(value) == = index); + y_unique = data["y"].filter((value, index, array) = > array.indexOf(value) == = index); + z_unique = data["z"].filter((value, index, array) = > array.indexOf(value) == = index); + dense_unique = data["dense"].filter((value, index, array) = > array.indexOf(value) == = index); + + x_step = x_unique.length - 1; + y_step = y_unique.length - 1; + z_step = z_unique.length - 1; + dense_step = dense_unique.length - 1; + + console.log(x_step); + + output =[0, x_step, 1, 0, y_step, 1, 0, z_step, 1, 0, dense_step, 1]; + + } console.log(output); - return output + return output; } ''', Output("range-slider-cs-x", "min", allow_duplicate=True), @@ -217,7 +242,9 @@ Output("range-slider-dense", "min", allow_duplicate=True), Output("range-slider-dense", "max", allow_duplicate=True), Output("range-slider-dense", "step", allow_duplicate=True), - Input("df_store", "data"), + Input("df_store", "modified_timestamp"), + Input("test_button", "n_clicks"), + State("df_store", "data"), prevent_initial_call=True ) @@ -230,6 +257,7 @@ ) def print_upd(v1, v2, v3): print(v1, v2, v3) + return [v1, v2, v3] # CALLBACKS & FUNCTIONS @@ -333,7 +361,7 @@ def toggle_bot_canv(open_cl, page_state): State("sc-tools-collapse", "is_open"), prevent_initial_call=True, ) -def toggle_sc_tools(n_sc_s, is_open): +def toggle_tools(n_sc_s, is_open): if n_sc_s: return not is_open @@ -348,6 +376,7 @@ def toggle_sc_tools(n_sc_s, is_open): prevent_initial_call=True, ) def toggle_x_cs(n_x, active, bc): + print("range slider x toggled") if n_x: return not active, not bc @@ -394,7 +423,7 @@ def toggle_density_sc(n_d, active, bc): return True, False, True # active actually is the disabled parameter! - +# TODO this can be included in tools_update @app.callback( Output("range-slider-cs-x", "value"), Output("range-slider-cs-y", "value"), @@ -410,6 +439,7 @@ def toggle_density_sc(n_d, active, bc): def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): # print("OPT slider reset triggered by: ", dash.callback_context.triggered_id) df = pd.DataFrame(data["MALA_DF"]["scatter"]) + print("slider reset triggered") if dash.callback_context.triggered_id == "reset-cs-x": return ( [0, len(np.unique(df["x"])) - 1], @@ -866,9 +896,10 @@ def updateDF(trig, model_choice, temp_choice, upload): on MALA-call, give ATOMS-objs & model_choice -> returns density data and energy values + a .cube-file """ - print("OPT df-update triggered by: ", dash.callback_context.triggered_id) + #print("OPT df-update triggered by: ", dash.callback_context.triggered_id) if upload is None: raise PreventUpdate + print("DF UPDATED") model_temp_path = {"name": model_choice, "temperature": float(temp_choice)} # ASE.reading to receive ATOMS-objs, to pass to MALA-inference @@ -985,7 +1016,7 @@ def updateDF(trig, model_choice, temp_choice, upload): "INPUT_DF": atoms_data.to_dict("records"), "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } - + print("end of DF update") return df_store, df_store @@ -1466,6 +1497,7 @@ def slicePlot( # TOOLS # filter-by-density if slider_range is not None and dense_inactive: # Any slider Input there? Do: + print("density slider: ", slider_range) low, high = slider_range mask = (dfu["val"] >= np.unique(df["val"])[low]) & ( dfu["val"] <= np.unique(df["val"])[high] @@ -1474,6 +1506,7 @@ def slicePlot( # slice X if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: + print("x slider range: ", slider_range_cs_x) low, high = slider_range_cs_x mask = (dfu["x"] >= np.unique(df["x"])[low]) & ( dfu["x"] <= np.unique(df["x"])[high] @@ -1482,6 +1515,7 @@ def slicePlot( # slice Y if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: + print("y slider range: ", slider_range_cs_y) low, high = slider_range_cs_y mask = (dfu["y"] >= np.unique(df["y"])[low]) & ( dfu["y"] <= np.unique(df["y"])[high] @@ -1490,6 +1524,7 @@ def slicePlot( # slice Z if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: + print("z slider range: ", slider_range_cs_z) low, high = slider_range_cs_z mask = (dfu["z"] >= np.unique(df["z"])[low]) & ( dfu["z"] <= np.unique(df["z"])[high] diff --git a/src/components/menu.py b/src/components/menu.py index 9488940..96e9411 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -173,7 +173,7 @@ style={"textAlign": "center"}, ), dbc.Button(id="test_button"), - html.Div(id="test_div") + html.Div(id="test_div", children="TEST") ], className="logo", ), From 2e045e0c087ad242e91ace684401694508237f9c Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Thu, 4 Jan 2024 11:38:38 +0100 Subject: [PATCH 083/153] Fixed upload path --- src/app.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/app.py b/src/app.py index 639f6cc..67e208e 100644 --- a/src/app.py +++ b/src/app.py @@ -95,7 +95,7 @@ app.title = "MALAweb" # Config of upload folder -du.configure_upload(app, r"./src/upload", http_request_handler=None) +du.configure_upload(app, r"./upload", http_request_handler=None) # for publicly hosting this app, add http_request_handler=True and implement as in: # https://github.com/np-8/dash-uploader/blob/dev/docs/dash-uploader.md @@ -606,6 +606,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus UPDATE_TEXT = "Upload successful" UP_STORE["ATOMS"] = r_atoms.todict() # delete uploaded file right after it's read by ASE - could be problematic, will see + # TODO: delete session path either right here, or when session ends (how?) pathlib.Path(str(status.latest_file.resolve())).unlink() if r_atoms.get_global_number_of_atoms() > ATOM_LIMIT: From 3642de18a62286319b07d4206f2c1361da1e54cc Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Thu, 4 Jan 2024 14:29:14 +0100 Subject: [PATCH 084/153] working on clientside callback --- src/app.py | 44 ++++++++++++++++++------------ src/assets/clientside_callbacks.js | 28 +++++++++++++++++++ 2 files changed, 55 insertions(+), 17 deletions(-) create mode 100644 src/assets/clientside_callbacks.js diff --git a/src/app.py b/src/app.py index 639f6cc..453484d 100644 --- a/src/app.py +++ b/src/app.py @@ -197,9 +197,7 @@ # TODO edit button triggers df update?? clientside_callback( ''' - function(time_of_change, click, data) { - let output; - let df; + function(click, data) { console.log("update tools"); output = [0, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; @@ -209,19 +207,32 @@ console.log("data not null"); df = data["MALA_DF"]["scatter"]; - x_unique = data["x"].filter((value, index, array) = > array.indexOf(value) == = index); - y_unique = data["y"].filter((value, index, array) = > array.indexOf(value) == = index); - z_unique = data["z"].filter((value, index, array) = > array.indexOf(value) == = index); - dense_unique = data["dense"].filter((value, index, array) = > array.indexOf(value) == = index); - - x_step = x_unique.length - 1; - y_step = y_unique.length - 1; - z_step = z_unique.length - 1; - dense_step = dense_unique.length - 1; - - console.log(x_step); + let unique_x = []; + let unique_y = []; + let unique_z = []; + let unique_val = []; + for (i = 0; i < df.length; i++) { + unique_x[i] = df[i]["x"]; + unique_y[i] = df[i]["y"]; + unique_z[i] = df[i]["z"]; + unique_val[i] = df[i]["val"]; + } + unique_x = unique_x.filter((value, index, array) => array.indexOf(value) === index); + unique_y = unique_y.filter((value, index, array) => array.indexOf(value) === index); + unique_z = unique_z.filter((value, index, array) => array.indexOf(value) === index); + unique_val = unique_val.filter((value, index, array) => array.indexOf(value) === index); + + console.log(unique_x); + console.log(unique_y); + console.log(unique_z); + console.log(unique_val); + + x_step = unique_x.length - 1; + y_step = unique_y.length - 1; + z_step = unique_z.length - 1; + dense_step = unique_val.length - 1; - output =[0, x_step, 1, 0, y_step, 1, 0, z_step, 1, 0, dense_step, 1]; + output = [0, x_step, 1, 0, y_step, 1, 0, z_step, 1, 0, dense_step, 1] } console.log(output); @@ -242,7 +253,6 @@ Output("range-slider-dense", "min", allow_duplicate=True), Output("range-slider-dense", "max", allow_duplicate=True), Output("range-slider-dense", "step", allow_duplicate=True), - Input("df_store", "modified_timestamp"), Input("test_button", "n_clicks"), State("df_store", "data"), prevent_initial_call=True @@ -1006,7 +1016,7 @@ def updateDF(trig, model_choice, temp_choice, upload): """ # _______________________________________________________________________________________ - + print(mala_data["density"]) df_store = { "MALA_DF": { "default": data0.to_dict("records"), diff --git a/src/assets/clientside_callbacks.js b/src/assets/clientside_callbacks.js new file mode 100644 index 0000000..fcc028e --- /dev/null +++ b/src/assets/clientside_callbacks.js @@ -0,0 +1,28 @@ +window.dash_clientside = Object.assign({}, window.dash_clientside, { + clientside: { + update_slider: function(click, data) { + console.log("update tools"); + output = [0, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; + + if (Object.is(data, null)) { + console.log("data null"); + } else { + console.log("data not null"); + df = data["MALA_DF"]["scatter"]; + let x_unique = []; + for (i = 0; i < df.length; i++) { + console.log(df[i]["x"]); + x_unique[i] = df[i]["x"]; + } + console.log(x_unique); + + + + } + console.log(output); + + + return output; + } + } +}); \ No newline at end of file From 5b5beed30498bac9514ce1f224882246f82f2c60 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Thu, 4 Jan 2024 14:30:16 +0100 Subject: [PATCH 085/153] working external clientside_callback --- src/app.py | 99 +++--------------------------- src/assets/clientside_callbacks.js | 8 +++ src/components/menu.py | 2 +- 3 files changed, 17 insertions(+), 92 deletions(-) create mode 100644 src/assets/clientside_callbacks.js diff --git a/src/app.py b/src/app.py index 67e208e..12ee261 100644 --- a/src/app.py +++ b/src/app.py @@ -5,7 +5,7 @@ import dash import dash_bootstrap_components as dbc -from dash.dependencies import Input, Output, State +from dash.dependencies import Input, Output, State, ClientsideFunction from dash import Dash, dcc, html, Patch, clientside_callback from dash.exceptions import PreventUpdate @@ -154,100 +154,17 @@ # CLIENTSIDE CALLBACK TEST -# if data is None: # in case of reset: -# raise PreventUpdate -# else: -# df = pd.DataFrame(data["MALA_DF"]["scatter"]) -# -# return ( -# 0, -# len(np.unique(df["x"])) - 1, -# 1, -# 0, -# len(np.unique(df["y"])) - 1, -# 1, -# 0, -# len(np.unique(df["z"])) - 1, -# 1, -# 0, -# len(np.unique(df["val"])) - 1, -# 1, -# ) - -# -# if (Object. is (data, null)) { -# console.log("data is null") -# } else { -# data = data["MALA_DF"]["default"] -# x_unique = data["x"].filter((value, index, array) = > array.indexOf(value) == = index); -# y_unique = data["y"].filter((value, index, array) = > array.indexOf(value) == = index); -# z_unique = data["z"].filter((value, index, array) = > array.indexOf(value) == = index); -# dense_unique = data["dense"].filter((value, index, array) = > array.indexOf(value) == = index); -# -# x_step = x_unique.length - 1; -# y_step = y_unique.length - 1; -# z_step = z_unique.length - 1; -# dense_step = dense_unique.length - 1; -# -# console.log(x_step); -# -# output =[0, x_step, 1, 0, y_step, 1, 0, z_step, 1, 0, dense_step, 1]; -# }; -# TODO: find out why df_store is not triggering this CB - maybe bc renderer thinks, the stored obj doesnt change? -# TODO edit button triggers df update?? -clientside_callback( - ''' - function(time_of_change, click, data) { - let output; - let df; - console.log("update tools"); - output = [0, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; - - if (Object.is(data, null)) { - console.log("data null"); - } else { - console.log("data not null"); - df = data["MALA_DF"]["scatter"]; - - x_unique = data["x"].filter((value, index, array) = > array.indexOf(value) == = index); - y_unique = data["y"].filter((value, index, array) = > array.indexOf(value) == = index); - z_unique = data["z"].filter((value, index, array) = > array.indexOf(value) == = index); - dense_unique = data["dense"].filter((value, index, array) = > array.indexOf(value) == = index); - - x_step = x_unique.length - 1; - y_step = y_unique.length - 1; - z_step = z_unique.length - 1; - dense_step = dense_unique.length - 1; - - console.log(x_step); - - output =[0, x_step, 1, 0, y_step, 1, 0, z_step, 1, 0, dense_step, 1]; - - } - console.log(output); - - - return output; - } - ''', - Output("range-slider-cs-x", "min", allow_duplicate=True), - Output("range-slider-cs-x", "max", allow_duplicate=True), - Output("range-slider-cs-x", "step", allow_duplicate=True), - Output("range-slider-cs-y", "min", allow_duplicate=True), - Output("range-slider-cs-y", "max", allow_duplicate=True), - Output("range-slider-cs-y", "step", allow_duplicate=True), - Output("range-slider-cs-z", "min", allow_duplicate=True), - Output("range-slider-cs-z", "max", allow_duplicate=True), - Output("range-slider-cs-z", "step", allow_duplicate=True), - Output("range-slider-dense", "min", allow_duplicate=True), - Output("range-slider-dense", "max", allow_duplicate=True), - Output("range-slider-dense", "step", allow_duplicate=True), - Input("df_store", "modified_timestamp"), +app.clientside_callback( + ClientsideFunction( + namespace='clientside', + function_name='ext_function', + ), + Output("test_div", "children", allow_duplicate=True), Input("test_button", "n_clicks"), - State("df_store", "data"), prevent_initial_call=True ) + @app.callback( Output("test_div", "children"), Input("range-slider-cs-x", "min"), diff --git a/src/assets/clientside_callbacks.js b/src/assets/clientside_callbacks.js new file mode 100644 index 0000000..1256750 --- /dev/null +++ b/src/assets/clientside_callbacks.js @@ -0,0 +1,8 @@ +window.dash_clientside = Object.assign({}, window.dash_clientside, { + clientside: { + ext_function: function(val1) { + console.log(val1); + return "jup" + } + } +}); \ No newline at end of file diff --git a/src/components/menu.py b/src/components/menu.py index 96e9411..a36ff49 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -172,7 +172,7 @@ """, style={"textAlign": "center"}, ), - dbc.Button(id="test_button"), + dbc.Button("test", id="test_button"), html.Div(id="test_div", children="TEST") ], className="logo", From 5f112f14b83d4b14888143df4f7831f5625607d1 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Thu, 4 Jan 2024 18:25:00 +0100 Subject: [PATCH 086/153] working on clientside callback --- src/app.py | 219 +++++++++++++---------------- src/assets/clientside_callbacks.js | 12 +- src/components/menu.py | 2 +- src/components/tools.py | 60 +++++--- src/models/model_list.json | 4 +- 5 files changed, 139 insertions(+), 158 deletions(-) diff --git a/src/app.py b/src/app.py index 9194015..39bc0c1 100644 --- a/src/app.py +++ b/src/app.py @@ -1,6 +1,7 @@ # IMPORTS import json import pathlib +from timeit import default_timer as timer import dash import dash_bootstrap_components as dbc @@ -152,42 +153,7 @@ # get_callbacks(app) -# CLIENTSIDE CALLBACK TEST - -app.clientside_callback( - ClientsideFunction( - namespace='clientside', - function_name='ext_function', - ), - Output("test_div", "children", allow_duplicate=True), - Output("range-slider-cs-x", "min", allow_duplicate=True), - Output("range-slider-cs-x", "max", allow_duplicate=True), - Output("range-slider-cs-x", "step", allow_duplicate=True), - Output("range-slider-cs-y", "min", allow_duplicate=True), - Output("range-slider-cs-y", "max", allow_duplicate=True), - Output("range-slider-cs-y", "step", allow_duplicate=True), - Output("range-slider-cs-z", "min", allow_duplicate=True), - Output("range-slider-cs-z", "max", allow_duplicate=True), - Output("range-slider-cs-z", "step", allow_duplicate=True), - Output("range-slider-dense", "min", allow_duplicate=True), - Output("range-slider-dense", "max", allow_duplicate=True), - Output("range-slider-dense", "step", allow_duplicate=True), - Input("test_button", "n_clicks"), - State("df_store", "data"), - prevent_initial_call=True -) - - -@app.callback( - Output("test_div", "children"), - Input("range-slider-cs-x", "min"), - Input("range-slider-cs-x", "max"), - Input("range-slider-cs-x", "step"), - prevent_initial_call=True -) -def print_upd(v1, v2, v3): - print(v1, v2, v3) - return [v1, v2, v3] +# CLIENTSIDE CALLBACK # CALLBACKS & FUNCTIONS @@ -298,10 +264,10 @@ def toggle_tools(n_sc_s, is_open): # toggle rangesliders @app.callback( - Output("range-slider-cs-x", "disabled"), + Output("slider-x", "disabled"), Output("sc-active-x", "active"), Input("sc-active-x", "n_clicks"), - Input("range-slider-cs-x", "disabled"), + Input("slider-x", "disabled"), State("sc-active-x", "active"), prevent_initial_call=True, ) @@ -312,10 +278,10 @@ def toggle_x_cs(n_x, active, bc): @app.callback( - Output("range-slider-cs-y", "disabled"), + Output("slider-y", "disabled"), Output("sc-active-y", "active"), Input("sc-active-y", "n_clicks"), - Input("range-slider-cs-y", "disabled"), + Input("slider-y", "disabled"), State("sc-active-y", "active"), prevent_initial_call=True, ) @@ -325,10 +291,10 @@ def toggle_y_cs(n_x, active, bc): @app.callback( - Output("range-slider-cs-z", "disabled"), + Output("slider-z", "disabled"), Output("sc-active-z", "active"), Input("sc-active-z", "n_clicks"), - Input("range-slider-cs-z", "disabled"), + Input("slider-z", "disabled"), State("sc-active-z", "active"), prevent_initial_call=True, ) @@ -338,11 +304,11 @@ def toggle_z_cs(n_x, active, bc): @app.callback( - Output("range-slider-dense", "disabled"), + Output("slider-val", "disabled"), Output("active-dense", "active"), Output("active-dense", "disabled"), Input("active-dense", "n_clicks"), - State("range-slider-dense", "disabled"), + State("slider-val", "disabled"), State("active-dense", "active"), prevent_initial_call=True, ) @@ -355,10 +321,10 @@ def toggle_density_sc(n_d, active, bc): # TODO this can be included in tools_update @app.callback( - Output("range-slider-cs-x", "value"), - Output("range-slider-cs-y", "value"), - Output("range-slider-cs-z", "value"), - Output("range-slider-dense", "value"), + Output("slider-x", "value"), + Output("slider-y", "value"), + Output("slider-z", "value"), + Output("slider-val", "value"), Input("reset-cs-x", "n_clicks"), Input("reset-cs-y", "n_clicks"), Input("reset-cs-z", "n_clicks"), @@ -801,7 +767,7 @@ def init_temp_choice(model_choice): @app.callback( Output("df_store", "data"), - Output("client_df", "data"), + Output("unique_df", "data"), Input("run-mala", "n_clicks"), State("model-choice", "value"), State("model-temp", "value"), @@ -914,6 +880,14 @@ def updateDF(trig, model_choice, temp_choice, upload): data_sc.z += y_axis[3] * (data0.y / y_axis[2]) data_sc.z += x_axis[3] * (data0.x / x_axis[1]) + unique_df = { + "x": data_sc.x.unique(), + "y": data_sc.y.unique(), + "z": data_sc.z.unique(), + "val": np.unique(density), + } + + """ Importing Data Parameters imported from: @@ -948,7 +922,7 @@ def updateDF(trig, model_choice, temp_choice, upload): "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } print("end of DF update") - return df_store, df_store + return df_store, unique_df # SC SETTINGS STORING @@ -1004,62 +978,61 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): # END UPDATE FOR STORED DATA +@app.callback( + [ + Output("slider-x", "min"), + Output("slider-x", "max"), + Output("slider-x", "step"), + Output("slider-y", "min"), + Output("slider-y", "max"), + Output("slider-y", "step"), + Output("slider-z", "min"), + Output("slider-z", "max"), + Output("slider-z", "step"), + Output("slider-val", "min"), + Output("slider-val", "max"), + Output("slider-val", "step"), + ], + [ + Input("unique_df", "data"), + ], +) +def update_tools(data): + # print("OPT tools-update triggered by: ", dash.callback_context.triggered_id) + if data is None: # in case of reset: + raise PreventUpdate + else: + + return ( + 0, + len(data["x"]) - 1, + 1, + 0, + len(data["y"]) - 1, + 1, + 0, + len(data["z"]) - 1, + 1, + 0, + len(data["val"]) - 1, + 1, + ) + + +# # TODO: maybe use popover instead of tooltip +# # Updating slider-range indicators X # @app.callback( -# [ -# Output("range-slider-cs-x", "min"), -# Output("range-slider-cs-x", "max"), -# Output("range-slider-cs-x", "step"), -# Output("range-slider-cs-y", "min"), -# Output("range-slider-cs-y", "max"), -# Output("range-slider-cs-y", "step"), -# Output("range-slider-cs-z", "min"), -# Output("range-slider-cs-z", "max"), -# Output("range-slider-cs-z", "step"), -# Output("range-slider-dense", "min"), -# Output("range-slider-dense", "max"), -# Output("range-slider-dense", "step"), -# ], -# [ -# Input("df_store", "data"), -# ], -# ) -# def update_tools(data): -# # print("OPT tools-update triggered by: ", dash.callback_context.triggered_id) -# if data is None: # in case of reset: -# raise PreventUpdate -# else: -# df = pd.DataFrame(data["MALA_DF"]["scatter"]) -# -# return ( -# 0, -# len(np.unique(df["x"])) - 1, -# 1, -# 0, -# len(np.unique(df["y"])) - 1, -# 1, -# 0, -# len(np.unique(df["z"])) - 1, -# 1, -# 0, -# len(np.unique(df["val"])) - 1, -# 1, -# ) - - -# TODO: maybe use popover instead of tooltip -# Updating slider-range indicators X -# @app.callback( -# Output("x-lower-bound", "children"), -# Output("x-higher-bound", "children"), -# Output("x-lower-bound", "trigger"), # unused - doesn't seem to be editable on CB -# Input("range-slider-cs-x", "value"), -# Input("range-slider-cs-x", "disabled"), -# State("df_store", "data"), -# State("x-lower-bound", "trigger"), # unused - needed for see above +# Output("x-min-indicator", "children"), +# Output("x-max-indicator", "children"), +# Output("x-min-indicator", "trigger"), # unused - doesn't seem to be editable on CB +# Input("slider-x", "value"), +# Input("slider-x", "disabled"), +# State("unique_df", "data"), +# State("x-min-indicator", "trigger"), # unused - needed for see above # ) -# def update_slider_bound_indicators_X(value, disabled, data, trigger): +# def update_slider_bound_indicators_X(value, disabled, unique_data, trigger): # # print("OPT slider-bound-x-update triggered by: ", dash.callback_context.triggered_id) -# if data is None: # in case of reset: +# if unique_data is None: # in case of reset: # raise PreventUpdate # # # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param @@ -1068,15 +1041,15 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): # else: # trigger = "hover" # -# dfX = pd.DataFrame(data["MALA_DF"]["scatter"])["x"] +# data = unique_data["x"] # # if value is None: -# lower = round(min(dfX), ndigits=5) -# higher = round(max(dfX), ndigits=5) +# lower = round(min(data), ndigits=5) +# higher = round(max(data), ndigits=5) # else: # lowB, highB = value -# lower = round(np.unique(dfX)[lowB], ndigits=5) -# higher = round(np.unique(dfX)[highB], ndigits=5) +# lower = round(data[lowB], ndigits=5) +# higher = round(data[highB], ndigits=5) # return lower, higher, trigger @@ -1085,8 +1058,8 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): # Output("y-lower-bound", "children"), # Output("y-higher-bound", "children"), # Output("y-lower-bound", "trigger"), -# Input("range-slider-cs-y", "value"), -# Input("range-slider-cs-y", "disabled"), +# Input("slider-y", "value"), +# Input("slider-y", "disabled"), # State("df_store", "data"), # State("y-lower-bound", "trigger"), # ) @@ -1118,8 +1091,8 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): # Output("z-lower-bound", "children"), # Output("z-higher-bound", "children"), # Output("z-lower-bound", "trigger"), -# Input("range-slider-cs-z", "value"), -# Input("range-slider-cs-z", "disabled"), +# Input("slider-z", "value"), +# Input("slider-z", "disabled"), # State("df_store", "data"), # State("z-lower-bound", "trigger"), # ) @@ -1151,8 +1124,8 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): # Output("dense-lower-bound", "children"), # Output("dense-higher-bound", "children"), # Output("dense-lower-bound", "trigger"), -# Input("range-slider-dense", "value"), -# Input("range-slider-dense", "disabled"), +# Input("slider-val", "value"), +# Input("slider-val", "disabled"), # State("df_store", "data"), # State("dense-lower-bound", "trigger"), # ) @@ -1391,13 +1364,13 @@ def updatePlot( @app.callback( Output("scatter-plot", "figure"), # Tools - Input("range-slider-dense", "value"), + Input("slider-val", "value"), Input("active-dense", "active"), - Input("range-slider-cs-x", "value"), + Input("slider-x", "value"), Input("sc-active-x", "active"), - Input("range-slider-cs-y", "value"), + Input("slider-y", "value"), Input("sc-active-y", "active"), - Input("range-slider-cs-z", "value"), + Input("slider-z", "value"), Input("sc-active-z", "active"), # Data State("df_store", "data"), @@ -1417,9 +1390,10 @@ def slicePlot( cam, ): # print("OPT slicePlot triggered: ", dash.callback_context.triggered_id) + start = timer() + print("Plot slice") if f_data is None: raise PreventUpdate - df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) dfu = ( df.copy() @@ -1428,7 +1402,6 @@ def slicePlot( # TOOLS # filter-by-density if slider_range is not None and dense_inactive: # Any slider Input there? Do: - print("density slider: ", slider_range) low, high = slider_range mask = (dfu["val"] >= np.unique(df["val"])[low]) & ( dfu["val"] <= np.unique(df["val"])[high] @@ -1437,7 +1410,6 @@ def slicePlot( # slice X if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: - print("x slider range: ", slider_range_cs_x) low, high = slider_range_cs_x mask = (dfu["x"] >= np.unique(df["x"])[low]) & ( dfu["x"] <= np.unique(df["x"])[high] @@ -1446,7 +1418,6 @@ def slicePlot( # slice Y if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: - print("y slider range: ", slider_range_cs_y) low, high = slider_range_cs_y mask = (dfu["y"] >= np.unique(df["y"])[low]) & ( dfu["y"] <= np.unique(df["y"])[high] @@ -1455,7 +1426,6 @@ def slicePlot( # slice Z if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: - print("z slider range: ", slider_range_cs_z) low, high = slider_range_cs_z mask = (dfu["z"] >= np.unique(df["z"])[low]) & ( dfu["z"] <= np.unique(df["z"])[high] @@ -1469,7 +1439,8 @@ def slicePlot( patched_fig["data"][0]["marker"]["color"] = dfu["val"] # sadly the patch overwrites our cam positioning, which is why we have to re-patch it everytime patched_fig["layout"]["scene"]["camera"] = cam - + end = timer() + print(end - start) return patched_fig @app.callback( diff --git a/src/assets/clientside_callbacks.js b/src/assets/clientside_callbacks.js index fcc028e..7061bfa 100644 --- a/src/assets/clientside_callbacks.js +++ b/src/assets/clientside_callbacks.js @@ -1,25 +1,19 @@ + window.dash_clientside = Object.assign({}, window.dash_clientside, { clientside: { update_slider: function(click, data) { console.log("update tools"); - output = [0, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; + let output = [0, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; if (Object.is(data, null)) { console.log("data null"); } else { console.log("data not null"); - df = data["MALA_DF"]["scatter"]; - let x_unique = []; - for (i = 0; i < df.length; i++) { - console.log(df[i]["x"]); - x_unique[i] = df[i]["x"]; - } - console.log(x_unique); + } - console.log(output); return output; diff --git a/src/components/menu.py b/src/components/menu.py index a36ff49..9d0cb45 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -133,7 +133,7 @@ html.Div( dbc.Spinner([ dcc.Store(id="df_store"), - dcc.Store(id="client_df")], + dcc.Store(id="unique_df")], size="sm", color="success", # Spinner awaits change here ), diff --git a/src/components/tools.py b/src/components/tools.py index 9ed25eb..fbf6e58 100644 --- a/src/components/tools.py +++ b/src/components/tools.py @@ -62,7 +62,7 @@ [ dbc.Col( dcc.RangeSlider( - id="range-slider-cs-x", + id="slider-x", disabled=True, min=0, max=1, @@ -84,23 +84,39 @@ ], style={"marginTop": "7px"}, ), # X-Axis - dbc.Tooltip( - id="x-lower-bound", - target="range-slider-cs-x", - trigger="hover focus", - placement="left", - ), - dbc.Tooltip( - id="x-higher-bound", - target="range-slider-cs-x", - trigger="hover focus", - placement="right", - ), + # dbc.Tooltip( + # id="x-lower-bound", + # target="slider-x", + # trigger="hover focus", + # placement="left", + # ), + # dbc.Tooltip( + # id="x-higher-bound", + # target="slider-x", + # trigger="hover focus", + # placement="right", + # ), + dbc.Popover( + dbc.PopoverBody("def", style={"width": "min-content", "opacity": "0.5"}), + target="slider-x", + trigger="hover", + placement="left", + id="x-min-indicator", + style={"width": "min-content"} + ), + dbc.Popover( + dbc.PopoverBody("def", style={"width": "min-content", "opacity": "0.5"}), + target="slider-x", + trigger="hover", + placement="right", + id="x-max-indicator", + style={"width": "min-content"} + ), dbc.Row( [ dbc.Col( dcc.RangeSlider( - id="range-slider-cs-y", + id="slider-y", disabled=True, pushable=0, min=0, @@ -122,13 +138,13 @@ ), # Y-Axis dbc.Tooltip( id="y-lower-bound", - target="range-slider-cs-y", + target="slider-y", trigger="hover focus", placement="left", ), dbc.Tooltip( id="y-higher-bound", - target="range-slider-cs-y", + target="slider-y", trigger="hover focus", placement="right", ), @@ -136,7 +152,7 @@ [ dbc.Col( dcc.RangeSlider( - id="range-slider-cs-z", + id="slider-z", disabled=True, pushable=0, min=0, @@ -158,13 +174,13 @@ ), # Z-Axis dbc.Tooltip( id="z-lower-bound", - target="range-slider-cs-z", + target="slider-z", trigger="hover focus", placement="left", ), dbc.Tooltip( id="z-higher-bound", - target="range-slider-cs-z", + target="slider-z", trigger="hover focus", placement="right", ), @@ -172,7 +188,7 @@ [ dbc.Col( dcc.RangeSlider( - id="range-slider-dense", + id="slider-val", disabled=True, pushable=True, min=0, @@ -197,13 +213,13 @@ ), # Density dbc.Tooltip( id="dense-lower-bound", - target="range-slider-dense", + target="slider-val", trigger="hover focus", placement="left", ), dbc.Tooltip( id="dense-higher-bound", - target="range-slider-dense", + target="slider-val", trigger="hover focus", placement="right", ), diff --git a/src/models/model_list.json b/src/models/model_list.json index 202caac..bc66473 100644 --- a/src/models/model_list.json +++ b/src/models/model_list.json @@ -1,7 +1,7 @@ [ + { "label": "Debug", "value": "Debug|0"}, { "label": "Solid beryllium at room temperature (298K)", "value": "Be|298"}, { "label": "Solid aluminium at room temperature (298K)", "value": "Al|298"}, { "label": "Liquid/solid Aluminium at the melting point (933K)", "value": "Al|933"}, - { "label": "Solid Aluminium from 100K to 933K (100K, editable)", "value": "Al|[100,933]"}, - { "label": "Debug", "value": "Debug|0"} + { "label": "Solid Aluminium from 100K to 933K (100K, editable)", "value": "Al|[100,933]"} ] \ No newline at end of file From 537410229029d3609de0bed327507f503a063866 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 31 Dec 2023 17:51:06 +0100 Subject: [PATCH 087/153] rolling back update_tools changes --- src/app.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/src/app.py b/src/app.py index 39bc0c1..c076316 100644 --- a/src/app.py +++ b/src/app.py @@ -388,6 +388,7 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): # user_in is the camera position set by mouse movement, it has to be updated on every mouse input on the fig # print("OPT cam_store triggered by: ", dash.callback_context.triggered_id) # set stored_cam_setting according to which button was last pressed + print("cam update") if dash.callback_context.triggered_id[0:-4] == "default": return dict( up=dict(x=0, y=0, z=1), @@ -1389,9 +1390,6 @@ def slicePlot( f_data, cam, ): - # print("OPT slicePlot triggered: ", dash.callback_context.triggered_id) - start = timer() - print("Plot slice") if f_data is None: raise PreventUpdate df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) @@ -1439,8 +1437,6 @@ def slicePlot( patched_fig["data"][0]["marker"]["color"] = dfu["val"] # sadly the patch overwrites our cam positioning, which is why we have to re-patch it everytime patched_fig["layout"]["scene"]["camera"] = cam - end = timer() - print(end - start) return patched_fig @app.callback( From 4c21b9ca5b82fdd3cc64aadd9e756ae66e3a4de4 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Thu, 4 Jan 2024 19:24:10 +0100 Subject: [PATCH 088/153] deleting temp files --- .dockerignore | 34 + .idea/.gitignore | 3 + .../inspectionProfiles/profiles_settings.xml | 6 + .idea/malaWeb.iml | 12 + .idea/misc.xml | 10 + .idea/modules.xml | 8 + .idea/vcs.xml | 6 + Dockerfile1 | 9 + compose.yaml | 49 + src/assets/.idea/.gitignore | 5 + src/assets/.idea/assets.iml | 12 + src/assets/.idea/modules.xml | 8 + src/assets/.idea/vcs.xml | 6 + src/assets/tmp.pp01Be_ldos.cube | 1628 +++++++++++++++++ src/lammps_bgrid_log.tmp | 110 ++ src/lammps_input.tmp | 28 + src/mala.pw.scf.in | 60 + 17 files changed, 1994 insertions(+) create mode 100644 .dockerignore create mode 100644 .idea/.gitignore create mode 100644 .idea/inspectionProfiles/profiles_settings.xml create mode 100644 .idea/malaWeb.iml create mode 100644 .idea/misc.xml create mode 100644 .idea/modules.xml create mode 100644 .idea/vcs.xml create mode 100644 Dockerfile1 create mode 100644 compose.yaml create mode 100644 src/assets/.idea/.gitignore create mode 100644 src/assets/.idea/assets.iml create mode 100644 src/assets/.idea/modules.xml create mode 100644 src/assets/.idea/vcs.xml create mode 100644 src/assets/tmp.pp01Be_ldos.cube create mode 100644 src/lammps_bgrid_log.tmp create mode 100644 src/lammps_input.tmp create mode 100644 src/mala.pw.scf.in diff --git a/.dockerignore b/.dockerignore new file mode 100644 index 0000000..3edb0b5 --- /dev/null +++ b/.dockerignore @@ -0,0 +1,34 @@ +# Include any files or directories that you don't want to be copied to your +# container here (e.g., local build artifacts, temporary files, etc.). +# +# For more help, visit the .dockerignore file reference guide at +# https://docs.docker.com/engine/reference/builder/#dockerignore-file + +**/.DS_Store +**/__pycache__ +**/.venv +**/.classpath +**/.dockerignore +**/.env +**/.git +**/.gitignore +**/.project +**/.settings +**/.toolstarget +**/.vs +**/.vscode +**/*.*proj.user +**/*.dbmdl +**/*.jfm +**/bin +**/charts +**/docker-compose* +**/compose* +**/Dockerfile* +**/node_modules +**/npm-debug.log +**/obj +**/secrets.dev.yaml +**/values.dev.yaml +LICENSE +README.md diff --git a/.idea/.gitignore b/.idea/.gitignore new file mode 100644 index 0000000..26d3352 --- /dev/null +++ b/.idea/.gitignore @@ -0,0 +1,3 @@ +# Default ignored files +/shelf/ +/workspace.xml diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml new file mode 100644 index 0000000..105ce2d --- /dev/null +++ b/.idea/inspectionProfiles/profiles_settings.xml @@ -0,0 +1,6 @@ + + + + \ No newline at end of file diff --git a/.idea/malaWeb.iml b/.idea/malaWeb.iml new file mode 100644 index 0000000..6220423 --- /dev/null +++ b/.idea/malaWeb.iml @@ -0,0 +1,12 @@ + + + + + + + + + + \ No newline at end of file diff --git a/.idea/misc.xml b/.idea/misc.xml new file mode 100644 index 0000000..15b67c1 --- /dev/null +++ b/.idea/misc.xml @@ -0,0 +1,10 @@ + + + + + + + + \ No newline at end of file diff --git a/.idea/modules.xml b/.idea/modules.xml new file mode 100644 index 0000000..93806ec --- /dev/null +++ b/.idea/modules.xml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/.idea/vcs.xml b/.idea/vcs.xml new file mode 100644 index 0000000..35eb1dd --- /dev/null +++ b/.idea/vcs.xml @@ -0,0 +1,6 @@ + + + + + + \ No newline at end of file diff --git a/Dockerfile1 b/Dockerfile1 new file mode 100644 index 0000000..da4245c --- /dev/null +++ b/Dockerfile1 @@ -0,0 +1,9 @@ +#Using python +FROM python:3.9 +# Using Layered approach for the installation of requirements +COPY requirements.txt ./requirements.txt +RUN pip install -r requirements.txt +#Copy files to container +COPY . ./ +#Running APP #and doing some PORT Forwarding +CMD gunicorn --chdir src app:server diff --git a/compose.yaml b/compose.yaml new file mode 100644 index 0000000..4ea1237 --- /dev/null +++ b/compose.yaml @@ -0,0 +1,49 @@ +# Comments are provided throughout this file to help you get started. +# If you need more help, visit the Docker compose reference guide at +# https://docs.docker.com/compose/compose-file/ + +# Here the instructions define your application as a service called "server". +# This service is built from the Dockerfile in the current directory. +# You can add other services your application may depend on here, such as a +# database or a cache. For examples, see the Awesome Compose repository: +# https://github.com/docker/awesome-compose +services: + server: + build: + context: . + ports: + - 8000:8000 + +# The commented out section below is an example of how to define a PostgreSQL +# database that your application can use. `depends_on` tells Docker Compose to +# start the database before your application. The `db-data` volume persists the +# database data between container restarts. The `db-password` secret is used +# to set the database password. You must create `db/password.txt` and add +# a password of your choosing to it before running `docker compose up`. +# depends_on: +# db: +# condition: service_healthy +# db: +# image: postgres +# restart: always +# user: postgres +# secrets: +# - db-password +# volumes: +# - db-data:/var/lib/postgresql/data +# environment: +# - POSTGRES_DB=example +# - POSTGRES_PASSWORD_FILE=/run/secrets/db-password +# expose: +# - 5432 +# healthcheck: +# test: [ "CMD", "pg_isready" ] +# interval: 10s +# timeout: 5s +# retries: 5 +# volumes: +# db-data: +# secrets: +# db-password: +# file: db/password.txt + diff --git a/src/assets/.idea/.gitignore b/src/assets/.idea/.gitignore new file mode 100644 index 0000000..b58b603 --- /dev/null +++ b/src/assets/.idea/.gitignore @@ -0,0 +1,5 @@ +# Default ignored files +/shelf/ +/workspace.xml +# Editor-based HTTP Client requests +/httpRequests/ diff --git a/src/assets/.idea/assets.iml b/src/assets/.idea/assets.iml new file mode 100644 index 0000000..24643cc --- /dev/null +++ b/src/assets/.idea/assets.iml @@ -0,0 +1,12 @@ + + + + + + + + + + + + \ No newline at end of file diff --git a/src/assets/.idea/modules.xml b/src/assets/.idea/modules.xml new file mode 100644 index 0000000..e2d63b9 --- /dev/null +++ b/src/assets/.idea/modules.xml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/src/assets/.idea/vcs.xml b/src/assets/.idea/vcs.xml new file mode 100644 index 0000000..b2bdec2 --- /dev/null +++ b/src/assets/.idea/vcs.xml @@ -0,0 +1,6 @@ + + + + + + \ No newline at end of file diff --git a/src/assets/tmp.pp01Be_ldos.cube b/src/assets/tmp.pp01Be_ldos.cube new file mode 100644 index 0000000..6895ab5 --- /dev/null +++ b/src/assets/tmp.pp01Be_ldos.cube @@ -0,0 +1,1628 @@ + Cubefile created from PWScf calculation + Energy = -5.0000 eV, broadening = 5.0000 eV + 2 0.000000 0.000000 0.000000 + 18 0.237247 0.000000 0.000000 + 18 -0.118624 0.205462 0.000000 + 27 0.000000 0.000000 0.249855 + 4 4.000000 3.312469 0.606609 5.060068 + 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0.19685E-01 0.19699E-01 0.19699E-01 0.19686E-01 0.19570E-01 0.19146E-01 + 0.18366E-01 0.17546E-01 0.17104E-01 0.17261E-01 0.17942E-01 0.18805E-01 + 0.19431E-01 0.19682E-01 0.19729E-01 diff --git a/src/lammps_bgrid_log.tmp b/src/lammps_bgrid_log.tmp new file mode 100644 index 0000000..3299cd3 --- /dev/null +++ b/src/lammps_bgrid_log.tmp @@ -0,0 +1,110 @@ +LAMMPS (15 Jun 2023 - Development - a5b262aefa) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Calculate SNAP descriptors on a 3D grid + +# pass in values ngridx, ngridy, ngridz, twojmax, rcutfac, atom_config_fname +# using command-line -var option + +# Initialize simulation + +units metal + +read_data ${atom_config_fname} +read_data ./lammps_input.tmp +Reading data file ... + triclinic box = (0 0 0) to (4.5196517 3.9141314 7.1397571) with tilt (-2.2598259 0 0) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + read_data CPU = 0.001 seconds +mass * 1.0 + +# Needs to be defined for Kokkos +run_style verlet + +# define grid compute and atom compute + +group snapgroup type 1 +16 atoms in group snapgroup +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable wj equal 1 +variable radelem equal 0.5 +variable bzero equal 0 +variable quadratic equal 0 + +compute bgrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 4.67637 ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 0 bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 0 bzeroflag 0 quadraticflag ${quadratic} switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 0 bzeroflag 0 quadraticflag 0 switchflag ${switch} +compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 0 bzeroflag 0 quadraticflag 0 switchflag 1 + +# is this important? or does it just need to be big enough? + +variable rcutneigh equal 2.0*${rcutfac}*${radelem} +variable rcutneigh equal 2.0*4.67637*${radelem} +variable rcutneigh equal 2.0*4.67637*0.5 + +pair_style zero ${rcutneigh} +pair_style zero 4.67637 +pair_coeff * * + +# define output + +thermo_style custom step temp ke pe vol c_bgrid[1][1] +thermo_modify norm yes + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.67637 + ghost atom cutoff = 6.67637 + binsize = 3.338185, bins = 3 2 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.567 | 3.567 | 3.567 Mbytes + Step Temp KinEng PotEng Volume c_bgrid[1][1] + 0 0 0 0 126.30595 0 +Loop time of 1.5e-06 on 1 procs for 0 steps with 16 atoms + +333.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.5e-06 | | |100.00 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 956 ave 956 max 956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1184 ave 1184 max 1184 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1184 +Ave neighs/atom = 74 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:29 diff --git a/src/lammps_input.tmp b/src/lammps_input.tmp new file mode 100644 index 0000000..4802504 --- /dev/null +++ b/src/lammps_input.tmp @@ -0,0 +1,28 @@ +./lammps_input.tmp (written by ASE) + +16 atoms +1 atom types +0.0 4.5196517355355939 xlo xhi +0.0 3.9141313942672129 ylo yhi +0.0 7.1397571217498754 zlo zhi + -2.2598258677677969 0 0 xy xz yz + + +Atoms + + 1 1 1.7528829725554222 0.32100374486467997 2.6776726423349717 + 2 1 -0.62297003867152378 1.6360626302166872 0.89220546657479227 + 3 1 1.7528829725554222 0.32100374486467997 6.247551203209909 + 4 1 -0.62297003867152378 1.6360626302166872 4.4620840274497304 + 5 1 0.62297003867152423 2.2780694419982872 2.6776726423349717 + 6 1 -1.7528829725554222 3.5931283273502941 0.89220546657479227 + 7 1 0.62297003867152423 2.2780694419982872 6.247551203209909 + 8 1 -1.7528829725554222 3.5931283273502941 4.4620840274497304 + 9 1 4.012708840323219 0.32100374486467997 2.6776726423349717 + 10 1 1.6368558290962731 1.6360626302166872 0.89220546657479227 + 11 1 4.012708840323219 0.32100374486467997 6.247551203209909 + 12 1 1.6368558290962731 1.6360626302166872 4.4620840274497304 + 13 1 2.8827959064393207 2.2780694419982872 2.6776726423349717 + 14 1 0.50694289521237434 3.5931283273502941 0.89220546657479227 + 15 1 2.8827959064393207 2.2780694419982872 6.247551203209909 + 16 1 0.50694289521237434 3.5931283273502941 4.4620840274497304 diff --git a/src/mala.pw.scf.in b/src/mala.pw.scf.in new file mode 100644 index 0000000..4fff716 --- /dev/null +++ b/src/mala.pw.scf.in @@ -0,0 +1,60 @@ +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + outdir = './' + prefix = 'MALA' + pseudo_dir = './models' +/ +&SYSTEM + ibrav = 0 + ecutwfc = 40.0 + ecutrho = 160.0 + nr1 = 36 + nr2 = 36 + nr3 = 54 + nr1s = 36 + nr2s = 36 + nr3s = 54 + nosym = .true. + noinv = .true. + occupations = 'smearing' + degauss = 0.0019 + smearing = 'fermi-dirac' + ntyp = 1 + nat = 16 +/ +&ELECTRONS +/ +&IONS +/ +&CELL +/ + +ATOMIC_SPECIES +Be 9.0121831 Be.pbe-n-rrkjus_psl.1.0.0.UPF + +K_POINTS gamma + +CELL_PARAMETERS angstrom +4.51965173553559 0.00000000000000 0.00000000000000 +-2.25982586776780 3.91413139426721 0.00000000000000 +0.00000000000000 0.00000000000000 7.13975712174988 + +ATOMIC_POSITIONS angstrom +Be 1.7528829726 0.3210037449 2.6776726423 +Be -0.6229700387 1.6360626302 0.8922054666 +Be 1.7528829726 0.3210037449 6.2475512032 +Be -0.6229700387 1.6360626302 4.4620840274 +Be 0.6229700387 2.2780694420 2.6776726423 +Be -1.7528829726 3.5931283274 0.8922054666 +Be 0.6229700387 2.2780694420 6.2475512032 +Be -1.7528829726 3.5931283274 4.4620840274 +Be 4.0127088403 0.3210037449 2.6776726423 +Be 1.6368558291 1.6360626302 0.8922054666 +Be 4.0127088403 0.3210037449 6.2475512032 +Be 1.6368558291 1.6360626302 4.4620840274 +Be 2.8827959064 2.2780694420 2.6776726423 +Be 0.5069428952 3.5931283274 0.8922054666 +Be 2.8827959064 2.2780694420 6.2475512032 +Be 0.5069428952 3.5931283274 4.4620840274 + From be829f4833e83fca3b085543ecc2f985225dc76a Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 31 Dec 2023 17:51:06 +0100 Subject: [PATCH 089/153] cherry picked to reset update_tools changes --- src/app.py | 22 ++++------------------ src/components/menu.py | 2 -- 2 files changed, 4 insertions(+), 20 deletions(-) diff --git a/src/app.py b/src/app.py index c076316..ea91b97 100644 --- a/src/app.py +++ b/src/app.py @@ -150,10 +150,6 @@ # Could be used to refactor callbacks to a seperate file -# get_callbacks(app) - - -# CLIENTSIDE CALLBACK # CALLBACKS & FUNCTIONS @@ -169,7 +165,6 @@ prevent_initial_call=True, ) def click_reset(click): - print("df update by reset") return "landing", None, False, False, None @@ -272,7 +267,6 @@ def toggle_tools(n_sc_s, is_open): prevent_initial_call=True, ) def toggle_x_cs(n_x, active, bc): - print("range slider x toggled") if n_x: return not active, not bc @@ -335,7 +329,6 @@ def toggle_density_sc(n_d, active, bc): def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): # print("OPT slider reset triggered by: ", dash.callback_context.triggered_id) df = pd.DataFrame(data["MALA_DF"]["scatter"]) - print("slider reset triggered") if dash.callback_context.triggered_id == "reset-cs-x": return ( [0, len(np.unique(df["x"])) - 1], @@ -388,7 +381,6 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): # user_in is the camera position set by mouse movement, it has to be updated on every mouse input on the fig # print("OPT cam_store triggered by: ", dash.callback_context.triggered_id) # set stored_cam_setting according to which button was last pressed - print("cam update") if dash.callback_context.triggered_id[0:-4] == "default": return dict( up=dict(x=0, y=0, z=1), @@ -797,7 +789,6 @@ def updateDF(trig, model_choice, temp_choice, upload): #print("OPT df-update triggered by: ", dash.callback_context.triggered_id) if upload is None: raise PreventUpdate - print("DF UPDATED") model_temp_path = {"name": model_choice, "temperature": float(temp_choice)} # ASE.reading to receive ATOMS-objs, to pass to MALA-inference @@ -806,12 +797,6 @@ def updateDF(trig, model_choice, temp_choice, upload): # (a) GET DATA FROM MALA (/ inference script) - # print( - # "Running MALA-Inference. Passing: ", - # read_atoms, - # " and model-choice: ", - # model_temp_path, - # ) mala_data = run_mala_prediction(read_atoms, model_temp_path) # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) @@ -1003,6 +988,7 @@ def update_tools(data): if data is None: # in case of reset: raise PreventUpdate else: + df = pd.DataFrame(data["MALA_DF"]["scatter"]) return ( 0, @@ -1219,7 +1205,7 @@ def updatePlot( # INIT PLOT if dash.callback_context.triggered[0]["prop_id"] == "." or dash.callback_context.triggered == "df_store": - # print("INIT Plot") + print("INIT Plot") # Our main figure = scatter plot df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) @@ -1299,7 +1285,7 @@ def updatePlot( # CAMERA elif "cam" in dash.callback_context.triggered_id: - # print("PLOT-Cqm") + # print("PLOT-Cam") if dash.callback_context.triggered_id == "default-cam": new_cam = dict( up=dict(x=0, y=0, z=1), @@ -1360,8 +1346,8 @@ def updatePlot( """ + # TODO optimize by using relayout to update camera instead of cam_store (or smth else entirely) -# TODO Rewrite this as clientside callback @app.callback( Output("scatter-plot", "figure"), # Tools diff --git a/src/components/menu.py b/src/components/menu.py index 9d0cb45..3682963 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -172,8 +172,6 @@ """, style={"textAlign": "center"}, ), - dbc.Button("test", id="test_button"), - html.Div(id="test_div", children="TEST") ], className="logo", ), From 026403ca7f9411a27c07c6fc72419d08381583f4 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Thu, 4 Jan 2024 21:25:35 +0100 Subject: [PATCH 090/153] cleaned up slider indicator updates --- .gitignore | 3 + src/app.py | 214 ++++++++++++++++----------------------- src/components/tools.py | 40 +++----- src/lammps_bgrid_log.tmp | 110 -------------------- 4 files changed, 100 insertions(+), 267 deletions(-) delete mode 100644 src/lammps_bgrid_log.tmp diff --git a/.gitignore b/.gitignore index c8442c8..2f61909 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,6 @@ /src/upload/ +/src/lammps_bgrid_log.tmp +/src/lammps_input.tmp +/src/mala.pw.scf.in /test/ /test_data/ diff --git a/src/app.py b/src/app.py index ea91b97..909e8ec 100644 --- a/src/app.py +++ b/src/app.py @@ -138,7 +138,7 @@ dcc.Store(id="UP_STORE"), # Info on uploaded file (path, ...) dcc.Store(id="BOUNDARIES_STORE"), # Saving data for cell-boundaries dcc.Store( - id="sc_settings" + id="plot_settings" ), # parameters of the righthand sidebar, used to update plot html.Div(skel_layout, id="content-layout"), ], @@ -913,13 +913,13 @@ def updateDF(trig, model_choice, temp_choice, upload): # SC SETTINGS STORING @app.callback( - Output("sc_settings", "data"), + Output("plot_settings", "data"), Output("sc-outline", "value"), Input("sc-size", "value"), Input("sc-outline", "value"), Input("sc-atoms", "value"), Input("sc-opac", "value"), - State("sc_settings", "data"), + State("plot_settings", "data"), Input("cell-boundaries", "value"), ) def update_settings_store(size, outline, atoms, opac, saved, cell): @@ -988,8 +988,6 @@ def update_tools(data): if data is None: # in case of reset: raise PreventUpdate else: - df = pd.DataFrame(data["MALA_DF"]["scatter"]) - return ( 0, len(data["x"]) - 1, @@ -1005,138 +1003,96 @@ def update_tools(data): 1, ) - -# # TODO: maybe use popover instead of tooltip # # Updating slider-range indicators X -# @app.callback( -# Output("x-min-indicator", "children"), -# Output("x-max-indicator", "children"), -# Output("x-min-indicator", "trigger"), # unused - doesn't seem to be editable on CB -# Input("slider-x", "value"), -# Input("slider-x", "disabled"), -# State("unique_df", "data"), -# State("x-min-indicator", "trigger"), # unused - needed for see above -# ) -# def update_slider_bound_indicators_X(value, disabled, unique_data, trigger): -# # print("OPT slider-bound-x-update triggered by: ", dash.callback_context.triggered_id) -# if unique_data is None: # in case of reset: -# raise PreventUpdate -# -# # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param -# if disabled: -# trigger = None -# else: -# trigger = "hover" -# -# data = unique_data["x"] -# -# if value is None: -# lower = round(min(data), ndigits=5) -# higher = round(max(data), ndigits=5) -# else: -# lowB, highB = value -# lower = round(data[lowB], ndigits=5) -# higher = round(data[highB], ndigits=5) -# return lower, higher, trigger +@app.callback( + Output("x-min-indicator", "children"), + Output("x-max-indicator", "children"), + Input("slider-x", "value"), + State("unique_df", "data"), +) +def update_indicators_x(value, unique_data): + if unique_data is None: # in case of reset: + raise PreventUpdate + + u_data = np.array(unique_data["x"]) + + if value is None: + min_val = round(min(u_data), ndigits=5) + max_val = round(max(u_data), ndigits=5) + else: + min_v, max_v = value + min_val = round(u_data[min_v], ndigits=5) + max_val = round(u_data[max_v], ndigits=5) + return min_val, max_val # Updating slider-range indicators Y -# @app.callback( -# Output("y-lower-bound", "children"), -# Output("y-higher-bound", "children"), -# Output("y-lower-bound", "trigger"), -# Input("slider-y", "value"), -# Input("slider-y", "disabled"), -# State("df_store", "data"), -# State("y-lower-bound", "trigger"), -# ) -# def update_slider_bound_indicators_Y(value, disabled, data, trigger): -# # print("OPT slider-bound-y-update triggered by: ", dash.callback_context.triggered_id) -# if data is None: # in case of reset: -# raise PreventUpdate -# -# # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param -# if disabled: -# trigger = None -# else: -# trigger = "hover" -# -# dfY = pd.DataFrame(data["MALA_DF"]["scatter"])["y"] -# -# if value is None: -# lower = round(min(dfY), ndigits=5) -# higher = round(max(dfY), ndigits=5) -# else: -# lowB, highB = value -# lower = round(np.unique(dfY)[lowB], ndigits=5) -# higher = round(np.unique(dfY)[highB], ndigits=5) -# return lower, higher, trigger +@app.callback( + Output("y-lower-bound", "children"), + Output("y-higher-bound", "children"), + Input("slider-y", "value"), + State("unique_df", "data"), +) +def update_indicators_y(value, unique_data): + if unique_data is None: # in case of reset: + raise PreventUpdate + + u_data = np.array(unique_data["y"]) + + if value is None: + min_val = round(min(u_data), ndigits=5) + max_val = round(max(u_data), ndigits=5) + else: + min_v, max_v = value + min_val = round(u_data[min_v], ndigits=5) + max_val = round(u_data[max_v], ndigits=5) + return min_val, max_val # Updating slider-range indicators Z -# @app.callback( -# Output("z-lower-bound", "children"), -# Output("z-higher-bound", "children"), -# Output("z-lower-bound", "trigger"), -# Input("slider-z", "value"), -# Input("slider-z", "disabled"), -# State("df_store", "data"), -# State("z-lower-bound", "trigger"), -# ) -# def update_slider_bound_indicators_Z(value, disabled, data, trigger): -# # print("OPT slider-bound-z-update triggered by: ", dash.callback_context.triggered_id) -# if data is None: # in case of reset: -# raise PreventUpdate -# -# # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param -# if disabled: -# trigger = None -# else: -# trigger = "hover" -# -# dfZ = pd.DataFrame(data["MALA_DF"]["scatter"])["z"] -# -# if value is None: -# lower = round(min(dfZ), ndigits=5) -# higher = round(max(dfZ), ndigits=5) -# else: -# lowB, highB = value -# lower = round(np.unique(dfZ)[lowB], ndigits=5) -# higher = round(np.unique(dfZ)[highB], ndigits=5) -# return lower, higher, trigger +@app.callback( + Output("z-lower-bound", "children"), + Output("z-higher-bound", "children"), + Input("slider-z", "value"), + State("unique_store", "data"), +) +def update_indicators_z(value, unique_data): + if unique_data is None: # in case of reset: + raise PreventUpdate + + u_data = np.array(unique_data["z"]) + + if value is None: + min_val = round(min(u_data), ndigits=5) + max_val = round(max(u_data), ndigits=5) + else: + min_v, max_v = value + min_val = round(u_data[min_v], ndigits=5) + max_val = round(u_data[max_v], ndigits=5) + return min_val, max_val # Updating slider-range indicators density -# @app.callback( -# Output("dense-lower-bound", "children"), -# Output("dense-higher-bound", "children"), -# Output("dense-lower-bound", "trigger"), -# Input("slider-val", "value"), -# Input("slider-val", "disabled"), -# State("df_store", "data"), -# State("dense-lower-bound", "trigger"), -# ) -# def update_slider_bound_indicators_density(value, disabled, data, trigger): -# # print("OPT slider-bound-density-update triggered by: ", dash.callback_context.triggered_id) -# if data is None: # in case of reset: -# raise PreventUpdate -# -# # TODO: enabling/disabling hovermode of indicator doesn't work - doesn't seem to overwrite init-param -# if disabled: -# trigger = None -# else: -# trigger = "hover" -# -# dfDense = pd.DataFrame(data["MALA_DF"]["scatter"])["val"] -# -# if value is None: -# lower = round(min(dfDense), ndigits=5) -# higher = round(max(dfDense), ndigits=5) -# else: -# lowB, highB = value -# lower = round(np.unique(dfDense)[lowB], ndigits=5) -# higher = round(np.unique(dfDense)[highB], ndigits=5) -# return lower, higher, trigger +@app.callback( + Output("dense-lower-bound", "children"), + Output("dense-higher-bound", "children"), + Input("slider-val", "value"), + State("unique_df", "data"), +) +def update_indicators_dense(value, unique_data): + if unique_data is None: # in case of reset: + raise PreventUpdate + + u_data = np.array(unique_data["val"]) + + if value is None: + min_val = round(min(u_data), ndigits=5) + max_val = round(max(u_data), ndigits=5) + else: + min_v, max_v = value + min_val = round(u_data[min_v], ndigits=5) + max_val = round(u_data[max_v], ndigits=5) + return min_val, max_val # LAYOUT CALLBACKS @@ -1168,7 +1124,7 @@ def updateMC0(state, data): Output("scatter-plot", "figure", allow_duplicate=True), [ # Settings - Input("sc_settings", "data"), + Input("plot_settings", "data"), Input("default-cam", "n_clicks"), Input("x-y-cam", "n_clicks"), Input("x-z-cam", "n_clicks"), @@ -1271,7 +1227,7 @@ def updatePlot( ) # SETTINGS - elif dash.callback_context.triggered_id == "sc_settings": + elif dash.callback_context.triggered_id == "plot_settings": # print("PLOT-Settings") patched_fig["data"][0]["marker"]["line"] = settings["outline"] patched_fig["data"][0]["marker"]["size"] = settings["size"] diff --git a/src/components/tools.py b/src/components/tools.py index fbf6e58..458414c 100644 --- a/src/components/tools.py +++ b/src/components/tools.py @@ -84,34 +84,18 @@ ], style={"marginTop": "7px"}, ), # X-Axis - # dbc.Tooltip( - # id="x-lower-bound", - # target="slider-x", - # trigger="hover focus", - # placement="left", - # ), - # dbc.Tooltip( - # id="x-higher-bound", - # target="slider-x", - # trigger="hover focus", - # placement="right", - # ), - dbc.Popover( - dbc.PopoverBody("def", style={"width": "min-content", "opacity": "0.5"}), - target="slider-x", - trigger="hover", - placement="left", - id="x-min-indicator", - style={"width": "min-content"} - ), - dbc.Popover( - dbc.PopoverBody("def", style={"width": "min-content", "opacity": "0.5"}), - target="slider-x", - trigger="hover", - placement="right", - id="x-max-indicator", - style={"width": "min-content"} - ), + dbc.Tooltip( + id="x-min-indicator", + target="slider-x", + trigger="hover focus", + placement="left", + ), + dbc.Tooltip( + id="x-max-indicator", + target="slider-x", + trigger="hover focus", + placement="right", + ), dbc.Row( [ dbc.Col( diff --git a/src/lammps_bgrid_log.tmp b/src/lammps_bgrid_log.tmp deleted file mode 100644 index 3299cd3..0000000 --- a/src/lammps_bgrid_log.tmp +++ /dev/null @@ -1,110 +0,0 @@ -LAMMPS (15 Jun 2023 - Development - a5b262aefa) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Calculate SNAP descriptors on a 3D grid - -# pass in values ngridx, ngridy, ngridz, twojmax, rcutfac, atom_config_fname -# using command-line -var option - -# Initialize simulation - -units metal - -read_data ${atom_config_fname} -read_data ./lammps_input.tmp -Reading data file ... - triclinic box = (0 0 0) to (4.5196517 3.9141314 7.1397571) with tilt (-2.2598259 0 0) -WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - read_data CPU = 0.001 seconds -mass * 1.0 - -# Needs to be defined for Kokkos -run_style verlet - -# define grid compute and atom compute - -group snapgroup type 1 -16 atoms in group snapgroup -variable rfac0 equal 0.99363 -variable rmin0 equal 0 -variable wj equal 1 -variable radelem equal 0.5 -variable bzero equal 0 -variable quadratic equal 0 - -compute bgrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 4.67637 ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 0 bzeroflag ${bzero} quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 0 bzeroflag 0 quadraticflag ${quadratic} switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 0 bzeroflag 0 quadraticflag 0 switchflag ${switch} -compute bgrid all sna/grid grid 36 36 54 4.67637 0.99363 10 0.5 1 rmin0 0 bzeroflag 0 quadraticflag 0 switchflag 1 - -# is this important? or does it just need to be big enough? - -variable rcutneigh equal 2.0*${rcutfac}*${radelem} -variable rcutneigh equal 2.0*4.67637*${radelem} -variable rcutneigh equal 2.0*4.67637*0.5 - -pair_style zero ${rcutneigh} -pair_style zero 4.67637 -pair_coeff * * - -# define output - -thermo_style custom step temp ke pe vol c_bgrid[1][1] -thermo_modify norm yes - -run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.67637 - ghost atom cutoff = 6.67637 - binsize = 3.338185, bins = 3 2 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/tri - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.567 | 3.567 | 3.567 Mbytes - Step Temp KinEng PotEng Volume c_bgrid[1][1] - 0 0 0 0 126.30595 0 -Loop time of 1.5e-06 on 1 procs for 0 steps with 16 atoms - -333.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.5e-06 | | |100.00 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 956 ave 956 max 956 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1184 ave 1184 max 1184 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1184 -Ave neighs/atom = 74 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:29 From 07035513472d187bdb710e0e91b9ef99887caa35 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Thu, 4 Jan 2024 23:58:12 +0100 Subject: [PATCH 091/153] Added session_id-parameter for saving .cube at correct location (expecting "inference_data.cube" as name --- src/utils/mala_inference.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index 4e76fb8..9a7aa73 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -17,7 +17,7 @@ } -def run_mala_prediction(atoms_to_predict, model_and_temp, +def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, calc_total_energy=True): """ Perform a MALA prediction for an ase.Atoms object. @@ -31,6 +31,13 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, A dictionary containing the name of the model to use and the temperature at which to run inference on. + # TODO: pass dynamically generated path instead + session_id : string + unique identifier for the session used for storing uploaded and downloadable files. + Needed here for saving .cube at the correct location. + Download component is expecting file with name "inference_data.cube" + Path would be: "../sessions//density.cube" + Returns ------- results : dict From ca14f625dd232a8e3bf852fde31664c086812442 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 5 Jan 2024 00:18:40 +0100 Subject: [PATCH 092/153] Added component and callback for downloading data created by inference --- .gitignore | 2 +- src/app.py | 65 +++++++++++++++++++++----------- src/components/menu.py | 84 +++++++++++++++++++++++------------------- 3 files changed, 91 insertions(+), 60 deletions(-) diff --git a/.gitignore b/.gitignore index 2f61909..48ef305 100644 --- a/.gitignore +++ b/.gitignore @@ -1,4 +1,4 @@ -/src/upload/ +/src/session/ /src/lammps_bgrid_log.tmp /src/lammps_input.tmp /src/mala.pw.scf.in diff --git a/src/app.py b/src/app.py index 909e8ec..0368b72 100644 --- a/src/app.py +++ b/src/app.py @@ -1,10 +1,12 @@ # IMPORTS import json +import os import pathlib from timeit import default_timer as timer import dash import dash_bootstrap_components as dbc +import flask from dash.dependencies import Input, Output, State, ClientsideFunction from dash import Dash, dcc, html, Patch, clientside_callback @@ -95,8 +97,8 @@ server = app.server app.title = "MALAweb" -# Config of upload folder -du.configure_upload(app, r"./upload", http_request_handler=None) +# Config of session folder +du.configure_upload(app, r"./session", http_request_handler=None) # for publicly hosting this app, add http_request_handler=True and implement as in: # https://github.com/np-8/dash-uploader/blob/dev/docs/dash-uploader.md @@ -170,9 +172,9 @@ def click_reset(click): # sidebar_l collapses @app.callback( - Output("collapse-upload", "is_open"), - Input("open-upload", "n_clicks"), - Input("collapse-upload", "is_open"), + Output("collapse-session", "is_open"), + Input("open-session", "n_clicks"), + Input("collapse-session", "is_open"), prevent_initial_call=True, ) def toggle_upload_section(n_header, is_open): @@ -447,24 +449,24 @@ def updatePageState(trig1, state): # DASH-UPLOADER -# after file-upload, return upload-status (if successful) and dict with file-path and upload-id (for future verif?) +# after file-session, return session-status (if successful) and dict with file-path and session-id (for future verif?) def upload_exception(): # print("excepted file error") - return None, "File not supported", dash.no_update, dash.no_update, "upload-failure" + return None, "File not supported", dash.no_update, dash.no_update, "session-failure" # = FILE NOT SUPPORTED AS ASE INPUT (some formats listed in supported-files for ase are output only. This will only be filtered here) @du.callback( output=[ - Output("output-upload-state", "children"), + Output("output-session-state", "children"), Output("UP_STORE", "data"), Output("atom-limit-warning", "is_open"), Output("atoms_list", "children"), Output("atoms-preview", "figure"), - Output("upload-data", "className"), + Output("session-data", "className"), Output("BOUNDARIES_STORE", "data"), ], - id="upload-data", + id="session-data", ) def upload_callback(status): # <------- NEW: du.UploadStatus """ @@ -472,14 +474,14 @@ def upload_callback(status): # <------- NEW: du.UploadStatus :param status: All the info necessary to access (latest) uploaded files Output - upload-state: Upload-state below upload-area + session-state: Upload-state below session-area UP_STORE: dcc.Store-component, storing uploader-ID and path of uploaded file atom-limit-warning: Boolean for displaying long-computation-time-warning atoms_list: Table containing all atoms read by ASE atoms-preview: Figure previewing ASE-read Atoms - upload-data: Changing border-color of this component according to upload-status + session-data: Changing border-color of this component according to session-status """ - # print("OPT upload triggered by: ", dash.callback_context.triggered_id) + # print("OPT session triggered by: ", dash.callback_context.triggered_id) UP_STORE = { "ID": status.upload_id, "PATH": str(status.latest_file.resolve()), @@ -645,9 +647,9 @@ def upload_callback(status): # <------- NEW: du.UploadStatus fig.update_scenes(removeHoverLines) fig.add_trace(atoms_fig) - border_style = "upload-success" + border_style = "session-success" - # ValueError or File not sup. - exception for not supported formats (not yet filtered by upload-component) + # ValueError or File not sup. - exception for not supported formats (not yet filtered by session-component) except ValueError: r_atoms, UPDATE_TEXT, UP_STORE, table_rows, border_style = upload_exception() except ase.io.formats.UnknownFileTypeError: @@ -666,6 +668,22 @@ def upload_callback(status): # <------- NEW: du.UploadStatus # END DASH UPLOADER +# DATA DOWNLOAD CALLBACK +@app.callback( + Output("data-downloader", "data"), + Input("download-data", "n_clicks"), + State("UP_STORE", "data"), + prevent_initial_call=True +) +def download_data(click, up_data): + try: + return dcc.send_file("./session/{}/inference_data.cube".format(up_data["ID"])) + except FileNotFoundError: + print("File not found") + raise PreventUpdate + except TypeError: + print("No file uploaded") + raise PreventUpdate # CALLBACK TO ACTIVATE RUN-MALA-button @app.callback( @@ -693,7 +711,7 @@ def activate_runMALA_button(click, disabled, model, temp): # CALLBACK TO OPEN UPLOAD-MODAL # BUG: modal immediately closes after reuploading @app.callback( - Output("upload-modal", "is_open"), + Output("session-modal", "is_open"), [ Input("UP_STORE", "data"), Input("edit-input", "n_clicks"), @@ -761,6 +779,7 @@ def init_temp_choice(model_choice): @app.callback( Output("df_store", "data"), Output("unique_df", "data"), + Output("download-data", "disabled"), Input("run-mala", "n_clicks"), State("model-choice", "value"), State("model-temp", "value"), @@ -774,7 +793,7 @@ def updateDF(trig, model_choice, temp_choice, upload): :param reset: =INPUT - trigger for reset of stored data :param model_choice: =STATE - info on the cell-system (substance+temp(-range)), separated by | :param temp_choice: =STATE - chosen temperature - either defined by model-choice, or direct input inbetween range - :param upload: =STATE - dict(upload ID, filepath, ASE-Atoms-Obj as dict) + :param upload: =STATE - dict(session ID, filepath, ASE-Atoms-Obj as dict) :return: returns a dictionary with the data necessary to render to store-component @@ -792,12 +811,16 @@ def updateDF(trig, model_choice, temp_choice, upload): model_temp_path = {"name": model_choice, "temperature": float(temp_choice)} # ASE.reading to receive ATOMS-objs, to pass to MALA-inference - # no ValueError Exception needed, bc this is done directly on upload + # no ValueError Exception needed, bc this is done directly on session read_atoms = ase.Atoms.fromdict(upload["ATOMS"]) # (a) GET DATA FROM MALA (/ inference script) - mala_data = run_mala_prediction(read_atoms, model_temp_path) + mala_data = run_mala_prediction( + atoms_to_predict=read_atoms, + model_and_temp=model_temp_path, + session_id=upload["ID"], + ) # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) density = mala_data["density"] @@ -908,7 +931,7 @@ def updateDF(trig, model_choice, temp_choice, upload): "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } print("end of DF update") - return df_store, unique_df + return df_store, unique_df, False # SC SETTINGS STORING @@ -1054,7 +1077,7 @@ def update_indicators_y(value, unique_data): Output("z-lower-bound", "children"), Output("z-higher-bound", "children"), Input("slider-z", "value"), - State("unique_store", "data"), + State("unique_df", "data"), ) def update_indicators_z(value, unique_data): if unique_data is None: # in case of reset: diff --git a/src/components/menu.py b/src/components/menu.py index 3682963..14bc64b 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -40,7 +40,7 @@ atoms_table = dbc.Table(table_header + table_body, bordered=True) """ -Popup-Modal on accepted file-upload +Popup-Modal on accepted file-session (called in sidebar below) """ upload_modal = dbc.Modal( @@ -151,7 +151,7 @@ style={"justifyContent": "center"}, ), ], - id="upload-modal", + id="session-modal", size="lg", is_open=False, ) @@ -176,18 +176,19 @@ className="logo", ), html.Hr(style={"marginBottom": "2rem", "marginTop": "1rem", "width": "5rem"}), + # Upload Section dbc.Card( html.H6( children="File-Upload", style={"margin": "5px"}, - id="open-upload", + id="open-session", n_clicks=0, ), style={"textAlign": "center"}, ), dbc.Collapse( dbc.Card( - dbc.CardBody( # Upload Section + dbc.CardBody( html.Div( [ html.Div( @@ -219,57 +220,64 @@ ), # dash-uploader component (not vanilla) du.Upload( - id="upload-data", text="Drag & Drop or Click to select" + id="session-data", text="Drag & Drop or Click to select" ), # Can't manage to extract list of ASE-supported extensions from these IOFormats in: # print(ase.io.formats.ioformats), # -> TODO property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons for web-hosting) html.Div( - "Awaiting upload..", - id="output-upload-state", + "Awaiting session..", + id="output-session-state", style={ "margin": "2px", "fontSize": "0.85em", "textAlign": "center", }, ), - html.Hr( - style={ - "marginBottom": "1rem", - "marginTop": "1rem", - "width": "5rem", - } - ), - dbc.Button( - "Edit", - id="edit-input", - color="success", - style={ - "lineHeight": "0.85em", - "height": "min-content", - "width": "100%", - "fontSize": "0.85em", - }, - ), - dbc.Button( - "Reset", - id="reset-data", - color="danger", - style={ - "lineHeight": "0.85em", - "height": "min-content", - "width": "100%", - "fontSize": "0.85em", - }, - ), ], - className="upload-section", + className="session-section", ), ) ), - id="collapse-upload", + id="collapse-session", is_open=True, ), + dbc.Button( + "Download", + id="download-data", + #download="inference_data.cube", + color="info", + style={ + "lineHeight": "0.85em", + "height": "min-content", + "width": "100%", + "fontSize": "0.85em", + }, + disabled=True, + ), + dcc.Download(id="data-downloader"), + dbc.Button( + "Edit", + id="edit-input", + color="success", + style={ + "lineHeight": "0.85em", + "height": "min-content", + "width": "100%", + "fontSize": "0.85em", + }, + ), + dbc.Button( + "Reset", + id="reset-data", + color="danger", + style={ + "lineHeight": "0.85em", + "height": "min-content", + "width": "100%", + "fontSize": "0.85em", + }, + ), upload_modal, ], className="sidebar", From 8be4613872b0c021f64eb523a4a86753d7c4b66f Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 5 Jan 2024 00:25:25 +0100 Subject: [PATCH 093/153] Disabled data-download after data-reset --- src/app.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/app.py b/src/app.py index 0368b72..bc8d86f 100644 --- a/src/app.py +++ b/src/app.py @@ -163,11 +163,12 @@ Output("settings-offcanvas", "is_open", allow_duplicate=True), Output("offcanvas-bot", "is_open", allow_duplicate=True), Output("UP_STORE", "data", allow_duplicate=True), + Output("download-data", "disabled", allow_duplicate=True), Input("reset-data", "n_clicks"), prevent_initial_call=True, ) def click_reset(click): - return "landing", None, False, False, None + return "landing", None, False, False, None, True # sidebar_l collapses From 55495e36c31577ce5192c95a42b3a9f3140c7acc Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 5 Jan 2024 00:44:01 +0100 Subject: [PATCH 094/153] Fixed bug of plot not updating after running inference on already uploaded, infered and plotted data (via edit-button) --- src/app.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/app.py b/src/app.py index bc8d86f..f2d81ce 100644 --- a/src/app.py +++ b/src/app.py @@ -1173,6 +1173,7 @@ def updatePlot( ): # print("OPT update-Plot-trigger: ", dash.callback_context.triggered_id) # TODO: make this function more efficient + print("PLOT UPDATE", dash.callback_context.triggered_id) patched_fig = Patch() # DATA @@ -1184,7 +1185,7 @@ def updatePlot( new_cam = stored_cam_settings # INIT PLOT - if dash.callback_context.triggered[0]["prop_id"] == "." or dash.callback_context.triggered == "df_store": + if dash.callback_context.triggered[0]["prop_id"] == "." or dash.callback_context.triggered_id == "df_store": print("INIT Plot") # Our main figure = scatter plot From 55a3a31a68ab263add75ada3611a11703137fdca Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 5 Jan 2024 00:50:50 +0100 Subject: [PATCH 095/153] Changed default size options | added dcc.Download-component and buttons --- src/components/settings.py | 34 ++++++++++++++++++++++++++++++++-- 1 file changed, 32 insertions(+), 2 deletions(-) diff --git a/src/components/settings.py b/src/components/settings.py index 2c2c1ca..7791960 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -78,8 +78,8 @@ html.H6("", id="sz/isosurf-label", style={"fontSize": "0.95em"}), html.Div( dcc.Slider( - 4, - 16, + 2, + 12, 2, value=10, id="sc-size", @@ -100,6 +100,36 @@ style={"width": "7em", "marginLeft": "1.5rem"}, size="sm", ), + html.Hr(), + # this button might not be needed + # - another du.uploader-component instead + # - but maybe as "apply" button + # TODO: put inside collapsable card + dbc.Button( + "Import", + id="import-settings", + color="info", + style={ + "lineHeight": "0.85em", + "height": "min-content", + "width": "100%", + "fontSize": "0.85em", + }, + disabled=True, + ), + dbc.Button( + "Export", + id="export-settings", + color="info", + style={ + "lineHeight": "0.85em", + "height": "min-content", + "width": "100%", + "fontSize": "0.85em", + }, + disabled=True, + ), + dcc.Download(id="settings-downloader"), ] ) ), From 35fcfed9e1d6416bc4fed8aa06e09391910e19b8 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 5 Jan 2024 18:18:01 +0100 Subject: [PATCH 096/153] .gitignore updates --- .gitignore | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.gitignore b/.gitignore index c8442c8..51e0f4b 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,6 @@ /src/upload/ /test/ /test_data/ +/src/lammps_bgrid_log.tmp +/src/lammps_input.tmp +/src/mala.pw.scf.in From e8246a645f243c1c0ce34956c4d0aa7af73e339c Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 5 Jan 2024 18:54:10 +0100 Subject: [PATCH 097/153] added settings.json export and download; path need adjustment to session --- .idea/misc.xml | 2 +- src/app.py | 17 ++++++++++++++++- src/components/settings.py | 2 +- 3 files changed, 18 insertions(+), 3 deletions(-) diff --git a/.idea/misc.xml b/.idea/misc.xml index 15b67c1..ad1b615 100644 --- a/.idea/misc.xml +++ b/.idea/misc.xml @@ -3,7 +3,7 @@ - + diff --git a/src/app.py b/src/app.py index f2d81ce..17c94c4 100644 --- a/src/app.py +++ b/src/app.py @@ -935,7 +935,7 @@ def updateDF(trig, model_choice, temp_choice, upload): return df_store, unique_df, False -# SC SETTINGS STORING +# SETTINGS STORING @app.callback( Output("plot_settings", "data"), Output("sc-outline", "value"), @@ -988,6 +988,21 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): # END UPDATE FOR STORED DATA +# EXPORT SETTINGS +@app.callback( + Output("settings-downloader", "data"), + Input("export-settings", "n_clicks"), + State("plot_settings", "data"), + prevent_initial_call=True +) +def export_settings(click, data): + print(data) + # Writing to settings.json + with open("settings.json", "w") as outfile: + json.dumps(data) + + return dcc.send_file(path=os.getcwd()+"/settings.json", filename="settings.json") + @app.callback( [ Output("slider-x", "min"), diff --git a/src/components/settings.py b/src/components/settings.py index 7791960..6f8195a 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -127,7 +127,7 @@ "width": "100%", "fontSize": "0.85em", }, - disabled=True, + disabled=False, ), dcc.Download(id="settings-downloader"), ] From 27497e971ec206ba8523fa0a1151105ba40b3d4b Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sat, 6 Jan 2024 18:40:08 +0100 Subject: [PATCH 098/153] implemented session-path for settings.json creation (and download) --- src/app.py | 18 ++++++++++++------ 1 file changed, 12 insertions(+), 6 deletions(-) diff --git a/src/app.py b/src/app.py index 17c94c4..e17bd6d 100644 --- a/src/app.py +++ b/src/app.py @@ -1,7 +1,7 @@ # IMPORTS import json import os -import pathlib +from pathlib import Path from timeit import default_timer as timer import dash @@ -993,15 +993,21 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): Output("settings-downloader", "data"), Input("export-settings", "n_clicks"), State("plot_settings", "data"), + State("UP_STORE", "data"), prevent_initial_call=True ) -def export_settings(click, data): +def export_settings(click, data, up_store): print(data) # Writing to settings.json - with open("settings.json", "w") as outfile: - json.dumps(data) - - return dcc.send_file(path=os.getcwd()+"/settings.json", filename="settings.json") + if type(up_store) is not str: + raise PreventUpdate + else: + session_id = up_store['ID'] + session_path = f"session/{session_id}".format(session_id=session_id) + with Path(session_path) as path: + print(path) + #path.write_text(json.dumps(data)) + return dcc.send_file(path=os.getcwd()+"/settings.json", filename="settings.json") @app.callback( [ From 80aa274e35b026c61b250b3504a07449fb073aa7 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 7 Jan 2024 01:48:47 +0100 Subject: [PATCH 099/153] included tools in config export and import | only updating backend data by importing config for now --- src/app.py | 200 ++++++++++++++++++++++++++++--------- src/components/menu.py | 2 +- src/components/settings.py | 23 +++-- src/components/tools.py | 8 +- 4 files changed, 173 insertions(+), 60 deletions(-) diff --git a/src/app.py b/src/app.py index e17bd6d..f85939a 100644 --- a/src/app.py +++ b/src/app.py @@ -1,4 +1,5 @@ # IMPORTS +import base64 import json import os from pathlib import Path @@ -262,11 +263,11 @@ def toggle_tools(n_sc_s, is_open): # toggle rangesliders @app.callback( - Output("slider-x", "disabled"), - Output("sc-active-x", "active"), - Input("sc-active-x", "n_clicks"), + Output("slider-x", "disabled", allow_duplicate=True), + Output("slice-x", "active", allow_duplicate=True), + Input("slice-x", "n_clicks"), Input("slider-x", "disabled"), - State("sc-active-x", "active"), + State("slice-x", "active"), prevent_initial_call=True, ) def toggle_x_cs(n_x, active, bc): @@ -275,11 +276,11 @@ def toggle_x_cs(n_x, active, bc): @app.callback( - Output("slider-y", "disabled"), - Output("sc-active-y", "active"), - Input("sc-active-y", "n_clicks"), + Output("slider-y", "disabled", allow_duplicate=True), + Output("slice-y", "active", allow_duplicate=True), + Input("slice-y", "n_clicks"), Input("slider-y", "disabled"), - State("sc-active-y", "active"), + State("slice-y", "active"), prevent_initial_call=True, ) def toggle_y_cs(n_x, active, bc): @@ -288,11 +289,11 @@ def toggle_y_cs(n_x, active, bc): @app.callback( - Output("slider-z", "disabled"), - Output("sc-active-z", "active"), - Input("sc-active-z", "n_clicks"), + Output("slider-z", "disabled", allow_duplicate=True), + Output("slice-z", "active", allow_duplicate=True), + Input("slice-z", "n_clicks"), Input("slider-z", "disabled"), - State("sc-active-z", "active"), + State("slice-z", "active"), prevent_initial_call=True, ) def toggle_z_cs(n_x, active, bc): @@ -301,16 +302,16 @@ def toggle_z_cs(n_x, active, bc): @app.callback( - Output("slider-val", "disabled"), - Output("active-dense", "active"), - Output("active-dense", "disabled"), - Input("active-dense", "n_clicks"), + Output("slider-val", "disabled", allow_duplicate=True), + Output("filter-val", "active", allow_duplicate=True), + Output("filter-val", "disabled"), + Input("filter-val", "n_clicks"), State("slider-val", "disabled"), - State("active-dense", "active"), + State("filter-val", "active"), prevent_initial_call=True, ) def toggle_density_sc(n_d, active, bc): - if dash.callback_context.triggered_id == "active-dense": + if dash.callback_context.triggered_id == "filter-val": return not active, not bc, False else: return True, False, True @@ -318,10 +319,10 @@ def toggle_density_sc(n_d, active, bc): # TODO this can be included in tools_update @app.callback( - Output("slider-x", "value"), - Output("slider-y", "value"), - Output("slider-z", "value"), - Output("slider-val", "value"), + Output("slider-x", "value", allow_duplicate=True), + Output("slider-y", "value", allow_duplicate=True,), + Output("slider-z", "value", allow_duplicate=True,), + Output("slider-val", "value", allow_duplicate=True,), Input("reset-cs-x", "n_clicks"), Input("reset-cs-y", "n_clicks"), Input("reset-cs-z", "n_clicks"), @@ -499,7 +500,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus UP_STORE["ATOMS"] = r_atoms.todict() # delete uploaded file right after it's read by ASE - could be problematic, will see # TODO: delete session path either right here, or when session ends (how?) - pathlib.Path(str(status.latest_file.resolve())).unlink() + Path(str(status.latest_file.resolve())).unlink() if r_atoms.get_global_number_of_atoms() > ATOM_LIMIT: LIMIT_EXCEEDED = True @@ -540,7 +541,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus name="Cell", ) ) - boundarie1 = go.Scatter3d( + boundary1 = go.Scatter3d( name="cell", x=x_points, y=y_points, @@ -576,7 +577,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus showlegend=False, ) ) - boundarie2 = go.Scatter3d( + boundary2 = go.Scatter3d( name="cell", x=x_points, y=y_points, @@ -602,7 +603,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus showlegend=False, ) ) - boundarie3 = go.Scatter3d( + boundary3 = go.Scatter3d( name="cell", x=x_points, y=y_points, @@ -633,7 +634,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus showlegend=False, ) ) - boundarie4 = go.Scatter3d( + boundary4 = go.Scatter3d( name="cell", x=x_points, y=y_points, @@ -644,7 +645,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus showlegend=False, ) - boundaries = [boundarie1, boundarie2, boundarie3, boundarie4] + boundaries = [boundary1, boundary2, boundary3, boundary4] fig.update_scenes(removeHoverLines) fig.add_trace(atoms_fig) @@ -669,6 +670,87 @@ def upload_callback(status): # <------- NEW: du.UploadStatus # END DASH UPLOADER +# IMPORT SETTINGS - DCC Uploader + +# should also update the settings_components so backend settings are in sync with frontend +# should include tools +@app.callback( + Output("import-settings", "contents"), + Output("plot_settings", "data", allow_duplicate=True), + Output("slider-val", "value"), + Output("filter-val", "active"), + Output("slider-x", "value"), + Output("slice-x", "active"), + Output("slider-y", "value"), + Output("slice-y", "active"), + Output("slider-z", "value"), + Output("slice-z", "active"), + Input("import-settings", "contents"), + prevent_initial_call=True +) +def import_config(contents): + ''' + + Parameters + ---------- + contents: base64 encoded string (JSON) that will be decoded, parsed and split up into returns for tools (multiple) and settings (one return to plot_settings) + + Returns + ------- + + ''' + print("config importer starting") + if contents is None: + raise PreventUpdate + else: + content_type, content_string = contents.split(',') + decoded = base64.b64decode(content_string) + json_decoded = json.loads(decoded) + + print("importing: ", json_decoded) + if "tools" in json_decoded.keys(): + imported_tools = json_decoded["tools"] + ... + # split this up into multiple returns (2 for each slider =8 total) + + if "settings" in json_decoded.keys(): + return ( + None, json_decoded["settings"], + imported_tools["val_val"], imported_tools["val_act"], + imported_tools["x_val"], imported_tools["x_act"], + imported_tools["y_val"], imported_tools["y_act"], + imported_tools["z_val"], imported_tools["z_act"] + ) + else: + return ( + None, dash.no_update, + imported_tools["val_val"], imported_tools["val_act"], + imported_tools["x_val"], imported_tools["x_act"], + imported_tools["y_val"], imported_tools["y_act"], + imported_tools["z_val"], imported_tools["z_act"] + ) + + elif "settings" in json_decoded.keys(): + return ( + None, json_decoded["settings"], + dash.no_update, dash.no_update, + dash.no_update, dash.no_update, + dash.no_update, dash.no_update, + dash.no_update, dash.no_update + ) + + else: + return ( + None, dash.no_update, + dash.no_update, dash.no_update, + dash.no_update, dash.no_update, + dash.no_update, dash.no_update, + dash.no_update, dash.no_update + ) + + +# END IMPORT SETTINGS + # DATA DOWNLOAD CALLBACK @app.callback( Output("data-downloader", "data"), @@ -938,13 +1020,13 @@ def updateDF(trig, model_choice, temp_choice, upload): # SETTINGS STORING @app.callback( Output("plot_settings", "data"), - Output("sc-outline", "value"), + Output("show-outline", "value"), Input("sc-size", "value"), - Input("sc-outline", "value"), - Input("sc-atoms", "value"), + Input("show-outline", "value"), + Input("show-atoms", "value"), Input("sc-opac", "value"), State("plot_settings", "data"), - Input("cell-boundaries", "value"), + Input("show-cell", "value"), ) def update_settings_store(size, outline, atoms, opac, saved, cell): # print("OPT settings-store-update triggered by: ", dash.callback_context.triggered_id) @@ -969,15 +1051,15 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): if opac < 1: outline = False settings["outline"] = dict(width=0, color="DarkSlateGrey") - elif dash.callback_context.triggered_id == "sc-outline": + elif dash.callback_context.triggered_id == "show-outline": # Define outline settings if outline: settings["outline"] = dict(width=1, color="DarkSlateGrey") else: settings["outline"] = dict(width=0, color="DarkSlateGrey") - elif dash.callback_context.triggered_id == "sc-atoms": + elif dash.callback_context.triggered_id == "show-atoms": settings["atoms"] = atoms - elif dash.callback_context.triggered_id == "cell-boundaries": + elif dash.callback_context.triggered_id == "show-cell": if cell: settings["cell"] = 5 else: @@ -989,25 +1071,50 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): # END UPDATE FOR STORED DATA # EXPORT SETTINGS +# TODO: include CAM-data @app.callback( Output("settings-downloader", "data"), Input("export-settings", "n_clicks"), State("plot_settings", "data"), + State("slider-val", "value"), + State("filter-val", "active"), + State("slider-x", "value"), + State("slice-x", "active"), + State("slider-y", "value"), + State("slice-y", "active"), + State("slider-z", "value"), + State("slice-z", "active"), State("UP_STORE", "data"), prevent_initial_call=True ) -def export_settings(click, data, up_store): - print(data) +def export_settings(click, data, val_val, val_act, x_val, x_act, y_val, y_act, z_val, z_act, up_store): # Writing to settings.json - if type(up_store) is not str: + # TODO could use better type/null checks + if type(up_store["ID"]) is not str: + print("not exporting settings") raise PreventUpdate else: + print("exporting settings") session_id = up_store['ID'] session_path = f"session/{session_id}".format(session_id=session_id) - with Path(session_path) as path: - print(path) - #path.write_text(json.dumps(data)) - return dcc.send_file(path=os.getcwd()+"/settings.json", filename="settings.json") + + # parse settings-file + config = { + 'settings': data, + 'tools': { + 'val_val': val_val, + 'val_act': val_act, + 'x_val': x_val, + 'x_act': x_act, + 'y_val': y_val, + 'y_act': y_act, + 'z_val': z_val, + 'z_act': z_act, + } + } + with open(Path(session_path+"/settings.json"), "w") as f: + json.dump(config, f) + return dcc.send_file(path=Path(session_path+"/settings.json"), filename="settings.json") @app.callback( [ @@ -1195,6 +1302,7 @@ def updatePlot( # print("OPT update-Plot-trigger: ", dash.callback_context.triggered_id) # TODO: make this function more efficient print("PLOT UPDATE", dash.callback_context.triggered_id) + print(settings) patched_fig = Patch() # DATA @@ -1354,13 +1462,13 @@ def updatePlot( Output("scatter-plot", "figure"), # Tools Input("slider-val", "value"), - Input("active-dense", "active"), + Input("filter-val", "active"), Input("slider-x", "value"), - Input("sc-active-x", "active"), + Input("slice-x", "active"), Input("slider-y", "value"), - Input("sc-active-y", "active"), + Input("slice-y", "active"), Input("slider-z", "value"), - Input("sc-active-z", "active"), + Input("slice-z", "active"), # Data State("df_store", "data"), State("cam_store", "data"), diff --git a/src/components/menu.py b/src/components/menu.py index 14bc64b..8c77c9c 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -218,7 +218,7 @@ target="supported-files", trigger="legacy", ), - # dash-uploader component (not vanilla) + # dash-uploader component du.Upload( id="session-data", text="Drag & Drop or Click to select" ), diff --git a/src/components/settings.py b/src/components/settings.py index 6f8195a..f8425e1 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -59,19 +59,19 @@ dbc.Checkbox( label="Outline", value=True, - id="sc-outline", + id="show-outline", style={"textAlign": "left", "fontSize": "0.85em"}, ), dbc.Checkbox( label="Atoms", value=True, - id="sc-atoms", + id="show-atoms", style={"textAlign": "left", "fontSize": "0.85em"}, ), dbc.Checkbox( label="Cell", value=True, - id="cell-boundaries", + id="show-cell", style={"textAlign": "left", "fontSize": "0.85em"}, ), html.Hr(), @@ -106,17 +106,23 @@ # - but maybe as "apply" button # TODO: put inside collapsable card dbc.Button( - "Import", - id="import-settings", + dcc.Upload("Import", + id="import-settings", + multiple=False, + max_size=500, + accept=".json", + style={ + "lineHeight": "0.85em", + "height": "min-content", + "fontSize": "0.85em", + }), color="info", style={ - "lineHeight": "0.85em", "height": "min-content", "width": "100%", - "fontSize": "0.85em", }, - disabled=True, ), + dbc.Button( "Export", id="export-settings", @@ -137,7 +143,6 @@ style={"textAlign": "center"}, ) - """ Inserting sidebar into Off-Canvas """ diff --git a/src/components/tools.py b/src/components/tools.py index 458414c..080f965 100644 --- a/src/components/tools.py +++ b/src/components/tools.py @@ -18,7 +18,7 @@ [ dbc.Button( "X", - id="sc-active-x", + id="slice-x", active=False, outline=True, color="danger", @@ -26,7 +26,7 @@ ), dbc.Button( "Y", - id="sc-active-y", + id="slice-y", active=False, outline=True, color="success", @@ -34,7 +34,7 @@ ), dbc.Button( "Z", - id="sc-active-z", + id="slice-z", active=False, outline=True, color="primary", @@ -42,7 +42,7 @@ ), dbc.Button( "Density", - id="active-dense", + id="filter-val", active=False, outline=True, color="dark", From 45498d89b615dad13380b9cd0cd0f07bcf1f1a04 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 7 Jan 2024 12:00:37 +0100 Subject: [PATCH 100/153] messing around with application of imported config and sliders --- src/app.py | 79 +++++++++++++++++++++++++++++++++++++----------------- 1 file changed, 54 insertions(+), 25 deletions(-) diff --git a/src/app.py b/src/app.py index f85939a..ffb9c55 100644 --- a/src/app.py +++ b/src/app.py @@ -261,61 +261,87 @@ def toggle_tools(n_sc_s, is_open): return not is_open -# toggle rangesliders +# toggle button x @app.callback( - Output("slider-x", "disabled", allow_duplicate=True), Output("slice-x", "active", allow_duplicate=True), Input("slice-x", "n_clicks"), - Input("slider-x", "disabled"), State("slice-x", "active"), prevent_initial_call=True, ) -def toggle_x_cs(n_x, active, bc): +def toggle_x_slice(n_x, active): if n_x: - return not active, not bc + return not active + +# toggle slider x +@app.callback( + Output("slider-x", "disabled", allow_duplicate=True), + Input("slice-x", "active"), + prevent_initial_call=True, +) +def toggle_x_slider(active): + return not active +# toggle button y @app.callback( - Output("slider-y", "disabled", allow_duplicate=True), Output("slice-y", "active", allow_duplicate=True), Input("slice-y", "n_clicks"), - Input("slider-y", "disabled"), State("slice-y", "active"), prevent_initial_call=True, ) -def toggle_y_cs(n_x, active, bc): +def toggle_y_slice(n_x, active): if n_x: - return not active, not bc + return not active +# toggle slider y +@app.callback( + Output("slider-y", "disabled", allow_duplicate=True), + Input("slice-y", "active"), + prevent_initial_call=True, +) +def toggle_y_slider(active): + return not active +# toggle button z @app.callback( - Output("slider-z", "disabled", allow_duplicate=True), Output("slice-z", "active", allow_duplicate=True), Input("slice-z", "n_clicks"), - Input("slider-z", "disabled"), State("slice-z", "active"), prevent_initial_call=True, ) -def toggle_z_cs(n_x, active, bc): +def toggle_z_slice(n_x, active): if n_x: - return not active, not bc + return not active +# toggle slider z +@app.callback( + Output("slider-z", "disabled", allow_duplicate=True), + Input("slice-z", "active"), + prevent_initial_call=True, +) +def toggle_z_slider(active): + return not active +# toggle button val @app.callback( - Output("slider-val", "disabled", allow_duplicate=True), Output("filter-val", "active", allow_duplicate=True), - Output("filter-val", "disabled"), Input("filter-val", "n_clicks"), - State("slider-val", "disabled"), State("filter-val", "active"), prevent_initial_call=True, ) -def toggle_density_sc(n_d, active, bc): - if dash.callback_context.triggered_id == "filter-val": - return not active, not bc, False - else: - return True, False, True - # active actually is the disabled parameter! +def toggle_val_slice(n_x, active): + if n_x: + return not active + +# toggle slider val +@app.callback( + Output("slider-val", "disabled", allow_duplicate=True), + Input("filter-val", "active"), + prevent_initial_call=True, +) +def toggle_val_slider(active): + return not active + # TODO this can be included in tools_update @app.callback( @@ -710,7 +736,6 @@ def import_config(contents): print("importing: ", json_decoded) if "tools" in json_decoded.keys(): imported_tools = json_decoded["tools"] - ... # split this up into multiple returns (2 for each slider =8 total) if "settings" in json_decoded.keys(): @@ -1133,13 +1158,15 @@ def export_settings(click, data, val_val, val_act, x_val, x_act, y_val, y_act, z ], [ Input("unique_df", "data"), + Input("import-settings", "last_modified"), ], ) -def update_tools(data): +def update_tools(data, config_imported): # print("OPT tools-update triggered by: ", dash.callback_context.triggered_id) if data is None: # in case of reset: raise PreventUpdate else: + print("Tool update") return ( 0, len(data["x"]) - 1, @@ -1302,7 +1329,6 @@ def updatePlot( # print("OPT update-Plot-trigger: ", dash.callback_context.triggered_id) # TODO: make this function more efficient print("PLOT UPDATE", dash.callback_context.triggered_id) - print(settings) patched_fig = Patch() # DATA @@ -1489,6 +1515,7 @@ def slicePlot( if f_data is None: raise PreventUpdate df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) + print(df) dfu = ( df.copy() ) # this is a subset of df after one if-case is run. For every if-case, we need the subset+the original @@ -1509,6 +1536,8 @@ def slicePlot( dfu["x"] <= np.unique(df["x"])[high] ) dfu = dfu[mask] + print("MASK: ", mask) + print("DF: ", dfu) # slice Y if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: From 9b1ae8e09c614669f527b70ade8b6c1473c1bf37 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sat, 20 Jan 2024 00:43:40 +0100 Subject: [PATCH 101/153] config-import now to front-end, which triggers update_config_store (opposed to importing to that and not updating frontend as before) --- src/app.py | 176 +++++++++++++++++++++++-------------- src/components/settings.py | 7 +- 2 files changed, 112 insertions(+), 71 deletions(-) diff --git a/src/app.py b/src/app.py index ffb9c55..d5af8d2 100644 --- a/src/app.py +++ b/src/app.py @@ -6,6 +6,7 @@ from timeit import default_timer as timer import dash +import dash.exceptions import dash_bootstrap_components as dbc import flask @@ -272,6 +273,7 @@ def toggle_x_slice(n_x, active): if n_x: return not active + # toggle slider x @app.callback( Output("slider-x", "disabled", allow_duplicate=True), @@ -293,6 +295,7 @@ def toggle_y_slice(n_x, active): if n_x: return not active + # toggle slider y @app.callback( Output("slider-y", "disabled", allow_duplicate=True), @@ -302,6 +305,7 @@ def toggle_y_slice(n_x, active): def toggle_y_slider(active): return not active + # toggle button z @app.callback( Output("slice-z", "active", allow_duplicate=True), @@ -313,6 +317,7 @@ def toggle_z_slice(n_x, active): if n_x: return not active + # toggle slider z @app.callback( Output("slider-z", "disabled", allow_duplicate=True), @@ -322,6 +327,7 @@ def toggle_z_slice(n_x, active): def toggle_z_slider(active): return not active + # toggle button val @app.callback( Output("filter-val", "active", allow_duplicate=True), @@ -333,6 +339,7 @@ def toggle_val_slice(n_x, active): if n_x: return not active + # toggle slider val @app.callback( Output("slider-val", "disabled", allow_duplicate=True), @@ -346,9 +353,9 @@ def toggle_val_slider(active): # TODO this can be included in tools_update @app.callback( Output("slider-x", "value", allow_duplicate=True), - Output("slider-y", "value", allow_duplicate=True,), - Output("slider-z", "value", allow_duplicate=True,), - Output("slider-val", "value", allow_duplicate=True,), + Output("slider-y", "value", allow_duplicate=True, ), + Output("slider-z", "value", allow_duplicate=True, ), + Output("slider-val", "value", allow_duplicate=True, ), Input("reset-cs-x", "n_clicks"), Input("reset-cs-y", "n_clicks"), Input("reset-cs-z", "n_clicks"), @@ -702,7 +709,14 @@ def upload_callback(status): # <------- NEW: du.UploadStatus # should include tools @app.callback( Output("import-settings", "contents"), - Output("plot_settings", "data", allow_duplicate=True), + Output("show-outline", "value", allow_duplicate=True), + Output("show-atoms", "value"), + Output("show-cell", "value"), + Output("particle-size", "value"), + Output("opacity", "value"), + + #Output("plot_settings", "data", allow_duplicate=True), + Output("slider-val", "value"), Output("filter-val", "active"), Output("slider-x", "value"), @@ -723,6 +737,7 @@ def import_config(contents): Returns ------- + values to each component, which the update settings_store, which then updates the plot ''' print("config importer starting") @@ -739,39 +754,57 @@ def import_config(contents): # split this up into multiple returns (2 for each slider =8 total) if "settings" in json_decoded.keys(): + # CASE 1: Settings and Tools are included in imported config + imported_settings = json_decoded["settings"] return ( - None, json_decoded["settings"], + None, imported_settings["outline"], + imported_settings["atoms"], imported_settings["cell"], + imported_settings["size"], imported_settings["opacity"], + imported_tools["val_val"], imported_tools["val_act"], imported_tools["x_val"], imported_tools["x_act"], imported_tools["y_val"], imported_tools["y_act"], imported_tools["z_val"], imported_tools["z_act"] - ) + ) else: + # CASE 2: No Settings, but Tools are imported in config return ( None, dash.no_update, + dash.no_update, dash.no_update, + dash.no_update, dash.no_update, + imported_tools["val_val"], imported_tools["val_act"], imported_tools["x_val"], imported_tools["x_act"], imported_tools["y_val"], imported_tools["y_act"], imported_tools["z_val"], imported_tools["z_act"] - ) + ) elif "settings" in json_decoded.keys(): + # CASE 3: Settings, but no Tools are imported in config + imported_settings = json_decoded["settings"] return ( - None, json_decoded["settings"], + None, imported_settings["outline"], + imported_settings["atoms"], imported_settings["cell"], + imported_settings["size"], imported_settings["opacity"], + dash.no_update, dash.no_update, dash.no_update, dash.no_update, dash.no_update, dash.no_update, dash.no_update, dash.no_update - ) + ) else: + # CASE 4: Nothing is imported to config return ( None, dash.no_update, + dash.no_update, dash.no_update, + dash.no_update, dash.no_update, + dash.no_update, dash.no_update, dash.no_update, dash.no_update, dash.no_update, dash.no_update, dash.no_update, dash.no_update - ) + ) # END IMPORT SETTINGS @@ -793,6 +826,7 @@ def download_data(click, up_data): print("No file uploaded") raise PreventUpdate + # CALLBACK TO ACTIVATE RUN-MALA-button @app.callback( Output("run-mala", "disabled", allow_duplicate=True), @@ -913,7 +947,7 @@ def updateDF(trig, model_choice, temp_choice, upload): on MALA-call, give ATOMS-objs & model_choice -> returns density data and energy values + a .cube-file """ - #print("OPT df-update triggered by: ", dash.callback_context.triggered_id) + # print("OPT df-update triggered by: ", dash.callback_context.triggered_id) if upload is None: raise PreventUpdate model_temp_path = {"name": model_choice, "temperature": float(temp_choice)} @@ -1004,7 +1038,6 @@ def updateDF(trig, model_choice, temp_choice, upload): "val": np.unique(density), } - """ Importing Data Parameters imported from: @@ -1046,51 +1079,59 @@ def updateDF(trig, model_choice, temp_choice, upload): @app.callback( Output("plot_settings", "data"), Output("show-outline", "value"), - Input("sc-size", "value"), + Input("particle-size", "value"), Input("show-outline", "value"), Input("show-atoms", "value"), - Input("sc-opac", "value"), + Input("opacity", "value"), State("plot_settings", "data"), Input("show-cell", "value"), ) -def update_settings_store(size, outline, atoms, opac, saved, cell): +def update_config_store(size, outline, atoms, opac, saved, cell): # print("OPT settings-store-update triggered by: ", dash.callback_context.triggered_id) + print("updating settings_store") + + # NO SETTINGS DATA STORED + # if dash.callback_context.triggered_id is initial CB if saved is None: # default settings + + print("id: ", dash.ctx.triggered_id) settings = { "size": 10, # particle size - "opac": 1, # particle opacity + "opacity": 1, # particle opacity "outline": dict(width=1, color="DarkSlateGrey"), # particle outline "atoms": True, - "cell": 5, # cell boundaries (color) + "cell": 5, # cell boundaries (width) } + return settings, True - else: - settings = saved - if dash.callback_context.triggered_id == "sc-size": - settings["size"] = size - elif dash.callback_context.triggered_id == "sc-opac": + # SETTINGS DATA STORED + settings_patch = Patch() + + if dash.callback_context.triggered_id == "particle-size": + settings_patch["size"] = size + elif dash.callback_context.triggered_id == "opacity": if opac is None: raise PreventUpdate - settings["opac"] = opac + settings_patch["opacity"] = opac if opac < 1: outline = False - settings["outline"] = dict(width=0, color="DarkSlateGrey") + settings_patch["outline"] = dict(width=0, color="DarkSlateGrey") elif dash.callback_context.triggered_id == "show-outline": # Define outline settings if outline: - settings["outline"] = dict(width=1, color="DarkSlateGrey") + settings_patch["outline"] = dict(width=1, color="DarkSlateGrey") else: - settings["outline"] = dict(width=0, color="DarkSlateGrey") + settings_patch["outline"] = dict(width=0, color="DarkSlateGrey") elif dash.callback_context.triggered_id == "show-atoms": - settings["atoms"] = atoms + settings_patch["atoms"] = atoms elif dash.callback_context.triggered_id == "show-cell": if cell: - settings["cell"] = 5 + settings_patch["cell"] = 5 else: - settings["cell"] = 0.01 + settings_patch["cell"] = 0.01 # for disabling cell-boundaries, we just show them in white for now - should reduce lines thickness - return settings, outline + return settings_patch, outline # END UPDATE FOR STORED DATA @@ -1100,7 +1141,13 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): @app.callback( Output("settings-downloader", "data"), Input("export-settings", "n_clicks"), - State("plot_settings", "data"), + + State("show-outline", "value"), + State("show-atoms", "value"), + State("show-cell", "value"), + State("particle-size", "value"), + State("opacity", "value"), + State("slider-val", "value"), State("filter-val", "active"), State("slider-x", "value"), @@ -1112,7 +1159,8 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): State("UP_STORE", "data"), prevent_initial_call=True ) -def export_settings(click, data, val_val, val_act, x_val, x_act, y_val, y_act, z_val, z_act, up_store): +def export_settings(click, show_outline, show_atoms, show_cell, particle_size, opacity, val_val, val_act, x_val, x_act, + y_val, y_act, z_val, z_act, up_store): # Writing to settings.json # TODO could use better type/null checks if type(up_store["ID"]) is not str: @@ -1122,10 +1170,15 @@ def export_settings(click, data, val_val, val_act, x_val, x_act, y_val, y_act, z print("exporting settings") session_id = up_store['ID'] session_path = f"session/{session_id}".format(session_id=session_id) - # parse settings-file config = { - 'settings': data, + 'settings': { + 'outline': show_outline, + 'atoms': show_atoms, + 'cell': show_cell, + 'size': particle_size, + 'opacity': opacity + }, 'tools': { 'val_val': val_val, 'val_act': val_act, @@ -1137,9 +1190,10 @@ def export_settings(click, data, val_val, val_act, x_val, x_act, y_val, y_act, z 'z_act': z_act, } } - with open(Path(session_path+"/settings.json"), "w") as f: + with open(Path(session_path + "/settings.json"), "w") as f: json.dump(config, f) - return dcc.send_file(path=Path(session_path+"/settings.json"), filename="settings.json") + return dcc.send_file(path=Path(session_path + "/settings.json"), filename="settings.json") + @app.callback( [ @@ -1182,6 +1236,7 @@ def update_tools(data, config_imported): 1, ) + # # Updating slider-range indicators X @app.callback( Output("x-min-indicator", "children"), @@ -1411,7 +1466,8 @@ def updatePlot( # print("PLOT-Settings") patched_fig["data"][0]["marker"]["line"] = settings["outline"] patched_fig["data"][0]["marker"]["size"] = settings["size"] - patched_fig["data"][0]["marker"]["opacity"] = settings["opac"] + patched_fig["data"][0]["marker"]["opacity"] = settings["opacity"] + print("updatet opac to: ", settings["opacity"]) for i in [1, 2, 3, 4]: patched_fig["data"][i]["line"]["width"] = settings["cell"] patched_fig["data"][5]["visible"] = settings["atoms"] @@ -1501,16 +1557,16 @@ def updatePlot( prevent_initial_call=True, ) def slicePlot( - slider_range, - dense_inactive, - slider_range_cs_x, - cs_x_inactive, - slider_range_cs_y, - cs_y_inactive, - slider_range_cs_z, - cs_z_inactive, - f_data, - cam, + slider_range, + dense_inactive, + slider_range_cs_x, + cs_x_inactive, + slider_range_cs_y, + cs_y_inactive, + slider_range_cs_z, + cs_z_inactive, + f_data, + cam, ): if f_data is None: raise PreventUpdate @@ -1525,7 +1581,7 @@ def slicePlot( if slider_range is not None and dense_inactive: # Any slider Input there? Do: low, high = slider_range mask = (dfu["val"] >= np.unique(df["val"])[low]) & ( - dfu["val"] <= np.unique(df["val"])[high] + dfu["val"] <= np.unique(df["val"])[high] ) dfu = dfu[mask] @@ -1533,7 +1589,7 @@ def slicePlot( if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: low, high = slider_range_cs_x mask = (dfu["x"] >= np.unique(df["x"])[low]) & ( - dfu["x"] <= np.unique(df["x"])[high] + dfu["x"] <= np.unique(df["x"])[high] ) dfu = dfu[mask] print("MASK: ", mask) @@ -1543,7 +1599,7 @@ def slicePlot( if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: low, high = slider_range_cs_y mask = (dfu["y"] >= np.unique(df["y"])[low]) & ( - dfu["y"] <= np.unique(df["y"])[high] + dfu["y"] <= np.unique(df["y"])[high] ) dfu = dfu[mask] @@ -1551,7 +1607,7 @@ def slicePlot( if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: low, high = slider_range_cs_z mask = (dfu["z"] >= np.unique(df["z"])[low]) & ( - dfu["z"] <= np.unique(df["z"])[high] + dfu["z"] <= np.unique(df["z"])[high] ) dfu = dfu[mask] @@ -1564,6 +1620,7 @@ def slicePlot( patched_fig["layout"]["scene"]["camera"] = cam return patched_fig + @app.callback( Output("orientation", "figure"), Input("cam_store", "data"), @@ -1648,23 +1705,6 @@ def update_footer(f_data, state): # CALLBACKS FOR SIDEBAR -# Update settings sidebar -# TODO: this can probably be deleted -@app.callback( - Output("sz/isosurf-label", "children"), - Output("opac-label", "style"), - Output("sc-opac", "style"), - Input("run-mala", "n_clicks"), - prevent_initial_call=True, -) -def updateSettings(run_mala): - # print("OPT settings-update triggered by: ", dash.callback_context.triggered_id) - return ( - "Size", - {"visibility": "visible"}, - {"visibility": "visible", "width": "5em", "marginLeft": "0.25em"}, - ) - @app.callback( Output("settings-offcanvas", "is_open"), diff --git a/src/components/settings.py b/src/components/settings.py index f8425e1..d56ddaa 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -75,14 +75,14 @@ style={"textAlign": "left", "fontSize": "0.85em"}, ), html.Hr(), - html.H6("", id="sz/isosurf-label", style={"fontSize": "0.95em"}), + html.H6("Size", id="sz/isosurf-label", style={"fontSize": "0.95em"}), html.Div( dcc.Slider( 2, 12, 2, value=10, - id="sc-size", + id="particle-size", vertical=True, verticalHeight=150, ), @@ -95,7 +95,8 @@ min=0.1, max=1, step=0.1, - id="sc-opac", + value=1, + id="opacity", placeholder="0.1 - 1", style={"width": "7em", "marginLeft": "1.5rem"}, size="sm", From 12f7577b7bbbc449b2a39f8ae62d00ff030ae16c Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sat, 20 Jan 2024 01:06:03 +0100 Subject: [PATCH 102/153] refactoring CSS properties --- src/app.py | 67 +++++++++++++++++++++++++++++----------- src/components/footer.py | 28 ++++++++--------- src/components/menu.py | 2 +- 3 files changed, 64 insertions(+), 33 deletions(-) diff --git a/src/app.py b/src/app.py index d5af8d2..219175f 100644 --- a/src/app.py +++ b/src/app.py @@ -1086,24 +1086,34 @@ def updateDF(trig, model_choice, temp_choice, upload): State("plot_settings", "data"), Input("show-cell", "value"), ) -def update_config_store(size, outline, atoms, opac, saved, cell): - # print("OPT settings-store-update triggered by: ", dash.callback_context.triggered_id) - print("updating settings_store") +def update_config_store(size, outline, atoms, opacity, saved, cell): + """ + Parameters + ---------- + size + outline + atoms + opacity + saved + cell - # NO SETTINGS DATA STORED - # if dash.callback_context.triggered_id is initial CB - if saved is None: - # default settings + Returns + ------- + dict of settings-values + bool for enabling/disabling Outline checkbox - print("id: ", dash.ctx.triggered_id) - settings = { + """ + # On initial CB (default settings) + if dash.callback_context.triggered_id is None: + # default settings + plot_settings = { "size": 10, # particle size "opacity": 1, # particle opacity "outline": dict(width=1, color="DarkSlateGrey"), # particle outline "atoms": True, "cell": 5, # cell boundaries (width) } - return settings, True + return plot_settings, True # SETTINGS DATA STORED settings_patch = Patch() @@ -1111,14 +1121,13 @@ def update_config_store(size, outline, atoms, opac, saved, cell): if dash.callback_context.triggered_id == "particle-size": settings_patch["size"] = size elif dash.callback_context.triggered_id == "opacity": - if opac is None: + if opacity is None: raise PreventUpdate - settings_patch["opacity"] = opac - if opac < 1: + settings_patch["opacity"] = opacity + if opacity < 1: outline = False settings_patch["outline"] = dict(width=0, color="DarkSlateGrey") elif dash.callback_context.triggered_id == "show-outline": - # Define outline settings if outline: settings_patch["outline"] = dict(width=1, color="DarkSlateGrey") else: @@ -1130,7 +1139,7 @@ def update_config_store(size, outline, atoms, opac, saved, cell): settings_patch["cell"] = 5 else: settings_patch["cell"] = 0.01 - # for disabling cell-boundaries, we just show them in white for now - should reduce lines thickness + # for disabling cell-boundaries, we just draw them thinly return settings_patch, outline @@ -1161,13 +1170,35 @@ def update_config_store(size, outline, atoms, opac, saved, cell): ) def export_settings(click, show_outline, show_atoms, show_cell, particle_size, opacity, val_val, val_act, x_val, x_act, y_val, y_act, z_val, z_act, up_store): - # Writing to settings.json + """ + + Parameters + ---------- + click + show_outline + show_atoms + show_cell + particle_size + opacity + val_val + val_act + x_val + x_act + y_val + y_act + z_val + z_act + up_store + + Returns + ------- + File-Download + + """ # TODO could use better type/null checks if type(up_store["ID"]) is not str: - print("not exporting settings") raise PreventUpdate else: - print("exporting settings") session_id = up_store['ID'] session_path = f"session/{session_id}".format(session_id=session_id) # parse settings-file diff --git a/src/components/footer.py b/src/components/footer.py index d51f59b..6c97722 100644 --- a/src/components/footer.py +++ b/src/components/footer.py @@ -15,7 +15,7 @@ dbc.Button( html.P( "Energy / Density of State", - style={"lineHeight": "0.65em", "font-size": "0.65em"}, + style={"lineHeight": "0.65em", "fontSize": "0.65em"}, ), id="open-bot", style={ @@ -36,7 +36,7 @@ id="open-bot-canv", style={ "height": "min-content", - "background-color": "rgba(0, 0, 0, 0)", + "backgroundColor": "rgba(0, 0, 0, 0)", "border": "0", }, is_open=False, @@ -54,7 +54,7 @@ [ html.Td( "Band energy", - style={"text-align": "center", "padding": 3, "font-size": "0.85em"}, + style={"textAlign": "center", "padding": 3, "fontSize": "0.85em"}, ) ], style={"fontWeight": "bold"}, @@ -64,7 +64,7 @@ html.Td( 0, id="bandEn", - style={"text-align": "right", "padding": 5, "font-size": "0.85em"}, + style={"textAlign": "right", "padding": 5, "fontSize": "0.85em"}, ) ] ) @@ -72,17 +72,17 @@ [ html.Td( "Total energy", - style={"text-align": "center", "padding": 3, "font-size": "0.85em"}, + style={"textAlign": "center", "padding": 3, "fontSize": "0.85em"}, ) ], - style={"font-weight": "bold"}, + style={"fontWeight": "bold"}, ) row4 = html.Tr( [ html.Td( 0, id="totalEn", - style={"text-align": "right", "padding": 5, "font-size": "0.85em"}, + style={"textAlign": "right", "padding": 5, "fontSize": "0.85em"}, ) ] ) @@ -90,17 +90,17 @@ [ html.Td( "Fermi energy", - style={"text-align": "center", "padding": 3, "font-size": "0.85em"}, + style={"textAlign": "center", "padding": 3, "fontSize": "0.85em"}, ) ], - style={"font-weight": "bold"}, + style={"fontWeight": "bold"}, ) row6 = html.Tr( [ html.Td( "placeholder", id="fermiEn", - style={"text-align": "right", "padding": 5, "font-size": "0.85em"}, + style={"textAlign": "right", "padding": 5, "fontSize": "0.85em"}, ) ] ) @@ -125,8 +125,8 @@ html.H6( "Density of State", style={ - "font-size": "0.85em", - "font-weight": "bold", + "fontSize": "0.85em", + "fontWeight": "bold", }, ), dcc.Graph( @@ -165,12 +165,12 @@ "height": "min-content", "width": "max-content", "borderRadius": "5px", - "background-color": "rgba(248, 249, 250, 1)", + "backgroundColor": "rgba(248, 249, 250, 1)", "left": "0", "right": "0", "margin": "auto", "bottom": "0.5em", - "box-shadow": "rgba(0, 0, 0, 0.3) 0px 0px 16px -8px", + "boxShadow": "rgba(0, 0, 0, 0.3) 0px 0px 16px -8px", "padding": -30, }, scrollable=True, diff --git a/src/components/menu.py b/src/components/menu.py index 8c77c9c..6b9a2ab 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -77,7 +77,7 @@ ) ), id="collapse-atom-list", - style={"max-height": "30rem"}, + style={"maxHeight": "30rem"}, is_open=False, ), dcc.Graph(id="atoms-preview"), From 1021f02f04d1c108cfd9fdfc014e80c838705891 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sat, 20 Jan 2024 15:19:44 +0100 Subject: [PATCH 103/153] config import and export now include cam --- src/app.py | 229 ++++++++++++++++++++++++++++++----------------------- 1 file changed, 128 insertions(+), 101 deletions(-) diff --git a/src/app.py b/src/app.py index 219175f..8d38016 100644 --- a/src/app.py +++ b/src/app.py @@ -404,7 +404,7 @@ def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): # Storing camera position @app.callback( - Output("cam_store", "data"), + Output("cam_store", "data", allow_duplicate=True), [ Input("default-cam", "n_clicks"), Input("x-y-cam", "n_clicks"), @@ -715,8 +715,6 @@ def upload_callback(status): # <------- NEW: du.UploadStatus Output("particle-size", "value"), Output("opacity", "value"), - #Output("plot_settings", "data", allow_duplicate=True), - Output("slider-val", "value"), Output("filter-val", "active"), Output("slider-x", "value"), @@ -725,6 +723,8 @@ def upload_callback(status): # <------- NEW: du.UploadStatus Output("slice-y", "active"), Output("slider-z", "value"), Output("slice-z", "active"), + + Output("cam_store", "data"), Input("import-settings", "contents"), prevent_initial_call=True ) @@ -737,10 +737,8 @@ def import_config(contents): Returns ------- - values to each component, which the update settings_store, which then updates the plot - + values to each component, either dash_no_update, or actual value parsed from input-data-JSON ''' - print("config importer starting") if contents is None: raise PreventUpdate else: @@ -748,63 +746,96 @@ def import_config(contents): decoded = base64.b64decode(content_string) json_decoded = json.loads(decoded) - print("importing: ", json_decoded) - if "tools" in json_decoded.keys(): - imported_tools = json_decoded["tools"] - # split this up into multiple returns (2 for each slider =8 total) - - if "settings" in json_decoded.keys(): - # CASE 1: Settings and Tools are included in imported config - imported_settings = json_decoded["settings"] - return ( - None, imported_settings["outline"], - imported_settings["atoms"], imported_settings["cell"], - imported_settings["size"], imported_settings["opacity"], - - imported_tools["val_val"], imported_tools["val_act"], - imported_tools["x_val"], imported_tools["x_act"], - imported_tools["y_val"], imported_tools["y_act"], - imported_tools["z_val"], imported_tools["z_act"] - ) - else: - # CASE 2: No Settings, but Tools are imported in config - return ( - None, dash.no_update, - dash.no_update, dash.no_update, - dash.no_update, dash.no_update, - - imported_tools["val_val"], imported_tools["val_act"], - imported_tools["x_val"], imported_tools["x_act"], - imported_tools["y_val"], imported_tools["y_act"], - imported_tools["z_val"], imported_tools["z_act"] - ) - - elif "settings" in json_decoded.keys(): - # CASE 3: Settings, but no Tools are imported in config - imported_settings = json_decoded["settings"] - return ( - None, imported_settings["outline"], - imported_settings["atoms"], imported_settings["cell"], - imported_settings["size"], imported_settings["opacity"], - - dash.no_update, dash.no_update, - dash.no_update, dash.no_update, - dash.no_update, dash.no_update, - dash.no_update, dash.no_update - ) + settings_to_parse = "settings" in json_decoded.keys() + tools_to_parse = "tools" in json_decoded.keys() + cam_to_parse = "cam" in json_decoded.keys() + + get_setting = lambda setting: json_decoded["settings"][setting] if settings_to_parse else dash.no_update + get_tool = lambda tool: json_decoded["tools"][tool] if tools_to_parse else dash.no_update + get_cam = lambda: json_decoded["cam"] if cam_to_parse else dash.no_update + + return ( + None, + get_setting("outline"), + get_setting("atoms"), + get_setting("cell"), + get_setting("size"), + get_setting("opacity"), + + get_tool("val_val"), + get_tool("val_act"), + get_tool("x_val"), + get_tool("x_act"), + get_tool("y_val"), + get_tool("y_act"), + get_tool("z_val"), + get_tool("z_act"), + + get_cam() + ) - else: - # CASE 4: Nothing is imported to config - return ( - None, dash.no_update, - dash.no_update, dash.no_update, - dash.no_update, dash.no_update, - - dash.no_update, dash.no_update, - dash.no_update, dash.no_update, - dash.no_update, dash.no_update, - dash.no_update, dash.no_update - ) + + + # content_type, content_string = contents.split(',') + # decoded = base64.b64decode(content_string) + # json_decoded = json.loads(decoded) + # + # if "tools" in json_decoded.keys(): + # imported_tools = json_decoded["tools"] + # # split this up into multiple returns (2 for each slider =8 total) + # + # if "settings" in json_decoded.keys(): + # # CASE 1: Settings and Tools are included in imported config + # imported_settings = json_decoded["settings"] + # return ( + # None, imported_settings["outline"], + # imported_settings["atoms"], imported_settings["cell"], + # imported_settings["size"], imported_settings["opacity"], + # + # imported_tools["val_val"], imported_tools["val_act"], + # imported_tools["x_val"], imported_tools["x_act"], + # imported_tools["y_val"], imported_tools["y_act"], + # imported_tools["z_val"], imported_tools["z_act"] + # ) + # else: + # # CASE 2: No Settings, but Tools are imported in config + # return ( + # None, dash.no_update, + # dash.no_update, dash.no_update, + # dash.no_update, dash.no_update, + # + # imported_tools["val_val"], imported_tools["val_act"], + # imported_tools["x_val"], imported_tools["x_act"], + # imported_tools["y_val"], imported_tools["y_act"], + # imported_tools["z_val"], imported_tools["z_act"] + # ) + # + # elif "settings" in json_decoded.keys(): + # # CASE 3: Settings, but no Tools are imported in config + # imported_settings = json_decoded["settings"] + # return ( + # None, imported_settings["outline"], + # imported_settings["atoms"], imported_settings["cell"], + # imported_settings["size"], imported_settings["opacity"], + # + # dash.no_update, dash.no_update, + # dash.no_update, dash.no_update, + # dash.no_update, dash.no_update, + # dash.no_update, dash.no_update + # ) + # + # else: + # # CASE 4: Nothing is imported to config + # return ( + # None, dash.no_update, + # dash.no_update, dash.no_update, + # dash.no_update, dash.no_update, + # + # dash.no_update, dash.no_update, + # dash.no_update, dash.no_update, + # dash.no_update, dash.no_update, + # dash.no_update, dash.no_update + # ) # END IMPORT SETTINGS @@ -1083,10 +1114,9 @@ def updateDF(trig, model_choice, temp_choice, upload): Input("show-outline", "value"), Input("show-atoms", "value"), Input("opacity", "value"), - State("plot_settings", "data"), Input("show-cell", "value"), ) -def update_config_store(size, outline, atoms, opacity, saved, cell): +def update_settings_store(size, outline, atoms, opacity, cell): """ Parameters ---------- @@ -1094,7 +1124,6 @@ def update_config_store(size, outline, atoms, opacity, saved, cell): outline atoms opacity - saved cell Returns @@ -1102,6 +1131,9 @@ def update_config_store(size, outline, atoms, opacity, saved, cell): dict of settings-values bool for enabling/disabling Outline checkbox + ------- + One change in the settings updates all settings in config + """ # On initial CB (default settings) if dash.callback_context.triggered_id is None: @@ -1115,32 +1147,25 @@ def update_config_store(size, outline, atoms, opacity, saved, cell): } return plot_settings, True - # SETTINGS DATA STORED - settings_patch = Patch() - - if dash.callback_context.triggered_id == "particle-size": - settings_patch["size"] = size - elif dash.callback_context.triggered_id == "opacity": - if opacity is None: - raise PreventUpdate - settings_patch["opacity"] = opacity - if opacity < 1: - outline = False - settings_patch["outline"] = dict(width=0, color="DarkSlateGrey") - elif dash.callback_context.triggered_id == "show-outline": + else: + settings_patch = Patch() if outline: settings_patch["outline"] = dict(width=1, color="DarkSlateGrey") else: settings_patch["outline"] = dict(width=0, color="DarkSlateGrey") - elif dash.callback_context.triggered_id == "show-atoms": settings_patch["atoms"] = atoms - elif dash.callback_context.triggered_id == "show-cell": if cell: settings_patch["cell"] = 5 else: settings_patch["cell"] = 0.01 # for disabling cell-boundaries, we just draw them thinly - return settings_patch, outline + settings_patch["size"] = size + settings_patch["opacity"] = opacity + if opacity is not None: + if opacity < 1: + outline = False + settings_patch["outline"] = dict(width=0, color="DarkSlateGrey") + return settings_patch, outline # END UPDATE FOR STORED DATA @@ -1166,34 +1191,35 @@ def update_config_store(size, outline, atoms, opacity, saved, cell): State("slider-z", "value"), State("slice-z", "active"), State("UP_STORE", "data"), + + State("cam_store", "data"), prevent_initial_call=True ) def export_settings(click, show_outline, show_atoms, show_cell, particle_size, opacity, val_val, val_act, x_val, x_act, - y_val, y_act, z_val, z_act, up_store): + y_val, y_act, z_val, z_act, up_store, cam_store): """ - Parameters ---------- - click - show_outline - show_atoms - show_cell - particle_size - opacity - val_val - val_act - x_val - x_act - y_val - y_act - z_val - z_act - up_store + click: Int (number of button presses) + show_outline: Boolean + show_atoms: Boolean + show_cell: Boolean + particle_size: Int + opacity: Float between 0.1 and 1.0 + val_val: Float + val_act: Float + x_val: Float + x_act: Float + y_val: Float + y_act: Float + z_val: Float + z_act: Float + up_store: dict + cam_store: dict Returns ------- File-Download - """ # TODO could use better type/null checks if type(up_store["ID"]) is not str: @@ -1219,7 +1245,8 @@ def export_settings(click, show_outline, show_atoms, show_cell, particle_size, o 'y_act': y_act, 'z_val': z_val, 'z_act': z_act, - } + }, + 'cam': cam_store } with open(Path(session_path + "/settings.json"), "w") as f: json.dump(config, f) @@ -1498,7 +1525,7 @@ def updatePlot( patched_fig["data"][0]["marker"]["line"] = settings["outline"] patched_fig["data"][0]["marker"]["size"] = settings["size"] patched_fig["data"][0]["marker"]["opacity"] = settings["opacity"] - print("updatet opac to: ", settings["opacity"]) + print("updatet plot-opac to: ", settings["opacity"]) for i in [1, 2, 3, 4]: patched_fig["data"][i]["line"]["width"] = settings["cell"] patched_fig["data"][5]["visible"] = settings["atoms"] From b3a134815d2431cba96bc88afae84b67798c9a09 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sat, 20 Jan 2024 15:52:09 +0100 Subject: [PATCH 104/153] WIP: File-creation on Download-Request --- src/app.py | 10 ++++++++-- src/utils/mala_inference.py | 5 +++-- 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/src/app.py b/src/app.py index 8d38016..4fa7320 100644 --- a/src/app.py +++ b/src/app.py @@ -16,7 +16,7 @@ # utils from src.components import menu, settings, footer, main -from src.utils.mala_inference import run_mala_prediction +from src.utils.mala_inference import run_mala_prediction, save_density_to_file, save_dos_to_file # visualization import pandas as pd @@ -845,10 +845,16 @@ def import_config(contents): Output("data-downloader", "data"), Input("download-data", "n_clicks"), State("UP_STORE", "data"), + State("df_store", "data"), prevent_initial_call=True ) -def download_data(click, up_data): +def download_data(click, up_data, df): + print(df["MALA_DATA"]) + # TODO: think of a way to pass ase.Atoms data to "save_density_to_file"; fix AttributeError try: + save_density_to_file(df["MALA_DATA"], "density_file") + save_dos_to_file(df["MALA_DATA"], "dos_file", "e-g_file") + return dcc.send_file("./session/{}/inference_data.cube".format(up_data["ID"])) except FileNotFoundError: print("File not found") diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index 9a7aa73..4f232f4 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -36,7 +36,7 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, unique identifier for the session used for storing uploaded and downloadable files. Needed here for saving .cube at the correct location. Download component is expecting file with name "inference_data.cube" - Path would be: "../sessions//density.cube" + Path would be: "../sessions//inference_data.cube" Returns ------- @@ -139,10 +139,11 @@ def save_density_to_file(results, file_name): file_name : string Name of the file in which the density will be saved. """ + print(results.keys()) parameters = mala.Parameters() density_calculator = mala.Density(parameters) density_calculator.voxel = results["voxel"] - density_calculator.atoms = results["atoms"] + #density_calculator.atoms = results["atoms"] density_calculator.density = results["density"] density_calculator.grid_dimensions = results["grid_dimensions"] density_calculator.write_to_cube(file_name) From 7117d25b2438948f09e88c8b3ece5b14a1b0742b Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 26 Jan 2024 22:05:17 +0100 Subject: [PATCH 105/153] Add docstring; Bug-hunting; Reformatting; Renaming --- src/app.py | 433 +++++++++++++++++++-------------------- src/components/footer.py | 6 +- src/components/main.py | 2 +- src/components/menu.py | 10 +- src/components/tools.py | 10 +- src/utils/exceptions.py | 8 + 6 files changed, 235 insertions(+), 234 deletions(-) create mode 100644 src/utils/exceptions.py diff --git a/src/app.py b/src/app.py index ffb9c55..9fc0b50 100644 --- a/src/app.py +++ b/src/app.py @@ -15,6 +15,7 @@ # utils from src.components import menu, settings, footer, main +from src.utils.exceptions import upload_exception from src.utils.mala_inference import run_mala_prediction # visualization @@ -151,44 +152,43 @@ app.layout = p_layout_landing - -# Could be used to refactor callbacks to a seperate file - - # CALLBACKS & FUNCTIONS -# Change of Page_State Store + +# RESET BUTTON @app.callback( Output("page_state", "data", allow_duplicate=True), Output("df_store", "data", allow_duplicate=True), Output("settings-offcanvas", "is_open", allow_duplicate=True), - Output("offcanvas-bot", "is_open", allow_duplicate=True), + Output("footer", "is_open", allow_duplicate=True), Output("UP_STORE", "data", allow_duplicate=True), Output("download-data", "disabled", allow_duplicate=True), Input("reset-data", "n_clicks"), prevent_initial_call=True, ) def click_reset(click): + """ + Resets the app to its initial state on reset button click (menu) + """ return "landing", None, False, False, None, True -# sidebar_l collapses +# MENU COLLAPSABLE @app.callback( - Output("collapse-session", "is_open"), - Input("open-session", "n_clicks"), - Input("collapse-session", "is_open"), + Output("data-upload", "is_open"), + Input("open-data-upload", "n_clicks"), + Input("data-upload", "is_open"), prevent_initial_call=True, ) def toggle_upload_section(n_header, is_open): + """ + opens/collapses the upload section on menu + """ if n_header: return not is_open -# end of sidebar_l collapses - - -# Modal collapsable -# sidebar_l collapses +# Collapsable in INFERENCE_MODAL @app.callback( Output("collapse-atom-list", "is_open"), Output("open-atom-list-arrow", "children"), @@ -197,6 +197,10 @@ def toggle_upload_section(n_header, is_open): prevent_initial_call=True, ) def toggle_uploaded_atoms(n_header, is_open): + """ + opens/collapses the uploaded atoms list in inference-modal; + turns arrow up/down accordingly + """ txt = "⌃" if n_header: if is_open: @@ -204,36 +208,36 @@ def toggle_uploaded_atoms(n_header, is_open): return not is_open, txt -# BOTTOM bar callbacks - - +# FOOTER @app.callback( - Output("open-bot-canv", "is_open"), + Output("open-footer-canvas", "is_open"), Input("page_state", "data"), - State("offcanvas-bot", "is_open"), + State("footer", "is_open"), prevent_initial_call=True, ) -def toggle_bot_button(page_state, canv_open): +def toggle_footer_button(page_state, canv_open): + """ + shows/hides the open-footer button (placed on offcanvas) + BUG: button is hidden by ESC-key and unreachable + """ if page_state == "plotting": if not canv_open: return True - else: - return False else: return False -# show button if we're plotting and if bot-canvas is closed - - @app.callback( - Output("offcanvas-bot", "is_open"), - Input("open-bot", "n_clicks"), + Output("footer", "is_open"), + Input("open-footer", "n_clicks"), Input("page_state", "data"), prevent_initial_call=True, ) -def toggle_bot_canv(open_cl, page_state): +def toggle_footer(open_cl, page_state): + """ + shows/hides the footer (placed on offcanvas) + """ if page_state == "plotting": if dash.callback_context.triggered_id[0:4] == "open": return True @@ -243,32 +247,31 @@ def toggle_bot_canv(open_cl, page_state): return False -# END BOTTOM BAR CALLBACKS - - -# CALLBACKS FOR SCATTERPLOT - - -# collapsable cross-section and density tools +# PLOT @dash.callback( - Output("sc-tools-collapse", "is_open"), - Input("open-sc-tools", "n_clicks"), - State("sc-tools-collapse", "is_open"), + Output("tools", "is_open"), + Input("open-tools", "n_clicks"), + State("tools", "is_open"), prevent_initial_call=True, ) def toggle_tools(n_sc_s, is_open): + """ + opens/collapses the tools section below plot + """ if n_sc_s: return not is_open -# toggle button x @app.callback( Output("slice-x", "active", allow_duplicate=True), Input("slice-x", "n_clicks"), State("slice-x", "active"), prevent_initial_call=True, ) -def toggle_x_slice(n_x, active): +def toggle_slice_x(n_x, active): + """ + visually enables/disables the x-slider-button on click + """ if n_x: return not active @@ -279,67 +282,87 @@ def toggle_x_slice(n_x, active): prevent_initial_call=True, ) def toggle_x_slider(active): + """ + enables/disables the x-slider on slice-x click + """ return not active -# toggle button y @app.callback( Output("slice-y", "active", allow_duplicate=True), Input("slice-y", "n_clicks"), State("slice-y", "active"), prevent_initial_call=True, ) -def toggle_y_slice(n_x, active): +def toggle_slice_y(n_x, active): + """ + visually enables/disables the y-slider-button + """ if n_x: return not active -# toggle slider y + @app.callback( Output("slider-y", "disabled", allow_duplicate=True), Input("slice-y", "active"), prevent_initial_call=True, ) def toggle_y_slider(active): + """ + enables/disables the y-slider on slice-y click + """ return not active -# toggle button z + @app.callback( Output("slice-z", "active", allow_duplicate=True), Input("slice-z", "n_clicks"), State("slice-z", "active"), prevent_initial_call=True, ) -def toggle_z_slice(n_x, active): +def toggle_slice_z(n_x, active): + """ + visually enables/disables the z-slider-button + """ if n_x: return not active -# toggle slider z + @app.callback( Output("slider-z", "disabled", allow_duplicate=True), Input("slice-z", "active"), prevent_initial_call=True, ) def toggle_z_slider(active): + """ + enables/disables the z-slider on slice-z click + """ return not active -# toggle button val + @app.callback( Output("filter-val", "active", allow_duplicate=True), Input("filter-val", "n_clicks"), State("filter-val", "active"), prevent_initial_call=True, ) -def toggle_val_slice(n_x, active): +def toggle_slice_val(n_x, active): + """ + visually enables/disables the val-slider-button + """ if n_x: return not active -# toggle slider val + @app.callback( Output("slider-val", "disabled", allow_duplicate=True), Input("filter-val", "active"), prevent_initial_call=True, ) def toggle_val_slider(active): + """ + enables/disables the val-slider on slice-val click + """ return not active @@ -349,38 +372,40 @@ def toggle_val_slider(active): Output("slider-y", "value", allow_duplicate=True,), Output("slider-z", "value", allow_duplicate=True,), Output("slider-val", "value", allow_duplicate=True,), - Input("reset-cs-x", "n_clicks"), - Input("reset-cs-y", "n_clicks"), - Input("reset-cs-z", "n_clicks"), - Input("reset-dense", "n_clicks"), + Input("reset-slider-x", "n_clicks"), + Input("reset-slider-y", "n_clicks"), + Input("reset-slider-z", "n_clicks"), + Input("reset-slider-val", "n_clicks"), State("df_store", "data"), prevent_initial_call=True, ) def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): - # print("OPT slider reset triggered by: ", dash.callback_context.triggered_id) + """ + resets the sliders to their initial state on reset-button click + """ df = pd.DataFrame(data["MALA_DF"]["scatter"]) - if dash.callback_context.triggered_id == "reset-cs-x": + if dash.callback_context.triggered_id == "reset-slider-x": return ( [0, len(np.unique(df["x"])) - 1], dash.no_update, dash.no_update, dash.no_update, ) - elif dash.callback_context.triggered_id == "reset-cs-y": + elif dash.callback_context.triggered_id == "reset-slider-y": return ( dash.no_update, [0, len(np.unique(df["y"])) - 1], dash.no_update, dash.no_update, ) - elif dash.callback_context.triggered_id == "reset-cs-z": + elif dash.callback_context.triggered_id == "reset-slider-z": return ( dash.no_update, dash.no_update, [0, len(np.unique(df["z"])) - 1], dash.no_update, ) - elif dash.callback_context.triggered_id == "reset-dense": + elif dash.callback_context.triggered_id == "reset-slider-val": return ( dash.no_update, dash.no_update, @@ -388,14 +413,9 @@ def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): [0, len(np.unique(df["val"])) - 1], ) else: - # print("STATUS: something unknown triggered slider reset") raise PreventUpdate -# end of collapsable cross-section settings - - -# Storing camera position @app.callback( Output("cam_store", "data"), [ @@ -409,8 +429,11 @@ def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): ) def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): # user_in is the camera position set by mouse movement, it has to be updated on every mouse input on the fig - # print("OPT cam_store triggered by: ", dash.callback_context.triggered_id) # set stored_cam_setting according to which button was last pressed + """ + Changes camera position on button click (default, x-y, x-z, y-z); + Stores camera position after mouse movement/input on plot + """ if dash.callback_context.triggered_id[0:-4] == "default": return dict( up=dict(x=0, y=0, z=1), @@ -445,25 +468,23 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): return user_in["scene.camera"] # stops the update in case the callback is triggered by zooming/smth else else: - # print("unknown trigger caused cam_pos_update") raise PreventUpdate - # Feels very unelegant -> this is always run twice when switching to scatter for example - # END OF SCATTER CALLBACKS - - -# UPDATE STORED DATA + # Feels very inelegant, but it works # page state # TODO this should be optimized to not transfer the all the data everytime @app.callback( Output("page_state", "data"), - [Input("df_store", "data"), State("page_state", "data")], + Input("df_store", "data"), + State("page_state", "data"), prevent_initial_call=True, ) -def updatePageState(trig1, state): - # print("OPT page state triggered by: ", dash.callback_context.triggered_id) +def update_page_state(trig1, state): + """ + Updates the page-state (landing, plotting, inference) on df_store update + """ new_state = "landing" if dash.callback_context.triggered_id == "df_store": if trig1 is not None: @@ -477,13 +498,6 @@ def updatePageState(trig1, state): # DASH-UPLOADER -# after file-session, return session-status (if successful) and dict with file-path and session-id (for future verif?) -def upload_exception(): - # print("excepted file error") - return None, "File not supported", dash.no_update, dash.no_update, "session-failure" - # = FILE NOT SUPPORTED AS ASE INPUT (some formats listed in supported-files for ase are output only. This will only be filtered here) - - @du.callback( output=[ Output("output-session-state", "children"), @@ -502,14 +516,13 @@ def upload_callback(status): # <------- NEW: du.UploadStatus :param status: All the info necessary to access (latest) uploaded files Output - session-state: Upload-state below session-area - UP_STORE: dcc.Store-component, storing uploader-ID and path of uploaded file - atom-limit-warning: Boolean for displaying long-computation-time-warning - atoms_list: Table containing all atoms read by ASE - atoms-preview: Figure previewing ASE-read Atoms - session-data: Changing border-color of this component according to session-status - """ - # print("OPT session triggered by: ", dash.callback_context.triggered_id) + session-state: Upload-state below session-area; + UP_STORE: dcc.Store-component, storing uploader-ID and path of uploaded file; + atom-limit-warning: Boolean for displaying long-computation-time-warning; + atoms_list: Table containing all atoms read by ASE; + atoms-preview: Figure previewing ASE-read Atoms; + session-data: Changing border-color of this component according to session-status; + """ UP_STORE = { "ID": status.upload_id, "PATH": str(status.latest_file.resolve()), @@ -682,6 +695,8 @@ def upload_callback(status): # <------- NEW: du.UploadStatus r_atoms, UPDATE_TEXT, UP_STORE, table_rows, border_style = upload_exception() except ase.io.formats.UnknownFileTypeError: r_atoms, UPDATE_TEXT, UP_STORE, table_rows, border_style = upload_exception() + # = FILE NOT SUPPORTED AS ASE INPUT + # (some formats listed in supported-files for ase are output only. This will only be filtered here) return ( UPDATE_TEXT, @@ -697,9 +712,6 @@ def upload_callback(status): # <------- NEW: du.UploadStatus # END DASH UPLOADER # IMPORT SETTINGS - DCC Uploader - -# should also update the settings_components so backend settings are in sync with frontend -# should include tools @app.callback( Output("import-settings", "contents"), Output("plot_settings", "data", allow_duplicate=True), @@ -715,17 +727,11 @@ def upload_callback(status): # <------- NEW: du.UploadStatus prevent_initial_call=True ) def import_config(contents): - ''' - - Parameters - ---------- - contents: base64 encoded string (JSON) that will be decoded, parsed and split up into returns for tools (multiple) and settings (one return to plot_settings) - - Returns - ------- - - ''' - print("config importer starting") + """ + contents: base64 encoded string (JSON) that will be decoded, parsed and split up into returns for tools (multiple) + and settings (one return to plot_settings) + Changes to these Outputs will apply the imported settings to the plot automatically + """ if contents is None: raise PreventUpdate else: @@ -733,7 +739,6 @@ def import_config(contents): decoded = base64.b64decode(content_string) json_decoded = json.loads(decoded) - print("importing: ", json_decoded) if "tools" in json_decoded.keys(): imported_tools = json_decoded["tools"] # split this up into multiple returns (2 for each slider =8 total) @@ -784,8 +789,11 @@ def import_config(contents): prevent_initial_call=True ) def download_data(click, up_data): + """ + Send Download-prompt of MALA-data. The file was created on Inference, and is stored in the session-folder + """ try: - return dcc.send_file("./session/{}/inference_data.cube".format(up_data["ID"])) + return dcc.send_file(f"./session/{up_data['ID']}/inference_data.cube") except FileNotFoundError: print("File not found") raise PreventUpdate @@ -793,7 +801,7 @@ def download_data(click, up_data): print("No file uploaded") raise PreventUpdate -# CALLBACK TO ACTIVATE RUN-MALA-button + @app.callback( Output("run-mala", "disabled", allow_duplicate=True), Input("run-mala", "n_clicks"), @@ -802,7 +810,11 @@ def download_data(click, up_data): Input("model-temp", "value"), prevent_initial_call=True, ) -def activate_runMALA_button(click, disabled, model, temp): +def activate_run_mala_button(click, disabled, model, temp): + """ + Enables the run-mala button, if a model and a temperature is selected + TODO: Fix bug where button is disabled for the previously used model after (reset + ) upload of new data + """ if dash.callback_context.triggered_id == "run-mala" and disabled: raise PreventUpdate elif dash.callback_context.triggered_id == "run-mala": @@ -813,13 +825,8 @@ def activate_runMALA_button(click, disabled, model, temp): return True -# END OF CB - - -# CALLBACK TO OPEN UPLOAD-MODAL -# BUG: modal immediately closes after reuploading @app.callback( - Output("session-modal", "is_open"), + Output("inference_modal", "is_open"), [ Input("UP_STORE", "data"), Input("edit-input", "n_clicks"), @@ -828,8 +835,13 @@ def activate_runMALA_button(click, disabled, model, temp): ], prevent_initial_call=True, ) -def open_UP_MODAL(upload, edit_input, page_state, data): - # print("OPT modal opener triggered by: ", dash.callback_context.triggered_id) +def open_inference_modal(upload, edit_input, page_state, data): + """ + Opens inference-modal on upload of Atoms, and/or on click of edit-input button. + Closes inference-modal on click of "Start MALA" button (after inference and background updates) + TODO: fix Bug where modal immediately closes after file-upload after reset(!) + --> not happening if not resetting, but uploading new file + """ if ( dash.callback_context.triggered_id == "page_state" and page_state == "plotting" ) or dash.callback_context.triggered_id == "df_store": @@ -843,9 +855,6 @@ def open_UP_MODAL(upload, edit_input, page_state, data): return False -# END OF CB - - @app.callback( Output("model-temp", "value"), Output("model-temp", "disabled"), @@ -855,7 +864,10 @@ def open_UP_MODAL(upload, edit_input, page_state, data): prevent_initial_call=True, ) def init_temp_choice(model_choice): - # print("OPT temp init triggered by: ", dash.callback_context.triggered_id) + """ + Initializes the temperature input depending on model-choice. + If a temp-range is given by model-choice, the input is enabled and the range is set as min/max + """ if model_choice is None: raise PreventUpdate # splitting string input in substance and (possible) temperature(s) @@ -871,9 +883,6 @@ def init_temp_choice(model_choice): return int(temp), True, None, None -# UPDATE DF - - # Trigger: button "run-mala", button "reset" # (indirectly) Opens a popup, showing # - the uploaded Atoms with a checkmark; @@ -894,11 +903,10 @@ def init_temp_choice(model_choice): State("UP_STORE", "data"), prevent_initial_call=True, ) -def updateDF(trig, model_choice, temp_choice, upload): +def update_dataframes(trig, model_choice, temp_choice, upload): """ Input :param trig: =INPUT - Pressing button "run-mala" triggers callback - :param reset: =INPUT - trigger for reset of stored data :param model_choice: =STATE - info on the cell-system (substance+temp(-range)), separated by | :param temp_choice: =STATE - chosen temperature - either defined by model-choice, or direct input inbetween range :param upload: =STATE - dict(session ID, filepath, ASE-Atoms-Obj as dict) @@ -913,7 +921,6 @@ def updateDF(trig, model_choice, temp_choice, upload): on MALA-call, give ATOMS-objs & model_choice -> returns density data and energy values + a .cube-file """ - #print("OPT df-update triggered by: ", dash.callback_context.triggered_id) if upload is None: raise PreventUpdate model_temp_path = {"name": model_choice, "temperature": float(temp_choice)} @@ -1038,7 +1045,6 @@ def updateDF(trig, model_choice, temp_choice, upload): "INPUT_DF": atoms_data.to_dict("records"), "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } - print("end of DF update") return df_store, unique_df, False @@ -1054,7 +1060,9 @@ def updateDF(trig, model_choice, temp_choice, upload): Input("show-cell", "value"), ) def update_settings_store(size, outline, atoms, opac, saved, cell): - # print("OPT settings-store-update triggered by: ", dash.callback_context.triggered_id) + """ + Stores the settings for the plot in a dcc.Store-component + """ if saved is None: # default settings settings = { @@ -1093,8 +1101,6 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): return settings, outline -# END UPDATE FOR STORED DATA - # EXPORT SETTINGS # TODO: include CAM-data @app.callback( @@ -1113,13 +1119,13 @@ def update_settings_store(size, outline, atoms, opac, saved, cell): prevent_initial_call=True ) def export_settings(click, data, val_val, val_act, x_val, x_act, y_val, y_act, z_val, z_act, up_store): - # Writing to settings.json + """ + Takes values of all configurations (settings, tools, cam) and stores them in a JSON-file, which is then sent to user + """ # TODO could use better type/null checks if type(up_store["ID"]) is not str: - print("not exporting settings") raise PreventUpdate else: - print("exporting settings") session_id = up_store['ID'] session_path = f"session/{session_id}".format(session_id=session_id) @@ -1141,6 +1147,7 @@ def export_settings(click, data, val_val, val_act, x_val, x_act, y_val, y_act, z json.dump(config, f) return dcc.send_file(path=Path(session_path+"/settings.json"), filename="settings.json") + @app.callback( [ Output("slider-x", "min"), @@ -1162,11 +1169,13 @@ def export_settings(click, data, val_val, val_act, x_val, x_act, y_val, y_act, z ], ) def update_tools(data, config_imported): - # print("OPT tools-update triggered by: ", dash.callback_context.triggered_id) + """ + Updates the slider-ranges according to the imported config or the data uploaded by the user + TODO: Check if imported tool-config is compatible with uploaded data + """ if data is None: # in case of reset: raise PreventUpdate else: - print("Tool update") return ( 0, len(data["x"]) - 1, @@ -1182,7 +1191,7 @@ def update_tools(data, config_imported): 1, ) -# # Updating slider-range indicators X + @app.callback( Output("x-min-indicator", "children"), Output("x-max-indicator", "children"), @@ -1190,6 +1199,9 @@ def update_tools(data, config_imported): State("unique_df", "data"), ) def update_indicators_x(value, unique_data): + """ + Updates the slider-range indicators for slider-x + """ if unique_data is None: # in case of reset: raise PreventUpdate @@ -1205,7 +1217,6 @@ def update_indicators_x(value, unique_data): return min_val, max_val -# Updating slider-range indicators Y @app.callback( Output("y-lower-bound", "children"), Output("y-higher-bound", "children"), @@ -1213,6 +1224,9 @@ def update_indicators_x(value, unique_data): State("unique_df", "data"), ) def update_indicators_y(value, unique_data): + """ + Updates the slider-range indicators for slider-y + """ if unique_data is None: # in case of reset: raise PreventUpdate @@ -1228,7 +1242,6 @@ def update_indicators_y(value, unique_data): return min_val, max_val -# Updating slider-range indicators Z @app.callback( Output("z-lower-bound", "children"), Output("z-higher-bound", "children"), @@ -1236,6 +1249,9 @@ def update_indicators_y(value, unique_data): State("unique_df", "data"), ) def update_indicators_z(value, unique_data): + """ + Updates the slider-range indicators for slider-z + """ if unique_data is None: # in case of reset: raise PreventUpdate @@ -1251,7 +1267,6 @@ def update_indicators_z(value, unique_data): return min_val, max_val -# Updating slider-range indicators density @app.callback( Output("dense-lower-bound", "children"), Output("dense-higher-bound", "children"), @@ -1259,6 +1274,9 @@ def update_indicators_z(value, unique_data): State("unique_df", "data"), ) def update_indicators_dense(value, unique_data): + """ + Updates the slider-range indicators for slider-val + """ if unique_data is None: # in case of reset: raise PreventUpdate @@ -1284,8 +1302,10 @@ def update_indicators_dense(value, unique_data): State("df_store", "data"), prevent_initial_call=True, ) -def updateMC0(state, data): - # print("OPT update mc0 triggered by: ", dash.callback_context.triggered_id) +def update_main_content(state, data): + """ + Updates the content of the main-content cell 0 + """ if data is None or state == "landing": return main.landing @@ -1293,12 +1313,6 @@ def updateMC0(state, data): return main.plot -""" -# cam-position buttons have to stay as parameters, so they trigger an update. -cam_store can't be an input or else it triggers an update everytime the cam is moved -""" - - @app.callback( Output("scatter-plot", "figure", allow_duplicate=True), [ @@ -1315,7 +1329,7 @@ def updateMC0(state, data): ], prevent_initial_call="initial_duplicate", ) -def updatePlot( +def update_plot( settings, cam_default, cam_xy, @@ -1326,7 +1340,12 @@ def updatePlot( fig, boundaries_fig, ): - # print("OPT update-Plot-trigger: ", dash.callback_context.triggered_id) + """ + Updates the scatter-plot + - cam-position buttons have to stay as Inputs, so they trigger an update. + - cam_store can't be an Input or else it triggers an update everytime the cam is moved by user + - cam_store is needed, so that the cam-position is not reset on f.e. update by settings + """ # TODO: make this function more efficient print("PLOT UPDATE", dash.callback_context.triggered_id) patched_fig = Patch() @@ -1341,6 +1360,14 @@ def updatePlot( # INIT PLOT if dash.callback_context.triggered[0]["prop_id"] == "." or dash.callback_context.triggered_id == "df_store": + """ + INIT PLOT + Create a Figure that overwrites the default figure (a single blue dot) + This is only run on the initial call of this callback (id ".") + All following operations are optional and only triggered if their parameters change (they are trigger of this CB) + They do not overwrite the figure, but patch their respective parameters of the initialised figure + -> better performance + """ print("INIT Plot") # Our main figure = scatter plot @@ -1408,7 +1435,15 @@ def updatePlot( # SETTINGS elif dash.callback_context.triggered_id == "plot_settings": - # print("PLOT-Settings") + """ + SETTINGS + Set: + outline (width), + size (in px), opacity (0.1 - 1), + visibility of cell boundaries (width 1 / 0) and + visibility of atoms + """ + print("PLOT-Settings") patched_fig["data"][0]["marker"]["line"] = settings["outline"] patched_fig["data"][0]["marker"]["size"] = settings["size"] patched_fig["data"][0]["marker"]["opacity"] = settings["opac"] @@ -1421,7 +1456,14 @@ def updatePlot( # CAMERA elif "cam" in dash.callback_context.triggered_id: - # print("PLOT-Cam") + print("PLOT-Cam") + """ + CAMERA + set camera-position according to the clicked button, + OR + - if no button has been clicked - + to the most recently stored manually adjusted camera position + """ if dash.callback_context.triggered_id == "default-cam": new_cam = dict( up=dict(x=0, y=0, z=1), @@ -1446,43 +1488,10 @@ def updatePlot( center=dict(x=0, y=0, z=0), eye=dict(x=3.00, y=0, z=0), ) - # print("patched cam") patched_fig["layout"]["scene"]["camera"] = new_cam - - """ - INIT PLOT - Create a Figure that overwrites the default figure (a single blue dot) - This is only run on the initial call of this callback (id ".") - All following operations are optional and only triggered if their parameters change (they are trigger of this CB) - They do not overwrite the figure, but patch their respective parameters of the initialised figure - -> better performance - - SETTINGS - Set: - outline (width), - size (in px), opacity (0.1 - 1), - visibility of cell boundaries (width 1 / 0) and - visibility of atoms - - CAMERA - set camera-position according to the clicked button, - OR - - if no button has been clicked - - to the most recently stored manually adjusted camera position - """ - return patched_fig -""" maybe interesting: animations on plot change: - -https://plotly.com/python-api-reference/generated/plotly.graph_objects.Figure.html -"transition -Sets transition options used during Plotly.react updates." - -""" - - # TODO optimize by using relayout to update camera instead of cam_store (or smth else entirely) @app.callback( Output("scatter-plot", "figure"), @@ -1500,7 +1509,7 @@ def updatePlot( State("cam_store", "data"), prevent_initial_call=True, ) -def slicePlot( +def slice_plot( slider_range, dense_inactive, slider_range_cs_x, @@ -1512,10 +1521,13 @@ def slicePlot( f_data, cam, ): + """ + Updates the scatter-plot according to the tools by filtering the data + TODO: Try doing this Clientside for performance improvements + """ if f_data is None: raise PreventUpdate df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) - print(df) dfu = ( df.copy() ) # this is a subset of df after one if-case is run. For every if-case, we need the subset+the original @@ -1536,8 +1548,6 @@ def slicePlot( dfu["x"] <= np.unique(df["x"])[high] ) dfu = dfu[mask] - print("MASK: ", mask) - print("DF: ", dfu) # slice Y if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: @@ -1569,8 +1579,10 @@ def slicePlot( Input("cam_store", "data"), prevent_initial_call=True, ) -def updateOrientation(saved): - # print("OPT Orientation update triggered by: ", dash.callback_context.triggered_id) +def update_orientation(saved): + """ + Updates the orientation-figure + """ eye = saved["eye"] # TODO make zoom-level static @@ -1590,7 +1602,9 @@ def updateOrientation(saved): prevent_initial_call=True, ) def update_footer(f_data, state): - # print("OPT update footer triggered by: ", dash.callback_context.triggered_id) + """ + Updates the footer content: Energy-table and DOS-plot + """ if state == "landing": raise PreventUpdate @@ -1627,14 +1641,13 @@ def update_footer(f_data, state): ) # TABLE data - # take the first band_en = f_data["MALA_DATA"]["band_energy"] total_en = f_data["MALA_DATA"]["total_energy"] fermi_en = f_data["MALA_DATA"]["fermi_energy"] else: + # Defaults in case of reset or data missing for some reaso fig = px.scatter() - band_en = "-" total_en = "-" fermi_en = "-" @@ -1642,30 +1655,6 @@ def update_footer(f_data, state): return fig, band_en, total_en, fermi_en -# END OF CALLBACKS FOR DOS PLOT - - -# CALLBACKS FOR SIDEBAR - - -# Update settings sidebar -# TODO: this can probably be deleted -@app.callback( - Output("sz/isosurf-label", "children"), - Output("opac-label", "style"), - Output("sc-opac", "style"), - Input("run-mala", "n_clicks"), - prevent_initial_call=True, -) -def updateSettings(run_mala): - # print("OPT settings-update triggered by: ", dash.callback_context.triggered_id) - return ( - "Size", - {"visibility": "visible"}, - {"visibility": "visible", "width": "5em", "marginLeft": "0.25em"}, - ) - - @app.callback( Output("settings-offcanvas", "is_open"), Input("page_state", "data"), @@ -1674,6 +1663,9 @@ def updateSettings(run_mala): prevent_initial_call=True, ) def toggle_settings_bar(page_state, n1, is_open): + """ + Opens the settings-offcanvas on click of open-settings-button + """ if dash.callback_context.triggered_id == "page_state" and page_state == "plotting": return True elif dash.callback_context.triggered_id[0:4] == "open": @@ -1688,7 +1680,9 @@ def toggle_settings_bar(page_state, n1, is_open): prevent_initial_call=True, ) def toggle_settings_button(state): - # print("OPT settings-button toggled by: ", dash.callback_context.triggered_id) + """ + Toggles the visibility of the settings-button depending on page-state + """ if state == "plotting": return { "visibility": "visible", @@ -1702,13 +1696,12 @@ def toggle_settings_button(state): } -# toggle canvas -@app.callback( # sidebar_l canvas +@app.callback( Output("menu-offcanvas", "is_open"), Input("open-menu-button", "n_clicks"), prevent_initial_call=True, ) -def toggle_menu_offcanvas(toggle_menu): +def open_menu(open_menu_click): return True diff --git a/src/components/footer.py b/src/components/footer.py index d51f59b..c63fe92 100644 --- a/src/components/footer.py +++ b/src/components/footer.py @@ -17,7 +17,7 @@ "Energy / Density of State", style={"lineHeight": "0.65em", "font-size": "0.65em"}, ), - id="open-bot", + id="open-footer", style={ "width": "10em", "height": "1.2em", @@ -33,7 +33,7 @@ ) ) ], - id="open-bot-canv", + id="open-footer-canvas", style={ "height": "min-content", "background-color": "rgba(0, 0, 0, 0)", @@ -159,7 +159,7 @@ [ dbc.Offcanvas( bar, - id="offcanvas-bot", + id="footer", is_open=False, style={ "height": "min-content", diff --git a/src/components/main.py b/src/components/main.py index 1782595..063c877 100644 --- a/src/components/main.py +++ b/src/components/main.py @@ -151,7 +151,7 @@ "Tools", style={"lineHeight": "0.65em", "fontSize": "0.65em"}, ), - id="open-sc-tools", + id="open-tools", style={"width": "5em", "height": "1.2em"}, n_clicks=0, ), diff --git a/src/components/menu.py b/src/components/menu.py index 8c77c9c..c31d54d 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -43,7 +43,7 @@ Popup-Modal on accepted file-session (called in sidebar below) """ -upload_modal = dbc.Modal( +inference_modal = dbc.Modal( [ dbc.ModalHeader(dbc.ModalTitle("Your Upload")), dbc.ModalBody( @@ -151,7 +151,7 @@ style={"justifyContent": "center"}, ), ], - id="session-modal", + id="inference_modal", size="lg", is_open=False, ) @@ -181,7 +181,7 @@ html.H6( children="File-Upload", style={"margin": "5px"}, - id="open-session", + id="open-data-upload", n_clicks=0, ), style={"textAlign": "center"}, @@ -239,7 +239,7 @@ ), ) ), - id="collapse-session", + id="data-upload", is_open=True, ), dbc.Button( @@ -278,7 +278,7 @@ "fontSize": "0.85em", }, ), - upload_modal, + inference_modal, ], className="sidebar", ) diff --git a/src/components/tools.py b/src/components/tools.py index 080f965..90ace93 100644 --- a/src/components/tools.py +++ b/src/components/tools.py @@ -74,7 +74,7 @@ ), dbc.Col( html.Img( - id="reset-cs-x", + id="reset-slider-x", src="/assets/x.svg", n_clicks=0, style={"width": "1.25em"}, @@ -111,7 +111,7 @@ ), dbc.Col( html.Img( - id="reset-cs-y", + id="reset-slider-y", src="/assets/x.svg", n_clicks=0, style={"width": "1.25em"}, @@ -147,7 +147,7 @@ ), dbc.Col( html.Img( - id="reset-cs-z", + id="reset-slider-z", src="/assets/x.svg", n_clicks=0, style={"width": "1.25em"}, @@ -183,7 +183,7 @@ ), dbc.Col( html.Img( - id="reset-dense", + id="reset-slider-val", src="/assets/x.svg", n_clicks=0, style={ @@ -215,6 +215,6 @@ ] ) ), - id="sc-tools-collapse", + id="tools", is_open=False, ) diff --git a/src/utils/exceptions.py b/src/utils/exceptions.py new file mode 100644 index 0000000..d1112a5 --- /dev/null +++ b/src/utils/exceptions.py @@ -0,0 +1,8 @@ +from dash import dash + + +def upload_exception(): + """ + Exception giving return values for when the user uploads a file that is not supported by ASE. + """ + return None, "File not supported", dash.no_update, dash.no_update, "session-failure" From 092556ef5825c080a944c6271564464717fa53b1 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sat, 9 Mar 2024 19:57:41 +0100 Subject: [PATCH 106/153] Refactored model_list.json and model_paths.json to one file; save_dos_to_file (in session fodler) on dataframe_update --- requirements.txt | 2 +- src/app.py | 231 +++++++++++++++++++----------------- src/models/model_list.json | 10 +- src/models/model_paths.json | 7 -- src/utils/mala_inference.py | 10 +- 5 files changed, 133 insertions(+), 127 deletions(-) delete mode 100644 src/models/model_paths.json diff --git a/requirements.txt b/requirements.txt index e1e7189..a3cb1d9 100644 --- a/requirements.txt +++ b/requirements.txt @@ -8,4 +8,4 @@ plotly>=5.14.0 setuptools~=68.0.0 packaging==21.0.0 orjson -dash-extensions \ No newline at end of file +dash-extensions>=1.0.7 \ No newline at end of file diff --git a/src/app.py b/src/app.py index 8a87db4..ce805c4 100644 --- a/src/app.py +++ b/src/app.py @@ -1,23 +1,21 @@ # IMPORTS import base64 import json -import os from pathlib import Path -from timeit import default_timer as timer import dash import dash.exceptions import dash_bootstrap_components as dbc -import flask +from dash_extensions import enrich -from dash.dependencies import Input, Output, State, ClientsideFunction -from dash import Dash, dcc, html, Patch, clientside_callback +from dash.dependencies import Input, Output, State +from dash import Dash, dcc, html, Patch from dash.exceptions import PreventUpdate # utils from src.components import menu, settings, footer, main from src.utils.exceptions import upload_exception -from src.utils.mala_inference import run_mala_prediction +from src.utils.mala_inference import run_mala_prediction, save_density_to_file, save_dos_to_file # visualization import pandas as pd @@ -35,7 +33,8 @@ # CONSTANTS ATOM_LIMIT = 200 -# TODO implement caching of the dataset to improve performance +# TODO: use dash-extension Enrichments to improve performance (ServersideOutputTransform) +# TODO implement caching/Memoization of the dataset to improve performance # as in: https://dash.plotly.com/performance # TODO: implement patching so that figures are updated, not recreated @@ -89,9 +88,6 @@ ) print("STARTING UP...") -""" - -""" app = Dash( __name__, external_stylesheets=[dbc.icons.BOOTSTRAP, dbc.themes.BOOTSTRAP], @@ -153,6 +149,7 @@ app.layout = p_layout_landing + # CALLBACKS & FUNCTIONS @@ -371,9 +368,9 @@ def toggle_val_slider(active): # TODO this can be included in tools_update @app.callback( Output("slider-x", "value", allow_duplicate=True), - Output("slider-y", "value", allow_duplicate=True,), - Output("slider-z", "value", allow_duplicate=True,), - Output("slider-val", "value", allow_duplicate=True,), + Output("slider-y", "value", allow_duplicate=True, ), + Output("slider-z", "value", allow_duplicate=True, ), + Output("slider-val", "value", allow_duplicate=True, ), Input("reset-slider-x", "n_clicks"), Input("reset-slider-y", "n_clicks"), Input("reset-slider-z", "n_clicks"), @@ -865,9 +862,9 @@ def open_inference_modal(upload, edit_input, page_state, data): Input("model-choice", "value"), prevent_initial_call=True, ) -def init_temp_choice(model_choice): +def update_temp_choice(model_choice): """ - Initializes the temperature input depending on model-choice. + Updates the temperature input depending on model-choice. If a temp-range is given by model-choice, the input is enabled and the range is set as min/max """ if model_choice is None: @@ -930,14 +927,20 @@ def update_dataframes(trig, model_choice, temp_choice, upload): # ASE.reading to receive ATOMS-objs, to pass to MALA-inference # no ValueError Exception needed, bc this is done directly on session read_atoms = ase.Atoms.fromdict(upload["ATOMS"]) + session_id = upload["ID"] # (a) GET DATA FROM MALA (/ inference script) mala_data = run_mala_prediction( atoms_to_predict=read_atoms, model_and_temp=model_temp_path, - session_id=upload["ID"], + session_id=session_id, ) + + # save results to file(s) + save_density_to_file(mala_data, "density_prediction.cube") + save_dos_to_file(mala_data, f"session/{session_id}/dos_prediction.npy", f"session/{session_id}/energy_grid_prediction.npy") + # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) density = mala_data["density"] @@ -1240,79 +1243,82 @@ def update_tools(data, config_imported): ) -@app.callback( - Output("x-min-indicator", "children"), - Output("x-max-indicator", "children"), - Input("slider-x", "value"), - State("unique_df", "data"), -) -def update_indicators_x(value, unique_data): - """ - Updates the slider-range indicators for slider-x - """ - if unique_data is None: # in case of reset: - raise PreventUpdate - - u_data = np.array(unique_data["x"]) - - if value is None: - min_val = round(min(u_data), ndigits=5) - max_val = round(max(u_data), ndigits=5) - else: - min_v, max_v = value - min_val = round(u_data[min_v], ndigits=5) - max_val = round(u_data[max_v], ndigits=5) - return min_val, max_val - - -@app.callback( - Output("y-lower-bound", "children"), - Output("y-higher-bound", "children"), - Input("slider-y", "value"), - State("unique_df", "data"), -) -def update_indicators_y(value, unique_data): - """ - Updates the slider-range indicators for slider-y - """ - if unique_data is None: # in case of reset: - raise PreventUpdate - - u_data = np.array(unique_data["y"]) - - if value is None: - min_val = round(min(u_data), ndigits=5) - max_val = round(max(u_data), ndigits=5) - else: - min_v, max_v = value - min_val = round(u_data[min_v], ndigits=5) - max_val = round(u_data[max_v], ndigits=5) - return min_val, max_val - - -@app.callback( - Output("z-lower-bound", "children"), - Output("z-higher-bound", "children"), - Input("slider-z", "value"), - State("unique_df", "data"), -) -def update_indicators_z(value, unique_data): - """ - Updates the slider-range indicators for slider-z - """ - if unique_data is None: # in case of reset: - raise PreventUpdate - - u_data = np.array(unique_data["z"]) - - if value is None: - min_val = round(min(u_data), ndigits=5) - max_val = round(max(u_data), ndigits=5) - else: - min_v, max_v = value - min_val = round(u_data[min_v], ndigits=5) - max_val = round(u_data[max_v], ndigits=5) - return min_val, max_val +# disabling semi-important slider indicators for now for better performance +# idea: don't calculate actual values, but just the index of the slider-value + +# @app.callback( +# Output("x-min-indicator", "children"), +# Output("x-max-indicator", "children"), +# Input("slider-x", "value"), +# State("unique_df", "data"), +# ) +# def update_indicators_x(value, unique_data): +# """ +# Updates the slider-range indicators for slider-x +# """ +# if unique_data is None: # in case of reset: +# raise PreventUpdate +# +# u_data = np.array(unique_data["x"]) +# +# if value is None: +# min_val = round(min(u_data), ndigits=5) +# max_val = round(max(u_data), ndigits=5) +# else: +# min_v, max_v = value +# min_val = round(u_data[min_v], ndigits=5) +# max_val = round(u_data[max_v], ndigits=5) +# return min_val, max_val + + +# @app.callback( +# Output("y-lower-bound", "children"), +# Output("y-higher-bound", "children"), +# Input("slider-y", "value"), +# State("unique_df", "data"), +# ) +# def update_indicators_y(value, unique_data): +# """ +# Updates the slider-range indicators for slider-y +# """ +# if unique_data is None: # in case of reset: +# raise PreventUpdate +# +# u_data = np.array(unique_data["y"]) +# +# if value is None: +# min_val = round(min(u_data), ndigits=5) +# max_val = round(max(u_data), ndigits=5) +# else: +# min_v, max_v = value +# min_val = round(u_data[min_v], ndigits=5) +# max_val = round(u_data[max_v], ndigits=5) +# return min_val, max_val + + +# @app.callback( +# Output("z-lower-bound", "children"), +# Output("z-higher-bound", "children"), +# Input("slider-z", "value"), +# State("unique_df", "data"), +# ) +# def update_indicators_z(value, unique_data): +# """ +# Updates the slider-range indicators for slider-z +# """ +# if unique_data is None: # in case of reset: +# raise PreventUpdate +# +# u_data = np.array(unique_data["z"]) +# +# if value is None: +# min_val = round(min(u_data), ndigits=5) +# max_val = round(max(u_data), ndigits=5) +# else: +# min_v, max_v = value +# min_val = round(u_data[min_v], ndigits=5) +# max_val = round(u_data[max_v], ndigits=5) +# return min_val, max_val @app.callback( @@ -1321,7 +1327,7 @@ def update_indicators_z(value, unique_data): Input("slider-val", "value"), State("unique_df", "data"), ) -def update_indicators_dense(value, unique_data): +def update_indicators_val(value, unique_data): """ Updates the slider-range indicators for slider-val """ @@ -1558,16 +1564,16 @@ def update_plot( prevent_initial_call=True, ) def slice_plot( - slider_range, - dense_inactive, - slider_range_cs_x, - cs_x_inactive, - slider_range_cs_y, - cs_y_inactive, - slider_range_cs_z, - cs_z_inactive, - f_data, - cam, + slider_range, + dense_inactive, + slider_range_cs_x, + cs_x_inactive, + slider_range_cs_y, + cs_y_inactive, + slider_range_cs_z, + cs_z_inactive, + f_data, + cam, ): """ Updates the scatter-plot according to the tools by filtering the data @@ -1576,40 +1582,43 @@ def slice_plot( if f_data is None: raise PreventUpdate df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) - dfu = ( - df.copy() - ) # this is a subset of df after one if-case is run. For every if-case, we need the subset+the original + dfu = (df.copy()) + # this is a subset of df after one if-case is run. For every if-case, we need the subset+the original # TOOLS # filter-by-density if slider_range is not None and dense_inactive: # Any slider Input there? Do: low, high = slider_range - mask = (dfu["val"] >= np.unique(df["val"])[low]) & ( - dfu["val"] <= np.unique(df["val"])[high] + unique = np.unique(df["val"]) + mask = (dfu["val"] >= unique[low]) & ( + dfu["val"] <= unique[high] ) dfu = dfu[mask] # slice X if slider_range_cs_x is not None and cs_x_inactive: # Any slider Input there? Do: low, high = slider_range_cs_x - mask = (dfu["x"] >= np.unique(df["x"])[low]) & ( - dfu["x"] <= np.unique(df["x"])[high] + unique = np.unique(df["x"]) + mask = (dfu["x"] >= unique[low]) & ( + dfu["x"] <= unique[high] ) dfu = dfu[mask] # slice Y if slider_range_cs_y is not None and cs_y_inactive: # Any slider Input there? Do: low, high = slider_range_cs_y - mask = (dfu["y"] >= np.unique(df["y"])[low]) & ( - dfu["y"] <= np.unique(df["y"])[high] + unique = np.unique(df["y"]) + mask = (dfu["y"] >= unique[low]) & ( + dfu["y"] <= unique[high] ) dfu = dfu[mask] # slice Z if slider_range_cs_z is not None and cs_z_inactive: # Any slider Input there? Do: low, high = slider_range_cs_z - mask = (dfu["z"] >= np.unique(df["z"])[low]) & ( - dfu["z"] <= np.unique(df["z"])[high] + unique = np.unique(df["z"]) + mask = (dfu["z"] >= unique[low]) & ( + dfu["z"] <= unique[high] ) dfu = dfu[mask] diff --git a/src/models/model_list.json b/src/models/model_list.json index bc66473..c8641ec 100644 --- a/src/models/model_list.json +++ b/src/models/model_list.json @@ -1,7 +1,7 @@ [ - { "label": "Debug", "value": "Debug|0"}, - { "label": "Solid beryllium at room temperature (298K)", "value": "Be|298"}, - { "label": "Solid aluminium at room temperature (298K)", "value": "Al|298"}, - { "label": "Liquid/solid Aluminium at the melting point (933K)", "value": "Al|933"}, - { "label": "Solid Aluminium from 100K to 933K (100K, editable)", "value": "Al|[100,933]"} + { "label": "Debug", "value": "Debug|0", "path": ".."}, + { "label": "Solid beryllium at room temperature (298K)", "value": "Be|298", "path": "Be_model"}, + { "label": "Solid aluminium at room temperature (298K)", "value": "Al|298", "path": ".."}, + { "label": "Liquid/solid Aluminium at the melting point (933K)", "value": "Al|933", "path": ".."}, + { "label": "Solid Aluminium from 100K to 933K (100K, editable)", "value": "Al|[100,933]", "path": ".."} ] \ No newline at end of file diff --git a/src/models/model_paths.json b/src/models/model_paths.json deleted file mode 100644 index 7310081..0000000 --- a/src/models/model_paths.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "Be|298" : "Be_model", - "Al|298" : "null", - "Al|933" : "null", - "Al|[100,933]" : "null", - "Debug|0" : "null" -} \ No newline at end of file diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index 9a7aa73..712a4c9 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -6,7 +6,10 @@ import numpy as np # Set up the path to the model. -MODELS = json.load(open("../src/models/model_paths.json")) +MODELS = json.load(open("../src/models/model_list.json")) +MODELS = [{'id': model['value'], 'label': model['label'], 'path': model['path']} for model in MODELS] +test = [x["path"] for x in MODELS if x['id'] == "Be|298"] +print(test[0]) model_paths = { "Be|298": "Be_model", @@ -82,7 +85,8 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( - MODELS[model_and_temp["name"]], path="models" + # MODELS[model_and_temp["name"]], path="models" + [x["path"] for x in MODELS if x['id'] == "Be|298"][0], path="models" ) predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) @@ -142,7 +146,7 @@ def save_density_to_file(results, file_name): parameters = mala.Parameters() density_calculator = mala.Density(parameters) density_calculator.voxel = results["voxel"] - density_calculator.atoms = results["atoms"] + #density_calculator.atoms = results["atoms"] density_calculator.density = results["density"] density_calculator.grid_dimensions = results["grid_dimensions"] density_calculator.write_to_cube(file_name) From 4e58a532ad8bece28bf4fe9982dc9e532408163d Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Wed, 20 Mar 2024 15:12:52 +0100 Subject: [PATCH 107/153] Refactored reset_sliders to use match-case; tested individual slider_reset-callbacks: Slower for some reason --- src/app.py | 86 +++++++++++++++++++++++++++++------------------------- 1 file changed, 47 insertions(+), 39 deletions(-) diff --git a/src/app.py b/src/app.py index ce805c4..e19973c 100644 --- a/src/app.py +++ b/src/app.py @@ -368,51 +368,57 @@ def toggle_val_slider(active): # TODO this can be included in tools_update @app.callback( Output("slider-x", "value", allow_duplicate=True), - Output("slider-y", "value", allow_duplicate=True, ), - Output("slider-z", "value", allow_duplicate=True, ), - Output("slider-val", "value", allow_duplicate=True, ), + Output("slider-y", "value", allow_duplicate=True), + Output("slider-z", "value", allow_duplicate=True), + Output("slider-val", "value", allow_duplicate=True), + + Input("slider-x", "max"), + Input("slider-y", "max"), + Input("slider-z", "max"), + Input("slider-val", "max"), + Input("reset-slider-x", "n_clicks"), Input("reset-slider-y", "n_clicks"), Input("reset-slider-z", "n_clicks"), Input("reset-slider-val", "n_clicks"), - State("df_store", "data"), prevent_initial_call=True, ) -def reset_sliders(n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense, data): +def reset_sliders(slider_x_max, slider_y_max, slider_z_max, slider_val_max, + n_clicks_x, n_clicks_y, n_clicks_z, n_clicks_dense): """ resets the sliders to their initial state on reset-button click """ - df = pd.DataFrame(data["MALA_DF"]["scatter"]) - if dash.callback_context.triggered_id == "reset-slider-x": - return ( - [0, len(np.unique(df["x"])) - 1], - dash.no_update, - dash.no_update, - dash.no_update, - ) - elif dash.callback_context.triggered_id == "reset-slider-y": - return ( - dash.no_update, - [0, len(np.unique(df["y"])) - 1], - dash.no_update, - dash.no_update, - ) - elif dash.callback_context.triggered_id == "reset-slider-z": - return ( - dash.no_update, - dash.no_update, - [0, len(np.unique(df["z"])) - 1], - dash.no_update, - ) - elif dash.callback_context.triggered_id == "reset-slider-val": - return ( - dash.no_update, - dash.no_update, - dash.no_update, - [0, len(np.unique(df["val"])) - 1], - ) - else: - raise PreventUpdate + match dash.callback_context.triggered_id: + case "reset-slider-x": + return ( + [0, slider_x_max], + dash.no_update, + dash.no_update, + dash.no_update, + ) + case "reset-slider-y": + return ( + dash.no_update, + [0, slider_y_max], + dash.no_update, + dash.no_update, + ) + case "reset-slider-z": + return ( + dash.no_update, + dash.no_update, + [0, slider_z_max], + dash.no_update, + ) + case "reset-slider-val": + return ( + dash.no_update, + dash.no_update, + dash.no_update, + [0, slider_val_max], + ) + case _: + raise PreventUpdate @app.callback( @@ -938,8 +944,9 @@ def update_dataframes(trig, model_choice, temp_choice, upload): ) # save results to file(s) - save_density_to_file(mala_data, "density_prediction.cube") - save_dos_to_file(mala_data, f"session/{session_id}/dos_prediction.npy", f"session/{session_id}/energy_grid_prediction.npy") + # mala_data["density"] was reshaped, leading to this not working currently + # save_density_to_file(mala_data, "density_prediction.cube") + # save_dos_to_file(mala_data, f"session/{session_id}/dos_prediction.npy", f"session/{session_id}/energy_grid_prediction.npy") # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) @@ -999,7 +1006,7 @@ def update_dataframes(trig, model_choice, temp_choice, upload): data0["z"] *= z_axis[3] data_sc = data0.copy() - # SHEARING für scatter_3d - linearcombination + # SHEARING for scatter_3d - linearcombination data_sc.x += y_axis[1] * (data0.y / y_axis[2]) data_sc.x += z_axis[1] * (data0.z / z_axis[3]) @@ -1651,6 +1658,7 @@ def update_orientation(saved): # TODO this can be optimized by patching +# TODO substitute df_store with smaller dcc.Store @app.callback( Output("dos-plot", "figure"), Output("bandEn", "children"), From 1b598164464c4ed817fb44460f931ae78a71a631 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sat, 18 May 2024 12:01:15 +0200 Subject: [PATCH 108/153] add to gitignore --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 9ec5677..ed393e8 100644 --- a/.gitignore +++ b/.gitignore @@ -7,3 +7,4 @@ /src/lammps_bgrid_log.tmp /src/lammps_input.tmp /src/mala.pw.scf.in +/src/utils/__pycache__/ \ No newline at end of file From 6f54e1d988a6f490885ad3a582460ce69636e65e Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sat, 18 May 2024 20:18:42 +0200 Subject: [PATCH 109/153] Add comment for starting up gunicorn --- src/app.py | 48 ++++++++++++++++++++++++++++++++++++++---------- 1 file changed, 38 insertions(+), 10 deletions(-) diff --git a/src/app.py b/src/app.py index 8a87db4..a1fe2d5 100644 --- a/src/app.py +++ b/src/app.py @@ -1,17 +1,14 @@ # IMPORTS import base64 import json -import os from pathlib import Path -from timeit import default_timer as timer import dash import dash.exceptions import dash_bootstrap_components as dbc -import flask -from dash.dependencies import Input, Output, State, ClientsideFunction -from dash import Dash, dcc, html, Patch, clientside_callback +from dash.dependencies import Input, Output, State +from dash import Dash, dcc, html, Patch from dash.exceptions import PreventUpdate # utils @@ -28,10 +25,14 @@ # I/O import ase.io import dash_uploader as du +from flask_caching import Cache # could be used to refactor callbacks into a seperate file callbacks.py # from callbacks import get_callbacks +# HOSTING: +# while in /src/ run: gunicorn app:server -b :8000 + # CONSTANTS ATOM_LIMIT = 200 @@ -97,6 +98,18 @@ external_stylesheets=[dbc.icons.BOOTSTRAP, dbc.themes.BOOTSTRAP], suppress_callback_exceptions=True, ) +cache = Cache(app.server, config={ + # 'CACHE_TYPE': 'redis', + # Note that filesystem cache doesn't work on systems with ephemeral + # filesystems like Heroku. + 'CACHE_TYPE': 'simple', + 'CACHE_DIR': 'cache-directory', + + # should be equal to maximum number of users on the app at a single time + # higher numbers will store more data in the filesystem / redis cache + 'CACHE_THRESHOLD': 200 +}) + server = app.server app.title = "MALAweb" @@ -155,6 +168,9 @@ # CALLBACKS & FUNCTIONS +# +# def get_data_df(session_id): +# @cache.cached() # RESET BUTTON @app.callback( @@ -907,6 +923,7 @@ def init_temp_choice(model_choice): ) def update_dataframes(trig, model_choice, temp_choice, upload): """ + TODO: saving UP_STORE-data (reordered to DF) in df_store is a duplicate that should be eliminated Input :param trig: =INPUT - Pressing button "run-mala" triggers callback :param model_choice: =STATE - info on the cell-system (substance+temp(-range)), separated by | @@ -1036,7 +1053,21 @@ def update_dataframes(trig, model_choice, temp_choice, upload): """ # _______________________________________________________________________________________ - + """ + df_store.MALA_DF + contains: + - default = unsheared datapoints + - scatter = sheared datapoints + + df_store.MALA_DATA + contains: + - data received from MALA-api (= unsheared datapoints? + energy values (+?) + + df_store.INPUT_DF + contains: + + + """ df_store = { "MALA_DF": { "default": data0.to_dict("records"), @@ -1046,6 +1077,7 @@ def update_dataframes(trig, model_choice, temp_choice, upload): "INPUT_DF": atoms_data.to_dict("records"), "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } + print("df_store: ", df_store.keys()) return df_store, unique_df, False @@ -1395,7 +1427,6 @@ def update_plot( - cam_store is needed, so that the cam-position is not reset on f.e. update by settings """ # TODO: make this function more efficient - print("PLOT UPDATE", dash.callback_context.triggered_id) patched_fig = Patch() # DATA @@ -1416,7 +1447,6 @@ def update_plot( They do not overwrite the figure, but patch their respective parameters of the initialised figure -> better performance """ - print("INIT Plot") # Our main figure = scatter plot df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) @@ -1491,7 +1521,6 @@ def update_plot( visibility of cell boundaries (width 1 / 0) and visibility of atoms """ - print("PLOT-Settings") patched_fig["data"][0]["marker"]["line"] = settings["outline"] patched_fig["data"][0]["marker"]["size"] = settings["size"] patched_fig["data"][0]["marker"]["opacity"] = settings["opacity"] @@ -1504,7 +1533,6 @@ def update_plot( # CAMERA elif "cam" in dash.callback_context.triggered_id: - print("PLOT-Cam") """ CAMERA set camera-position according to the clicked button, From afd6f4c7719485c047a9756815e8aa3fef5e587c Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 19 May 2024 16:06:24 +0200 Subject: [PATCH 110/153] edit comments --- src/app.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/app.py b/src/app.py index e19973c..e73743a 100644 --- a/src/app.py +++ b/src/app.py @@ -471,7 +471,6 @@ def store_cam(default_clicks, x_y_clicks, x_z_clicks, y_z_clicks, user_in): else: if "scene.camera" in user_in.keys(): return user_in["scene.camera"] - # stops the update in case the callback is triggered by zooming/smth else else: raise PreventUpdate @@ -1122,7 +1121,6 @@ def update_settings_store(size, outline, atoms, opacity, cell): # EXPORT SETTINGS -# TODO: include CAM-data @app.callback( Output("settings-downloader", "data"), Input("export-settings", "n_clicks"), @@ -1327,7 +1325,7 @@ def update_tools(data, config_imported): # max_val = round(u_data[max_v], ndigits=5) # return min_val, max_val - +# SLOW @app.callback( Output("dense-lower-bound", "children"), Output("dense-higher-bound", "children"), From b881794464463ff695a7d861a26846d4e1c8653c Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 19 May 2024 16:07:41 +0200 Subject: [PATCH 111/153] clientside cb versuche --- src/assets/clientside_callbacks.js | 64 ++++++++++++++++++++++-------- 1 file changed, 47 insertions(+), 17 deletions(-) diff --git a/src/assets/clientside_callbacks.js b/src/assets/clientside_callbacks.js index 7061bfa..3ff4ae9 100644 --- a/src/assets/clientside_callbacks.js +++ b/src/assets/clientside_callbacks.js @@ -1,22 +1,52 @@ - window.dash_clientside = Object.assign({}, window.dash_clientside, { clientside: { - update_slider: function(click, data) { - console.log("update tools"); - let output = [0, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; - - if (Object.is(data, null)) { - console.log("data null"); - } else { - console.log("data not null"); - - - - + slider_x_func: function (slider_val, data) { + let low = slider_val[0]; + let high = slider_val[1]; + x_array = []; + y_array = []; + z_array = []; + val_array = []; + + filtered_data = data.filter(d => d["x"] < low) + console.log(filtered_data) + filtered_data.forEach((arr)=>{x_array.push(arr["x"])}); + + filtered_data.forEach((arr)=>{y_array.push(arr["y"])}); + filtered_data.forEach((arr)=>{z_array.push(arr["z"])}); + filtered_data.forEach((arr)=>{val_array.push(arr["val"])}); + + return { + 'data': [{ + x: x_array, + y: y_array, + z: z_array, + mode: "markers", + type: 'scatter3d', + marker: [{ + color: val_array, + coloraxis: 'coloraxis', + symbol: 'circle' + }] + }], + 'layout': {'coloraxis': {'colorbar': {'title': {'text': 'color'}}, + 'colorscale': [[0.0, '#0d0887'], [0.1111111111111111, + '#46039f'], [0.2222222222222222, + '#7201a8'], [0.3333333333333333, + '#9c179e'], [0.4444444444444444, + '#bd3786'], [0.5555555555555556, + '#d8576b'], [0.6666666666666666, + '#ed7953'], [0.7777777777777778, + '#fb9f3a'], [0.8888888888888888, + '#fdca26'], [1.0, '#f0f921']]}, + 'legend': {'tracegroupgap': 0}, + 'margin': {'t': 60}, + 'scene': {'domain': {'x': [0.0, 1.0], 'y': [0.0, 1.0]}, + 'xaxis': {'title': {'text': 'x'}}, + 'yaxis': {'title': {'text': 'y'}}, + 'zaxis': {'title': {'text': 'z'}}}, + 'template': '...'} } - - - return output; } } -}); \ No newline at end of file +}); From 24386415e307328e39c936ef0783dd9f0de0b993 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 19 May 2024 16:08:56 +0200 Subject: [PATCH 112/153] implement dataframe caching --- src/app.py | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/src/app.py b/src/app.py index a1fe2d5..2ffb343 100644 --- a/src/app.py +++ b/src/app.py @@ -1,11 +1,13 @@ # IMPORTS import base64 import json +import sys from pathlib import Path import dash import dash.exceptions import dash_bootstrap_components as dbc +import pandas from dash.dependencies import Input, Output, State from dash import Dash, dcc, html, Patch @@ -99,15 +101,15 @@ suppress_callback_exceptions=True, ) cache = Cache(app.server, config={ - # 'CACHE_TYPE': 'redis', + 'DEBUG': True, + 'CACHE_TYPE': 'FileSystemCache', # Note that filesystem cache doesn't work on systems with ephemeral # filesystems like Heroku. - 'CACHE_TYPE': 'simple', 'CACHE_DIR': 'cache-directory', # should be equal to maximum number of users on the app at a single time # higher numbers will store more data in the filesystem / redis cache - 'CACHE_THRESHOLD': 200 + 'CACHE_THRESHOLD': 200000 }) server = app.server @@ -168,10 +170,6 @@ # CALLBACKS & FUNCTIONS -# -# def get_data_df(session_id): -# @cache.cached() - # RESET BUTTON @app.callback( Output("page_state", "data", allow_duplicate=True), @@ -911,6 +909,7 @@ def init_temp_choice(model_choice): # AND "PARSING" DATA FOR CONTINUED USE +@cache.cached() @app.callback( Output("df_store", "data"), Output("unique_df", "data"), @@ -1078,6 +1077,7 @@ def update_dataframes(trig, model_choice, temp_choice, upload): "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } print("df_store: ", df_store.keys()) + cache.set('df', df_store, timeout=0) return df_store, unique_df, False @@ -1144,7 +1144,6 @@ def update_settings_store(size, outline, atoms, opacity, cell): # EXPORT SETTINGS -# TODO: include CAM-data @app.callback( Output("settings-downloader", "data"), Input("export-settings", "n_clicks"), @@ -1403,7 +1402,7 @@ def update_main_content(state, data): Input("x-z-cam", "n_clicks"), Input("y-z-cam", "n_clicks"), State("cam_store", "data"), - Input("df_store", "data"), + #Input("df_store", "data"), State("scatter-plot", "figure"), State("BOUNDARIES_STORE", "data"), ], @@ -1416,7 +1415,7 @@ def update_plot( cam_xz, cam_yz, stored_cam_settings, - f_data, + #f_data, fig, boundaries_fig, ): @@ -1430,6 +1429,7 @@ def update_plot( patched_fig = Patch() # DATA + f_data = cache.get('df') # the density-Dataframe that we're updating, taken from df_store (=f_data) if f_data is None: raise PreventUpdate @@ -1581,7 +1581,7 @@ def update_plot( Input("slider-z", "value"), Input("slice-z", "active"), # Data - State("df_store", "data"), + #State("df_store", "data"), State("cam_store", "data"), prevent_initial_call=True, ) @@ -1594,13 +1594,14 @@ def slice_plot( cs_y_inactive, slider_range_cs_z, cs_z_inactive, - f_data, + #f_data, cam, ): """ Updates the scatter-plot according to the tools by filtering the data TODO: Try doing this Clientside for performance improvements """ + f_data = cache.get('df') if f_data is None: raise PreventUpdate df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) From 8ee60b3b25ea27c3ba1d3e642c10983dd64bdcfe Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 19 May 2024 16:57:13 +0200 Subject: [PATCH 113/153] caching mit gunicorn --- src/app.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/app.py b/src/app.py index 2ffb343..8c8508e 100644 --- a/src/app.py +++ b/src/app.py @@ -33,7 +33,8 @@ # from callbacks import get_callbacks # HOSTING: -# while in /src/ run: gunicorn app:server -b :8000 +# local development: while in /src/ run: gunicorn app:server -b :8000 +# host for other devices: gunicorn app:server -w 4 -b [host-ip]:8051 # CONSTANTS @@ -111,7 +112,7 @@ # higher numbers will store more data in the filesystem / redis cache 'CACHE_THRESHOLD': 200000 }) - +# TODO: sessionbezogenes caching server = app.server app.title = "MALAweb" @@ -1786,4 +1787,4 @@ def open_menu(open_menu_click): # END OF CALLBACKS FOR SIDEBAR if __name__ == "__main__": - app.run_server(debug=True, host="0.0.0.0", port="8050") + app.run_server(debug=True) From b9dbe158e4f75f443e3d00e12a58a8e69a42aa8f Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 20 May 2024 10:23:42 +0200 Subject: [PATCH 114/153] implement session-relation to caching --- src/app.py | 15 +++++++++++---- 1 file changed, 11 insertions(+), 4 deletions(-) diff --git a/src/app.py b/src/app.py index 8c8508e..cd56e0b 100644 --- a/src/app.py +++ b/src/app.py @@ -947,13 +947,14 @@ def update_dataframes(trig, model_choice, temp_choice, upload): # ASE.reading to receive ATOMS-objs, to pass to MALA-inference # no ValueError Exception needed, bc this is done directly on session read_atoms = ase.Atoms.fromdict(upload["ATOMS"]) + session_id = upload["ID"] # (a) GET DATA FROM MALA (/ inference script) mala_data = run_mala_prediction( atoms_to_predict=read_atoms, model_and_temp=model_temp_path, - session_id=upload["ID"], + session_id=session_id, ) # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) @@ -1078,7 +1079,7 @@ def update_dataframes(trig, model_choice, temp_choice, upload): "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } print("df_store: ", df_store.keys()) - cache.set('df', df_store, timeout=0) + cache.set(f'df{session_id}', df_store, timeout=0) return df_store, unique_df, False @@ -1406,6 +1407,7 @@ def update_main_content(state, data): #Input("df_store", "data"), State("scatter-plot", "figure"), State("BOUNDARIES_STORE", "data"), + State("UP_STORE", "data"), ], prevent_initial_call="initial_duplicate", ) @@ -1419,6 +1421,7 @@ def update_plot( #f_data, fig, boundaries_fig, + upload ): """ Updates the scatter-plot @@ -1428,9 +1431,10 @@ def update_plot( """ # TODO: make this function more efficient patched_fig = Patch() + session_id = upload["ID"] # DATA - f_data = cache.get('df') + f_data = cache.get(f'df{session_id}') # the density-Dataframe that we're updating, taken from df_store (=f_data) if f_data is None: raise PreventUpdate @@ -1584,6 +1588,7 @@ def update_plot( # Data #State("df_store", "data"), State("cam_store", "data"), + State("UP_STORE", "data"), prevent_initial_call=True, ) def slice_plot( @@ -1597,12 +1602,14 @@ def slice_plot( cs_z_inactive, #f_data, cam, + upload ): """ Updates the scatter-plot according to the tools by filtering the data TODO: Try doing this Clientside for performance improvements """ - f_data = cache.get('df') + session_id = upload["ID"] + f_data = cache.get(f'df{session_id}') if f_data is None: raise PreventUpdate df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) From 4ca4c359767026adb05d0de01aff259d18b2374f Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 20 May 2024 11:32:35 +0200 Subject: [PATCH 115/153] finish up caching by deleting old dcc.store references --- src/app.py | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/app.py b/src/app.py index cd56e0b..c911cc1 100644 --- a/src/app.py +++ b/src/app.py @@ -1404,7 +1404,6 @@ def update_main_content(state, data): Input("x-z-cam", "n_clicks"), Input("y-z-cam", "n_clicks"), State("cam_store", "data"), - #Input("df_store", "data"), State("scatter-plot", "figure"), State("BOUNDARIES_STORE", "data"), State("UP_STORE", "data"), @@ -1418,7 +1417,6 @@ def update_plot( cam_xz, cam_yz, stored_cam_settings, - #f_data, fig, boundaries_fig, upload @@ -1586,7 +1584,6 @@ def update_plot( Input("slider-z", "value"), Input("slice-z", "active"), # Data - #State("df_store", "data"), State("cam_store", "data"), State("UP_STORE", "data"), prevent_initial_call=True, @@ -1600,7 +1597,6 @@ def slice_plot( cs_y_inactive, slider_range_cs_z, cs_z_inactive, - #f_data, cam, upload ): From ecd845f5c1bfd22a7d5547ff9d4495613798e158 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 20 May 2024 11:33:06 +0200 Subject: [PATCH 116/153] rol back clientside_callbacks.js for upcoming branch --- src/assets/clientside_callbacks.js | 66 ++++++++++++++++++++++-------- 1 file changed, 49 insertions(+), 17 deletions(-) diff --git a/src/assets/clientside_callbacks.js b/src/assets/clientside_callbacks.js index 7061bfa..1e8d1f0 100644 --- a/src/assets/clientside_callbacks.js +++ b/src/assets/clientside_callbacks.js @@ -1,22 +1,54 @@ - window.dash_clientside = Object.assign({}, window.dash_clientside, { clientside: { - update_slider: function(click, data) { - console.log("update tools"); - let output = [0, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]; - - if (Object.is(data, null)) { - console.log("data null"); - } else { - console.log("data not null"); - - - - + slider_x_func: function (slider_val, data) { + let low = slider_val[0]; + let high = slider_val[1]; + x_array = []; + y_array = []; + z_array = []; + val_array = []; + + filtered_data = data.filter(d => d["x"] < low) + console.log(filtered_data) + filtered_data.forEach((arr)=>{x_array.push(arr["x"])}); + + filtered_data.forEach((arr)=>{y_array.push(arr["y"])}); + filtered_data.forEach((arr)=>{z_array.push(arr["z"])}); + filtered_data.forEach((arr)=>{val_array.push(arr["val"])}); + + return { + 'data': [{ + x: x_array, + y: y_array, + z: z_array, + mode: "markers", + type: 'scatter3d', + marker: [{ + color: val_array, + coloraxis: 'coloraxis', + symbol: 'circle' + }] + }], + 'layout': {'coloraxis': {'colorbar': {'title': {'text': 'color'}}, + 'colorscale': [[0.0, '#0d0887'], + [0.1111111111111111, + '#46039f'], [0.2222222222222222, + '#7201a8'], [0.3333333333333333, + '#9c179e'], [0.4444444444444444, + '#bd3786'], [0.5555555555555556, + '#d8576b'], [0.6666666666666666, + '#ed7953'], [0.7777777777777778, + '#fb9f3a'], [0.8888888888888888, + '#fdca26'], + [1.0, '#f0f921']]}, + 'legend': {'tracegroupgap': 0}, + 'margin': {'t': 60}, + 'scene': {'domain': {'x': [0.0, 1.0], 'y': [0.0, 1.0]}, + 'xaxis': {'title': {'text': 'x'}}, + 'yaxis': {'title': {'text': 'y'}}, + 'zaxis': {'title': {'text': 'z'}}}, + 'template': '...'} } - - - return output; } } -}); \ No newline at end of file +}); From 153822173679430d2b5ac12f3872c77e338fb35d Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 20 May 2024 11:34:45 +0200 Subject: [PATCH 117/153] gitignore cache-directory content --- .gitignore | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index ed393e8..873e906 100644 --- a/.gitignore +++ b/.gitignore @@ -7,4 +7,5 @@ /src/lammps_bgrid_log.tmp /src/lammps_input.tmp /src/mala.pw.scf.in -/src/utils/__pycache__/ \ No newline at end of file +/src/utils/__pycache__/ +/src/cache-directory/ \ No newline at end of file From d0a24de42e466c7332a95e30ffe7a627a681e1d2 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 20 May 2024 11:37:44 +0200 Subject: [PATCH 118/153] clean up temp-files, old docker tries, etc --- .gitignore | 5 +- Dockerfile1 | 9 - compose.yaml | 49 - src/lammps_input.tmp | 28 - src/mala.pw.scf.in | 60 - src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF | 6391 ---------------------- 6 files changed, 2 insertions(+), 6540 deletions(-) delete mode 100644 Dockerfile1 delete mode 100644 compose.yaml delete mode 100644 src/lammps_input.tmp delete mode 100644 src/mala.pw.scf.in delete mode 100644 src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF diff --git a/.gitignore b/.gitignore index 873e906..c4a83c3 100644 --- a/.gitignore +++ b/.gitignore @@ -4,8 +4,7 @@ /src/mala.pw.scf.in /test/ /test_data/ -/src/lammps_bgrid_log.tmp -/src/lammps_input.tmp /src/mala.pw.scf.in /src/utils/__pycache__/ -/src/cache-directory/ \ No newline at end of file +/src/cache-directory/ +*.tmp \ No newline at end of file diff --git a/Dockerfile1 b/Dockerfile1 deleted file mode 100644 index da4245c..0000000 --- a/Dockerfile1 +++ /dev/null @@ -1,9 +0,0 @@ -#Using python -FROM python:3.9 -# Using Layered approach for the installation of requirements -COPY requirements.txt ./requirements.txt -RUN pip install -r requirements.txt -#Copy files to container -COPY . ./ -#Running APP #and doing some PORT Forwarding -CMD gunicorn --chdir src app:server diff --git a/compose.yaml b/compose.yaml deleted file mode 100644 index 4ea1237..0000000 --- a/compose.yaml +++ /dev/null @@ -1,49 +0,0 @@ -# Comments are provided throughout this file to help you get started. -# If you need more help, visit the Docker compose reference guide at -# https://docs.docker.com/compose/compose-file/ - -# Here the instructions define your application as a service called "server". -# This service is built from the Dockerfile in the current directory. -# You can add other services your application may depend on here, such as a -# database or a cache. For examples, see the Awesome Compose repository: -# https://github.com/docker/awesome-compose -services: - server: - build: - context: . - ports: - - 8000:8000 - -# The commented out section below is an example of how to define a PostgreSQL -# database that your application can use. `depends_on` tells Docker Compose to -# start the database before your application. The `db-data` volume persists the -# database data between container restarts. The `db-password` secret is used -# to set the database password. You must create `db/password.txt` and add -# a password of your choosing to it before running `docker compose up`. -# depends_on: -# db: -# condition: service_healthy -# db: -# image: postgres -# restart: always -# user: postgres -# secrets: -# - db-password -# volumes: -# - db-data:/var/lib/postgresql/data -# environment: -# - POSTGRES_DB=example -# - POSTGRES_PASSWORD_FILE=/run/secrets/db-password -# expose: -# - 5432 -# healthcheck: -# test: [ "CMD", "pg_isready" ] -# interval: 10s -# timeout: 5s -# retries: 5 -# volumes: -# db-data: -# secrets: -# db-password: -# file: db/password.txt - diff --git a/src/lammps_input.tmp b/src/lammps_input.tmp deleted file mode 100644 index 4802504..0000000 --- a/src/lammps_input.tmp +++ /dev/null @@ -1,28 +0,0 @@ -./lammps_input.tmp (written by ASE) - -16 atoms -1 atom types -0.0 4.5196517355355939 xlo xhi -0.0 3.9141313942672129 ylo yhi -0.0 7.1397571217498754 zlo zhi - -2.2598258677677969 0 0 xy xz yz - - -Atoms - - 1 1 1.7528829725554222 0.32100374486467997 2.6776726423349717 - 2 1 -0.62297003867152378 1.6360626302166872 0.89220546657479227 - 3 1 1.7528829725554222 0.32100374486467997 6.247551203209909 - 4 1 -0.62297003867152378 1.6360626302166872 4.4620840274497304 - 5 1 0.62297003867152423 2.2780694419982872 2.6776726423349717 - 6 1 -1.7528829725554222 3.5931283273502941 0.89220546657479227 - 7 1 0.62297003867152423 2.2780694419982872 6.247551203209909 - 8 1 -1.7528829725554222 3.5931283273502941 4.4620840274497304 - 9 1 4.012708840323219 0.32100374486467997 2.6776726423349717 - 10 1 1.6368558290962731 1.6360626302166872 0.89220546657479227 - 11 1 4.012708840323219 0.32100374486467997 6.247551203209909 - 12 1 1.6368558290962731 1.6360626302166872 4.4620840274497304 - 13 1 2.8827959064393207 2.2780694419982872 2.6776726423349717 - 14 1 0.50694289521237434 3.5931283273502941 0.89220546657479227 - 15 1 2.8827959064393207 2.2780694419982872 6.247551203209909 - 16 1 0.50694289521237434 3.5931283273502941 4.4620840274497304 diff --git a/src/mala.pw.scf.in b/src/mala.pw.scf.in deleted file mode 100644 index 4fff716..0000000 --- a/src/mala.pw.scf.in +++ /dev/null @@ -1,60 +0,0 @@ -&CONTROL - calculation = 'scf' - restart_mode = 'from_scratch' - outdir = './' - prefix = 'MALA' - pseudo_dir = './models' -/ -&SYSTEM - ibrav = 0 - ecutwfc = 40.0 - ecutrho = 160.0 - nr1 = 36 - nr2 = 36 - nr3 = 54 - nr1s = 36 - nr2s = 36 - nr3s = 54 - nosym = .true. - noinv = .true. - occupations = 'smearing' - degauss = 0.0019 - smearing = 'fermi-dirac' - ntyp = 1 - nat = 16 -/ -&ELECTRONS -/ -&IONS -/ -&CELL -/ - -ATOMIC_SPECIES -Be 9.0121831 Be.pbe-n-rrkjus_psl.1.0.0.UPF - -K_POINTS gamma - -CELL_PARAMETERS angstrom -4.51965173553559 0.00000000000000 0.00000000000000 --2.25982586776780 3.91413139426721 0.00000000000000 -0.00000000000000 0.00000000000000 7.13975712174988 - -ATOMIC_POSITIONS angstrom -Be 1.7528829726 0.3210037449 2.6776726423 -Be -0.6229700387 1.6360626302 0.8922054666 -Be 1.7528829726 0.3210037449 6.2475512032 -Be -0.6229700387 1.6360626302 4.4620840274 -Be 0.6229700387 2.2780694420 2.6776726423 -Be -1.7528829726 3.5931283274 0.8922054666 -Be 0.6229700387 2.2780694420 6.2475512032 -Be -1.7528829726 3.5931283274 4.4620840274 -Be 4.0127088403 0.3210037449 2.6776726423 -Be 1.6368558291 1.6360626302 0.8922054666 -Be 4.0127088403 0.3210037449 6.2475512032 -Be 1.6368558291 1.6360626302 4.4620840274 -Be 2.8827959064 2.2780694420 2.6776726423 -Be 0.5069428952 3.5931283274 0.8922054666 -Be 2.8827959064 2.2780694420 6.2475512032 -Be 0.5069428952 3.5931283274 4.4620840274 - diff --git a/src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF b/src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF deleted file mode 100644 index 19a22aa..0000000 --- a/src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF +++ /dev/null @@ -1,6391 +0,0 @@ - - - - - - - - - - 2.279704913886290e-4 2.308380071672556e-4 2.337415918541455e-4 2.366816991403135e-4 - 2.396587884235050e-4 2.426733248799772e-4 2.457257795371846e-4 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1.114484900500449e-43 - 3.047500815456660e-44 8.197143307511173e-45 2.168404624265684e-45 5.640091300273527e-46 - 1.442140997990792e-46 3.624196187303000e-47 8.949597298181976e-48 2.171137611275943e-48 - 5.173283852675768e-49 1.210436986344398e-49 2.780453054533181e-50 6.268819795757351e-51 - 1.386918400556045e-51 3.010285768483181e-52 6.408431097128535e-53 1.337756482780579e-53 - 2.737641668422103e-54 - - From a12cfa6cf3630b7aa21ad33555a7297d768a13ab Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 20 May 2024 11:43:18 +0200 Subject: [PATCH 119/153] re-add model file for MALA --- src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF | 6391 ++++++++++++++++++++++ 1 file changed, 6391 insertions(+) create mode 100644 src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF diff --git a/src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF b/src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF new file mode 100644 index 0000000..19a22aa --- /dev/null +++ b/src/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF @@ -0,0 +1,6391 @@ + + + + + + + + + + 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3.666638535560821e-24 1.777192072382825e-24 8.534481784115506e-25 + 4.060185168981864e-25 1.913326829244613e-25 8.930077208559435e-26 4.127541422562276e-26 + 1.889055088328947e-26 8.559745925423339e-27 3.839596863295126e-27 1.704761522237079e-27 + 7.490985329285937e-28 3.257278665212366e-28 1.401374391246076e-28 5.964563268307625e-29 + 2.511131864811742e-29 1.045603989086636e-29 4.305379954510137e-30 1.752835729171539e-30 + 7.054960731650816e-31 2.806784238250475e-31 1.103623928666893e-31 4.288117207399925e-32 + 1.646192612695227e-32 6.243056935271007e-33 2.338567692418011e-33 8.651095709668938e-34 + 3.160039265789994e-34 1.139580063762804e-34 4.056562285242506e-35 1.425152881680007e-35 + 4.940636812647680e-36 1.689856537461615e-36 5.701492045021082e-37 1.897249346926003e-37 + 6.225611111481049e-38 2.014117427280010e-38 6.423258215231387e-39 2.018902608767529e-39 + 6.252955890035010e-40 1.908029053238259e-40 5.734992150771858e-41 1.697643436009541e-41 + 4.948145699081843e-42 1.419829917265148e-42 4.009982167739190e-43 1.114484900500449e-43 + 3.047500815456660e-44 8.197143307511173e-45 2.168404624265684e-45 5.640091300273527e-46 + 1.442140997990792e-46 3.624196187303000e-47 8.949597298181976e-48 2.171137611275943e-48 + 5.173283852675768e-49 1.210436986344398e-49 2.780453054533181e-50 6.268819795757351e-51 + 1.386918400556045e-51 3.010285768483181e-52 6.408431097128535e-53 1.337756482780579e-53 + 2.737641668422103e-54 + + From a9f20110a15a81409570d65e8f3f6cc50b74349b Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 20 May 2024 12:13:30 +0200 Subject: [PATCH 120/153] set cache-threshold for 20 concurrent users --- src/app.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/app.py b/src/app.py index c911cc1..0f51548 100644 --- a/src/app.py +++ b/src/app.py @@ -107,10 +107,9 @@ # Note that filesystem cache doesn't work on systems with ephemeral # filesystems like Heroku. 'CACHE_DIR': 'cache-directory', - # should be equal to maximum number of users on the app at a single time # higher numbers will store more data in the filesystem / redis cache - 'CACHE_THRESHOLD': 200000 + 'CACHE_THRESHOLD': 20 }) # TODO: sessionbezogenes caching server = app.server @@ -180,12 +179,16 @@ Output("UP_STORE", "data", allow_duplicate=True), Output("download-data", "disabled", allow_duplicate=True), Input("reset-data", "n_clicks"), + State("UP_STORE", "data"), prevent_initial_call=True, ) -def click_reset(click): +def click_reset(click, upload_data): """ Resets the app to its initial state on reset button click (menu) """ + if upload_data is not None: + session_id = upload_data["ID"] + cache.delete(f"df{session_id}") return "landing", None, False, False, None, True From 09323d3f7ba06070a0629c89480be49efc2b9d22 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 20 May 2024 13:44:40 +0200 Subject: [PATCH 121/153] add gunicorn as -; fix vulnerable dependencies --- requirements.txt | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/requirements.txt b/requirements.txt index a3cb1d9..3870824 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,5 +1,5 @@ ase~=3.22.1 -dash>=2.13.0 +dash>=2.15.0 dash_bootstrap_components>=1.4.1 dash_uploader==0.7.0a1 numpy~=1.26.2 @@ -7,5 +7,6 @@ pandas~=2.1.3 plotly>=5.14.0 setuptools~=68.0.0 packaging==21.0.0 -orjson -dash-extensions>=1.0.7 \ No newline at end of file +orjson>=3.9.15 +dash-extensions>=1.0.7 +gunicorn>=20.1.0 \ No newline at end of file From d09cdfa19feb0854fdc9c71e7153c64f3b1b4bde Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Mon, 20 May 2024 18:26:30 +0200 Subject: [PATCH 122/153] design adjustments (alignment, proper use of icons, color-schema, ...) --- src/app.py | 4 +- src/assets/style.css | 5 +- src/assets/x.svg | 1 - src/components/footer.py | 52 +++----- src/components/menu.py | 10 +- src/components/settings.py | 243 ++++++++++++++++++------------------- src/components/tools.py | 43 ++----- 7 files changed, 162 insertions(+), 196 deletions(-) delete mode 100644 src/assets/x.svg diff --git a/src/app.py b/src/app.py index 7490389..ff94fbd 100644 --- a/src/app.py +++ b/src/app.py @@ -96,7 +96,7 @@ app = Dash( __name__, - external_stylesheets=[dbc.icons.BOOTSTRAP, dbc.themes.BOOTSTRAP], + external_stylesheets=[dbc.icons.BOOTSTRAP, dbc.themes.BOOTSTRAP, dbc.icons.BOOTSTRAP], suppress_callback_exceptions=True, ) cache = Cache(app.server, config={ @@ -1684,6 +1684,8 @@ def update_orientation(saved): """ Updates the orientation-figure """ + if saved is None: + raise PreventUpdate eye = saved["eye"] # TODO make zoom-level static diff --git a/src/assets/style.css b/src/assets/style.css index 3fde04d..9f014da 100644 --- a/src/assets/style.css +++ b/src/assets/style.css @@ -11,11 +11,12 @@ justify-content: center; } - .upload-failure { border-color: red; } .upload-success { border-color: green; -} \ No newline at end of file +} + + diff --git a/src/assets/x.svg b/src/assets/x.svg deleted file mode 100644 index 7d5875c..0000000 --- a/src/assets/x.svg +++ /dev/null @@ -1 +0,0 @@ - \ No newline at end of file diff --git a/src/components/footer.py b/src/components/footer.py index f8f7cfc..adb44ac 100644 --- a/src/components/footer.py +++ b/src/components/footer.py @@ -53,61 +53,47 @@ row1 = html.Tr( [ html.Td( - "Band energy", - style={"textAlign": "center", "padding": 3, "fontSize": "0.85em"}, + "Total energy", + style={"background-color": "#f8f9fa", "textAlign": "center", "padding-block": "1em 1em", "padding-inline-end": "3em", "fontSize": "0.85em", "fontWeight": "bold"}, + ), + html.Td( + 0, + id="totalEn", + style={"textAlign": "right", "padding": "1em", "padding-inline-start": "3em", "fontSize": "0.85em"}, ) ], - style={"fontWeight": "bold"}, ) row2 = html.Tr( [ + html.Td( + "Band energy", + style={"background-color": "#f8f9fa", "textAlign": "center", "padding-block": "1em 1em", "padding-inline-end": "3em", "fontSize": "0.85em", "fontWeight": "bold"}, + ), html.Td( 0, id="bandEn", - style={"textAlign": "right", "padding": 5, "fontSize": "0.85em"}, + style={"textAlign": "right", "padding": "1em", "padding-inline-start": "3em", "fontSize": "0.85em"}, ) ] ) row3 = html.Tr( - [ - html.Td( - "Total energy", - style={"textAlign": "center", "padding": 3, "fontSize": "0.85em"}, - ) - ], - style={"fontWeight": "bold"}, -) -row4 = html.Tr( - [ - html.Td( - 0, - id="totalEn", - style={"textAlign": "right", "padding": 5, "fontSize": "0.85em"}, - ) - ] -) -row5 = html.Tr( [ html.Td( "Fermi energy", - style={"textAlign": "center", "padding": 3, "fontSize": "0.85em"}, - ) - ], - style={"fontWeight": "bold"}, -) -row6 = html.Tr( - [ + style={"background-color": "#f8f9fa", "textAlign": "center", "padding-block": "1em 1em", "padding-inline-end": "3em", "fontSize": "0.85em", "fontWeight": "bold"}, + ), html.Td( - "placeholder", + 0, id="fermiEn", - style={"textAlign": "right", "padding": 5, "fontSize": "0.85em"}, + style={"textAlign": "right", "padding": "1em", "padding-inline-start": "3em", "fontSize": "0.85em"}, ) ] ) -table_body = [html.Tbody([row1, row2, row3, row4, row5, row6])] + +table_body = [html.Tbody([row1, row2, row3])] table = dbc.Table( - table_body, bordered=True, striped=True, style={"padding": 0, "margin": 0} + table_body, bordered=True, style={"padding": 0, "margin": 0} ) """ diff --git a/src/components/menu.py b/src/components/menu.py index a0ea2a6..9448f15 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -226,7 +226,7 @@ # print(ase.io.formats.ioformats), # -> TODO property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons for web-hosting) html.Div( - "Awaiting session..", + "Awaiting upload..", id="output-session-state", style={ "margin": "2px", @@ -259,12 +259,14 @@ dbc.Button( "Edit", id="edit-input", - color="success", + color="info", style={ "lineHeight": "0.85em", "height": "min-content", "width": "100%", "fontSize": "0.85em", + "backgroundColor": "#f3ab5c", + "borderColor": "#f3ab5c", }, ), dbc.Button( @@ -276,6 +278,8 @@ "height": "min-content", "width": "100%", "fontSize": "0.85em", + "backgroundColor": "#eb5c64", + "borderColor": "#eb5c64", }, ), inference_modal, @@ -297,11 +301,11 @@ backdrop=False, style={ "width": "12rem", + "height": "min-content", "marginTop": "3rem", "left": "0", "borderTopRightRadius": "5px", "borderBottomRightRadius": "5px", - "height": "min-content", "boxShadow": "rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px", }, ) diff --git a/src/components/settings.py b/src/components/settings.py index d56ddaa..5148c11 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -20,128 +20,122 @@ """ sidebar = html.Div( [ - html.H5("Settings"), - dbc.Card( - dbc.CardBody( - [ - html.H6("Camera", style={"fontSize": "0.95em"}), - dbc.ButtonGroup( - [ - dbc.Button( - "Def.", - id="default-cam", - n_clicks=0, - style={"fontSize": "0.85em"}, - ), - dbc.Button( - "X-Y", - id="x-y-cam", - n_clicks=0, - style={"fontSize": "0.85em"}, - ), - dbc.Button( - "X-Z", - id="x-z-cam", - n_clicks=0, - style={"fontSize": "0.85em"}, - ), - dbc.Button( - "Y-Z", - id="y-z-cam", - n_clicks=0, - style={"fontSize": "0.85em"}, - ), - ], - vertical=True, - size="sm", - ), - html.Hr(), - dbc.Checkbox( - label="Outline", - value=True, - id="show-outline", - style={"textAlign": "left", "fontSize": "0.85em"}, - ), - dbc.Checkbox( - label="Atoms", - value=True, - id="show-atoms", - style={"textAlign": "left", "fontSize": "0.85em"}, - ), - dbc.Checkbox( - label="Cell", - value=True, - id="show-cell", - style={"textAlign": "left", "fontSize": "0.85em"}, - ), - html.Hr(), - html.H6("Size", id="sz/isosurf-label", style={"fontSize": "0.95em"}), - html.Div( - dcc.Slider( - 2, - 12, - 2, - value=10, - id="particle-size", - vertical=True, - verticalHeight=150, - ), - style={"marginLeft": "1.2em"}, - ), - html.Hr(), - html.H6("Opacity", id="opac-label", style={"fontSize": "0.95em"}), - dbc.Input( - type="number", - min=0.1, - max=1, - step=0.1, - value=1, - id="opacity", - placeholder="0.1 - 1", - style={"width": "7em", "marginLeft": "1.5rem"}, - size="sm", - ), - html.Hr(), - # this button might not be needed - # - another du.uploader-component instead - # - but maybe as "apply" button - # TODO: put inside collapsable card - dbc.Button( - dcc.Upload("Import", - id="import-settings", - multiple=False, - max_size=500, - accept=".json", - style={ - "lineHeight": "0.85em", - "height": "min-content", - "fontSize": "0.85em", - }), - color="info", - style={ - "height": "min-content", - "width": "100%", - }, - ), + # TODO BUG dcc.Upload causes horizontal scrollbar in settings-sidebar + dbc.Button(dcc.Upload( + html.I(className="bi bi-upload", children=" Import"), + id="import-settings", + multiple=False, + accept=".json", + style={ + "lineHeight": "0.85em", + "fontSize": "0.85em", + "width": "fit-content" + }), + color="info"), + + html.Hr(), + html.H6("Camera", style={"fontSize": "0.95em"}), + dbc.ButtonGroup([ + dbc.ButtonGroup([ + dbc.Button( + "DEF.", + id="default-cam", + n_clicks=0, + style={"fontSize": "0.85em"}, + color="info" + ), + dbc.Button( + "X-Y", + id="x-y-cam", + n_clicks=0, + style={"fontSize": "0.85em"}, + color="info" + ), + ]), + dbc.ButtonGroup([ + dbc.Button( + "X-Z", + id="x-z-cam", + n_clicks=0, + style={"fontSize": "0.85em"}, + color="info" + ), + dbc.Button( + "Y-Z", + id="y-z-cam", + n_clicks=0, + style={"fontSize": "0.85em"}, + color="info" + ), + ]), + ], vertical=True, size="sm"), + + html.Hr(), + html.H6("Visibility", style={"fontSize": "0.95em"}), + dbc.Switch( + label="Outline", + value=True, + id="show-outline", + style={"textAlign": "left", "fontSize": "0.85em"}, + ), + dbc.Switch( + label="Atoms", + value=True, + id="show-atoms", + style={"textAlign": "left", "fontSize": "0.85em"}, + ), + dbc.Switch( + label="Cell", + value=True, + id="show-cell", + style={"textAlign": "left", "fontSize": "0.85em"}, + ), + html.Hr(), + html.H6("Size", id="sz/isosurf-label", style={"fontSize": "0.95em"}), + html.Div( + dcc.Slider( + 2, + 12, + 2, + value=10, + id="particle-size", + vertical=True, + verticalHeight=150, + ), + style={"marginLeft": "1.2em"}, + ), - dbc.Button( - "Export", - id="export-settings", - color="info", - style={ - "lineHeight": "0.85em", - "height": "min-content", - "width": "100%", - "fontSize": "0.85em", - }, - disabled=False, - ), - dcc.Download(id="settings-downloader"), - ] - ) + html.Hr(), + html.H6("Opacity", id="opac-label", style={"fontSize": "0.95em"}), + dbc.Input( + type="number", + min=0.1, + max=1, + step=0.1, + value=1, + id="opacity", + placeholder="0.1 - 1", + size="sm", ), - ], - style={"textAlign": "center"}, + + html.Hr(), + # TODO: put inside collapsable card + + dbc.Button( + html.I( + " Export", + className="bi bi-download"), + id="export-settings", + color="info", + style={ + "lineHeight": "0.85em", + "fontSize": "0.85em", + }, + disabled=False, + ), + dcc.Download(id="settings-downloader"), + + ], style={"textAlign": "center", "alignContent": "center"}, ) """ @@ -153,18 +147,17 @@ sidebar, id="settings-offcanvas", is_open=False, + scrollable=True, + backdrop=False, + placement="end", style={ - "width": "9rem", + "width": "min-content", "height": "min-content", "marginTop": "3em", - "marginRight": "0", "borderTopLeftRadius": "5px", "borderBottomLeftRadius": "5px", "boxShadow": "rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px", }, - scrollable=True, - backdrop=False, - placement="end", ), ] ) diff --git a/src/components/tools.py b/src/components/tools.py index 90ace93..30e286d 100644 --- a/src/components/tools.py +++ b/src/components/tools.py @@ -23,6 +23,7 @@ outline=True, color="danger", n_clicks=0, + style={"height": "2.7em"} ), dbc.Button( "Y", @@ -31,6 +32,7 @@ outline=True, color="success", n_clicks=0, + style={"height": "2.7em"} ), dbc.Button( "Z", @@ -39,6 +41,7 @@ outline=True, color="primary", n_clicks=0, + style={"height": "2.7em"} ), dbc.Button( "Density", @@ -47,6 +50,7 @@ outline=True, color="dark", n_clicks=0, + style={"height": "2.7em"} ), ], vertical=True, @@ -70,15 +74,10 @@ marks=None, pushable=10, # the sheared plane needs a range of values to be able to slice down to approx. 1 layer updatemode="drag", - ) + ), style={"marginTop": "0.25em"}, ), dbc.Col( - html.Img( - id="reset-slider-x", - src="/assets/x.svg", - n_clicks=0, - style={"width": "1.25em"}, - ), + html.I(className="bi bi-x-lg", id="reset-slider-x"), width=1, ), ], @@ -107,15 +106,10 @@ max=1, marks=None, updatemode="drag", - ) + ), style={"marginTop": "0.25em"}, ), dbc.Col( - html.Img( - id="reset-slider-y", - src="/assets/x.svg", - n_clicks=0, - style={"width": "1.25em"}, - ), + html.I(className="bi bi-x-lg", id="reset-slider-y"), width=1, ), ] @@ -143,15 +137,10 @@ max=1, marks=None, updatemode="drag", - ) + ), style={"marginTop": "0.25em"}, ), dbc.Col( - html.Img( - id="reset-slider-z", - src="/assets/x.svg", - n_clicks=0, - style={"width": "1.25em"}, - ), + html.I(className="bi bi-x-lg", id="reset-slider-z"), width=1, ), ] @@ -179,18 +168,10 @@ max=1, marks=None, updatemode="drag", - ) + ), style={"marginTop": "0.25em"}, ), dbc.Col( - html.Img( - id="reset-slider-val", - src="/assets/x.svg", - n_clicks=0, - style={ - "width": "1.25em", - "position": "float", - }, - ), + html.I(className="bi bi-x-lg", id="reset-slider-val"), width=1, ), ] From e621a51de28c74a72f8891a4d292fa47328c4093 Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Mon, 20 May 2024 18:39:52 +0200 Subject: [PATCH 123/153] Update README.md --- README.md | 21 +++++++++------------ 1 file changed, 9 insertions(+), 12 deletions(-) diff --git a/README.md b/README.md index 37b8fdf..8caeaaf 100644 --- a/README.md +++ b/README.md @@ -44,25 +44,22 @@ The data read by ASE will be displayed in a popup window for running an Inferenc * (1) The interactive visualization will open up. * (2) The Sidebar to the left contains: * Upload section + * [new] Download button that saves MALA's results locally (needs work) * The edit button for opening up the Inference pop up again, to enable running another inference (f.e. same data, different model) * The reset button to delete the uploaded data and reset the visualization * (3) The Settings panel on the right hand side gives options for: * Predefined camera angles * Rendering options for the 'voxels' and their size, opacity and outlines as well as atoms and cell boundaries. + * [new] Import of config (settings, tools, camera angle) in JSON format + * [new] Download of config (settings, tools, camera angle) in JSON format * (4) The Tools panel just below the visualization lets you render layers in all 3 axis, as well as filter voxels by their density value. Layer settings can quickly be en- and disabled by pressing the respective axis button and reset by pressing X to the sliders right. * (5) The bottom of the page has a button for opening up information on different energies and a graph of the density of state. ## Todos +* Correct shifted cell +* Explore Client-Side plot updates for slicing +* Fix Download of MALA's data -Goals for V1 are: - -* Rework "edit" and "reset" button - -Goals for V1.1 are: - -* Implement a different visualization (opposed to plotlys 3D scatter plot) like CrystalToolkit (https://github.com/materialsproject/crystaltoolkit). Scatterplots have their limits f.e. in accuracy (not voxel) and performance of big datasets -* Optimize Dash callbacks --> f.e. further implement the newly introduced patch-methods -* Reduce Panda Dataframe iterations f.e. in Plot-Slicing --> better DF filtering -* (Maybe) For the setup: Create an environment.yml, as the app will most likely be installed in a conda env -* Prepare the app for hosting, possibly with HPC-capabilities -* General overhaul according to concept +Long Term: +* Create a MALA-API that grants access to a (powerfull / optimized) MALA-Host, to reduce load on App-host and improve inference speed +* Import option for MALA data, so that malaWeb can also be used for just visualizing From de4152c119d908c31c5628bc1e60da9dc8eec723 Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Mon, 20 May 2024 18:42:26 +0200 Subject: [PATCH 124/153] Update README.md --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 8caeaaf..70b72cb 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# malaWeb (for local hosting) +# malaWeb Web app to visualize on-the-fly MALA predictions. @@ -22,8 +22,8 @@ Make sure the installed version of packaging is not higher than 21. For a versio ## Usage -After installing dependencies, run app.py.\ -The app will be accessible locally under http://0.0.0.0:8050/. This can be changed at the very end of app.py. +After installing dependencies, run `gunicorn app:server -w 4 -b [host-ip]:8051` +Change 8051 to whatever port you want and exchange [host-ip] for the IP adress of the hosting server. Other devices on the same network can access malaWeb via that IP:port \ In the File-Upload section, upload an ASE-readable file\ From 37adb6249bffa4769c69b7e7c9854f234bc5ecc0 Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Sat, 25 May 2024 00:04:03 +0200 Subject: [PATCH 125/153] Update README.md add info on caching system --- README.md | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 70b72cb..20289ca 100644 --- a/README.md +++ b/README.md @@ -4,14 +4,18 @@ Web app to visualize on-the-fly MALA predictions. ## Description -malaWeb is a Plotly Dash based web application used for the visualization of 3D volumetric data. By inputting atom positions and cell information in ASE-accepted data formats, MALA can be run to make predictions on the volumetric data inside the given cell. It is currently made to be run on a local machine with its own MALA installation. Be aware that larger model predictions will take a lot of time. The default atom limit for predictions is 200. +malaWeb is a Plotly Dash based web application used for the visualization of 3D volumetric data. By inputting atom positions and cell information in ASE-accepted data formats, MALA can be run to make predictions on the volumetric data inside the given cell. This branch is meant to be run on a local machine with its own MALA installation.\ +malaWeb uses a FileSystemCache to reduce some network traffic, but other Cache-Backend options like redis are possible too.\ +See here for alternatives: https://flask-caching.readthedocs.io/en/latest/#built-in-cache-backends \ + + +Be aware that larger model predictions will take a lot of time. The default atom limit for predictions is 200. ## Installation Running a MALA inference requires a working installation of MALA and its dependencies (torch, LAMMPS, QuantumEspresso, ..), as well as model data.\ See https://github.com/mala-project/mala/blob/develop/docs/source/install/installing\_mala.rst on how to install.\ -Some model data is currently included in this malaWeb repository, stored in "models"-folder and listed in "model\_list.json". It is recommended to install MALA in an anaconda virtual environment. - +Some model data is currently included in this malaWeb repository, stored in "models"-folder and listed in "model\_list.json". After MALA is installed, just run the setup.py file to install malaWebs dependencies. * In directory with setup.py, run `pip install -e .` From b416e272e3a93be92f50782eb60e9c42c064339b Mon Sep 17 00:00:00 2001 From: mwenger Date: Sat, 8 Jun 2024 22:11:23 +0200 Subject: [PATCH 126/153] update ignore --- .gitignore | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index c4a83c3..8c6695e 100644 --- a/.gitignore +++ b/.gitignore @@ -7,4 +7,9 @@ /src/mala.pw.scf.in /src/utils/__pycache__/ /src/cache-directory/ -*.tmp \ No newline at end of file +*.tmp +*.iml +*.xml +*.txt +/malaWeb.egg-info +/.idea \ No newline at end of file From aabd9d08ed1c6261e047392be9abbf721be25512 Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Sat, 8 Jun 2024 22:13:15 +0200 Subject: [PATCH 127/153] Delete .idea directory --- .idea/.gitignore | 3 --- .idea/inspectionProfiles/profiles_settings.xml | 6 ------ .idea/malaWeb.iml | 12 ------------ .idea/misc.xml | 10 ---------- .idea/modules.xml | 8 -------- .idea/vcs.xml | 6 ------ 6 files changed, 45 deletions(-) delete mode 100644 .idea/.gitignore delete mode 100644 .idea/inspectionProfiles/profiles_settings.xml delete mode 100644 .idea/malaWeb.iml delete mode 100644 .idea/misc.xml delete mode 100644 .idea/modules.xml delete mode 100644 .idea/vcs.xml diff --git a/.idea/.gitignore b/.idea/.gitignore deleted file mode 100644 index 26d3352..0000000 --- a/.idea/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -# Default ignored files -/shelf/ -/workspace.xml diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml deleted file mode 100644 index 105ce2d..0000000 --- a/.idea/inspectionProfiles/profiles_settings.xml +++ /dev/null @@ -1,6 +0,0 @@ - - - - \ No newline at end of file diff --git a/.idea/malaWeb.iml b/.idea/malaWeb.iml deleted file mode 100644 index 6220423..0000000 --- a/.idea/malaWeb.iml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - - - - - - \ No newline at end of file diff --git a/.idea/misc.xml b/.idea/misc.xml deleted file mode 100644 index ad1b615..0000000 --- a/.idea/misc.xml +++ /dev/null @@ -1,10 +0,0 @@ - - - - - - - - \ No newline at end of file diff --git a/.idea/modules.xml b/.idea/modules.xml deleted file mode 100644 index 93806ec..0000000 --- a/.idea/modules.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - - - - - \ No newline at end of file diff --git a/.idea/vcs.xml b/.idea/vcs.xml deleted file mode 100644 index 35eb1dd..0000000 --- a/.idea/vcs.xml +++ /dev/null @@ -1,6 +0,0 @@ - - - - - - \ No newline at end of file From f39c01aadcfbc838e38e0a3e684c65f421cc8160 Mon Sep 17 00:00:00 2001 From: mwenger Date: Sun, 9 Jun 2024 12:07:35 +0200 Subject: [PATCH 128/153] switch to graph_object 3d_scatter --- src/app.py | 46 ++++++++++++++++++++++++++-------------------- 1 file changed, 26 insertions(+), 20 deletions(-) diff --git a/src/app.py b/src/app.py index ff94fbd..e94a258 100644 --- a/src/app.py +++ b/src/app.py @@ -906,16 +906,6 @@ def update_temp_choice(model_choice): return int(temp), True, None, None -# Trigger: button "run-mala", button "reset" -# (indirectly) Opens a popup, showing -# - the uploaded Atoms with a checkmark; -# - possibly giving a prerender of only the atoms; -# - giving a warning if more than (ATOM_LIMIT) Atoms are selected -# - has a "Start MALA" Button -# !! THIS IS RUNNING MALA INFERENCE !! -# AND "PARSING" DATA FOR CONTINUED USE - - @cache.cached() @app.callback( Output("df_store", "data"), @@ -930,6 +920,14 @@ def update_temp_choice(model_choice): def update_dataframes(trig, model_choice, temp_choice, upload): """ TODO: saving UP_STORE-data (reordered to DF) in df_store is a duplicate that should be eliminated + (indirectly) Opens a popup, showing + - the uploaded Atoms with a checkmark; + - possibly giving a prerender of only the atoms; + - giving a warning if more than (ATOM_LIMIT) Atoms are selected + - has a "Start MALA" Button + !! THIS IS RUNNING MALA INFERENCE !! + AND "PARSING" DATA FOR CONTINUED USE + Input :param trig: =INPUT - Pressing button "run-mala" triggers callback :param model_choice: =STATE - info on the cell-system (substance+temp(-range)), separated by | @@ -1478,16 +1476,24 @@ def update_plot( # Cell fig_bound = boundaries_fig - patched_fig = px.scatter_3d( - df, - x="x", - y="y", - z="z", - color="val", - hover_data=["val"], - color_continuous_scale=px.colors.sequential.Inferno_r, - range_color=[min(df["val"]), max(df["val"])], - ) + patched_fig = go.Figure(go.Scatter3d( + x=df["x"], + y=df["y"], + z=df["z"], + mode='markers', + marker=dict( + size=10, + color=df["val"], # set color to an array/list of desired values + colorscale='Hot', # choose a colorscale; could also be a custom one: + # (https://plotly.com/python/reference/scatter3d/#scatter3d-marker-colorscale) + opacity=1, + cauto=False, + cmin=min(df["val"]), # set static reference points for colorscale, to prevent color changes when clipping data + cmax=max(df["val"]) + ), + hoverinfo="x+y+z" + )) + patched_fig.update_layout( margin=dict(l=0, r=0, b=0, t=0), paper_bgcolor="#f8f9fa", From bfc491238b0e68238640f70b9c5999e22c678901 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Tue, 11 Jun 2024 11:28:49 +0200 Subject: [PATCH 129/153] remove pycache --- .../__pycache__/footer.cpython-311.pyc | Bin 3849 -> 0 bytes src/components/__pycache__/main.cpython-311.pyc | Bin 4427 -> 0 bytes src/components/__pycache__/menu.cpython-311.pyc | Bin 7808 -> 0 bytes .../__pycache__/settings.cpython-311.pyc | Bin 3128 -> 0 bytes src/components/__pycache__/tools.cpython-311.pyc | Bin 3952 -> 0 bytes .../__pycache__/mala_inference.cpython-311.pyc | Bin 3498 -> 0 bytes 6 files changed, 0 insertions(+), 0 deletions(-) delete mode 100644 src/components/__pycache__/footer.cpython-311.pyc delete mode 100644 src/components/__pycache__/main.cpython-311.pyc delete mode 100644 src/components/__pycache__/menu.cpython-311.pyc delete mode 100644 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zT6(Jx*AZrUL%7lZpmvGY#h0{&!JEI4FPH~>YmP^DrUzC?PW@MIga-TdA8PyC|id;lMFvPfO;0Q(}e-k|p~xjSs1F#cbC zvGcX;t$RcHs%p-Bk^G1<`0}5@%^7_8`+OT(pE39{gD>NJ!j79W`11e7N7H##EXv@^ z)#C_*FE>xzoKtXE24DXEd=Um;uCDt+el$B}$ITghxqAL$@a6CQ-an1QGWarsFQdQR z0Nk9xmtkLt!Iv9{n=|3ld>O_m24DW(e;~iJF5H|`aac~}tEq5U248L(-27ML junfLjJ-#&+ZcgK6T{tX*FE=mToE?W{@a37!8ejf@szbN# From bcd69a92476302d5f094f2a7f2f0fe1457e64711 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 21:08:02 +0200 Subject: [PATCH 145/153] refactor model_list to config file, including atom-limit and move it to src. Clean up inference_script. Dynamic atom_limit-warning and corrected wording --- .gitignore | 5 ++++- src/app.py | 10 +++++----- src/components/menu.py | 12 +++++------- src/config.json | 30 ++++++++++++++++++++++++++++++ src/models/model_list.json | 7 ------- src/requirements.txt | 12 ++++++++++++ src/utils/mala_inference.py | 22 ++++++---------------- src/utils/utils.py | 23 ++++++++++++++++++++++- 8 files changed, 84 insertions(+), 37 deletions(-) create mode 100644 src/config.json delete mode 100644 src/models/model_list.json create mode 100644 src/requirements.txt diff --git a/.gitignore b/.gitignore index 2c0ac55..dcf0953 100644 --- a/.gitignore +++ b/.gitignore @@ -14,4 +14,7 @@ *.txt /malaWeb.egg-info /.idea -*.pyc \ No newline at end of file +*.pyc + +# don't ignore: +!requirements.txt \ No newline at end of file diff --git a/src/app.py b/src/app.py index c1188d8..fa66381 100644 --- a/src/app.py +++ b/src/app.py @@ -30,6 +30,8 @@ import dash_uploader as du from flask_caching import Cache +from src.utils.utils import get_config + # could be used to refactor callbacks into a seperate file callbacks.py # from callbacks import get_callbacks @@ -38,8 +40,6 @@ # host for other devices: gunicorn app:server -w 4 -b [host-ip]:8051 -# CONSTANTS -ATOM_LIMIT = 200 # TODO: use dash-extension Enrichments to improve performance (ServersideOutputTransform) # TODO implement caching/Memoization of the dataset to improve performance # as in: https://dash.plotly.com/performance @@ -564,8 +564,8 @@ def upload_callback(status): # <------- NEW: du.UploadStatus # delete uploaded file right after it's read by ASE - could be problematic, will see # TODO: delete session path either right here, or when session ends (how?) Path(str(status.latest_file.resolve())).unlink() - - if r_atoms.get_global_number_of_atoms() > ATOM_LIMIT: + atom_limit, models = get_config() + if r_atoms.get_global_number_of_atoms() > atom_limit: LIMIT_EXCEEDED = True table_rows = [ html.Tr( @@ -933,7 +933,7 @@ def update_dataframes(trig, model_choice, temp_choice, upload): (indirectly) Opens a popup, showing - the uploaded Atoms with a checkmark; - possibly giving a prerender of only the atoms; - - giving a warning if more than (ATOM_LIMIT) Atoms are selected + - giving a warning if more than (atom_limit from config) Atoms are selected - has a "Start MALA" Button !! THIS IS RUNNING MALA INFERENCE !! AND "PARSING" DATA FOR CONTINUED USE diff --git a/src/components/menu.py b/src/components/menu.py index 9448f15..c759d22 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -6,13 +6,11 @@ import dash_uploader as du import json +from src.utils.utils import get_config + # CONSTANTS -# > "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] -MODELS = json.load(open("../src/models/model_list.json")) -MODELS = [{'label': model['label'], 'value': model['value']} for model in MODELS] +ATOM_LIMIT, MODELS = get_config() -# > Used for giving out high computation time warning -ATOM_LIMIT = 200 """ Button for opening Upload Sidebar @@ -114,9 +112,9 @@ html.Br(), dbc.Alert( id="atom-limit-warning", - children="The amount of Atoms you want to display exceeds our threshold (" + children="The amount of atoms you want to use exceeds the threshold (" + str(ATOM_LIMIT) - + ") for short render times. Be aware that continuing with the uploaded data may negatively impact waiting times.", + + ") for short inference times. Be aware that continuing with the uploaded data may negatively impact waiting times.", color="warning", ), # only to be displayed if ATOM_LIMIT is exceeded (maybe as an alert window too) diff --git a/src/config.json b/src/config.json new file mode 100644 index 0000000..00cc2e0 --- /dev/null +++ b/src/config.json @@ -0,0 +1,30 @@ +{ + "atom_limit": 1024, + "models": [ + { + "label": "Debug", + "value": "Debug|0", + "path": ".." + }, + { + "label": "Solid beryllium at room temperature (298K)", + "value": "Be|298", + "path": "Be_model" + }, + { + "label": "Solid aluminium at room temperature (298K)", + "value": "Al|298", + "path": ".." + }, + { + "label": "Liquid/solid Aluminium at the melting point (933K)", + "value": "Al|933", + "path": ".." + }, + { + "label": "Solid Aluminium from 100K to 933K (100K, editable)", + "value": "Al|[100,933]", + "path": ".." + } + ] +} \ No newline at end of file diff --git a/src/models/model_list.json b/src/models/model_list.json deleted file mode 100644 index c8641ec..0000000 --- a/src/models/model_list.json +++ /dev/null @@ -1,7 +0,0 @@ -[ - { "label": "Debug", "value": "Debug|0", "path": ".."}, - { "label": "Solid beryllium at room temperature (298K)", "value": "Be|298", "path": "Be_model"}, - { "label": "Solid aluminium at room temperature (298K)", "value": "Al|298", "path": ".."}, - { "label": "Liquid/solid Aluminium at the melting point (933K)", "value": "Al|933", "path": ".."}, - { "label": "Solid Aluminium from 100K to 933K (100K, editable)", "value": "Al|[100,933]", "path": ".."} -] \ No newline at end of file diff --git a/src/requirements.txt b/src/requirements.txt new file mode 100644 index 0000000..3870824 --- /dev/null +++ b/src/requirements.txt @@ -0,0 +1,12 @@ +ase~=3.22.1 +dash>=2.15.0 +dash_bootstrap_components>=1.4.1 +dash_uploader==0.7.0a1 +numpy~=1.26.2 +pandas~=2.1.3 +plotly>=5.14.0 +setuptools~=68.0.0 +packaging==21.0.0 +orjson>=3.9.15 +dash-extensions>=1.0.7 +gunicorn>=20.1.0 \ No newline at end of file diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index 4e0ef53..ca12a1a 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -1,23 +1,10 @@ """Script for single MALA inference.""" -import json -import time - import ase import mala import numpy as np -# Set up the path to the model. -MODELS = json.load(open("../src/models/model_list.json")) -MODELS = [{'id': model['value'], 'label': model['label'], 'path': model['path']} for model in MODELS] -test = [x["path"] for x in MODELS if x['id'] == "Be|298"] +from src.utils.utils import get_config -model_paths = { - "Be|298": "Be_model", - "Al|298": None, - "Al|933": None, - "Al|[100,933]": None, - "Debug|0": None, -} def run_mala_prediction(atoms_to_predict, model_and_temp, @@ -55,6 +42,8 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, "energy_grid": The energy grid on which the DOS is supposed to be plotted. """ + atom_limit, MODELS = get_config() + if model_and_temp["name"] == "Debug|0": print("Debug-Inf") params = mala.Parameters() @@ -77,8 +66,9 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( - # MODELS[model_and_temp["name"]], path="models" - [x["path"] for x in MODELS if x['id'] == "Be|298"][0], path="models" + # MODELS[model_and_temp["name"]], path="models" params -> values + [x['path'] for x in MODELS if x['value'] == model_and_temp['name']][0], + path="models" ) predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) diff --git a/src/utils/utils.py b/src/utils/utils.py index 7f68f8f..960253e 100644 --- a/src/utils/utils.py +++ b/src/utils/utils.py @@ -1,3 +1,6 @@ +import json +from typing import Tuple + import ase import pandas as pd @@ -18,4 +21,22 @@ def ase_to_df(atoms_object: ase.atoms) -> pd.DataFrame: "ordinal": atoms[0], "charge": atoms[1], } - ) \ No newline at end of file + ) + + +def get_config() -> Tuple[int, list]: + """ + Getter for malaWeb's config, containing + atom_limit: Int + a threshold for no. of Atoms in ase.Atoms that would cause high computational time of inference. + mW displays a warning if surpassed. + models: List[dict] + A list of entries that specify the available Training data. An entry consists of: + "label" is the label visible in the apps dropdown + "value" is the value passed to the inference script. Consists of model identifier|temperature. + -> Ranges of temperature are to be surrounded by [] + """ + config = json.load(open("../src/config.json")) + atom_limit = config["atom_limit"] + models = [{'label': model['label'], 'value': model['value'], 'path': model['path']} for model in config["models"]] + return atom_limit, models From 56a2a32f05cfe09cb8a4629f94e5dbd8817cfc4e Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 21:24:39 +0200 Subject: [PATCH 146/153] open cfg in read mode --- src/utils/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils/utils.py b/src/utils/utils.py index 960253e..576d7ce 100644 --- a/src/utils/utils.py +++ b/src/utils/utils.py @@ -36,7 +36,7 @@ def get_config() -> Tuple[int, list]: "value" is the value passed to the inference script. Consists of model identifier|temperature. -> Ranges of temperature are to be surrounded by [] """ - config = json.load(open("../src/config.json")) + config = json.load(open("../src/config.json", "r")) atom_limit = config["atom_limit"] models = [{'label': model['label'], 'value': model['value'], 'path': model['path']} for model in config["models"]] return atom_limit, models From 26965f1b8377073563b4eb430c6d1477c9ab5f97 Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Sun, 23 Jun 2024 23:05:23 +0200 Subject: [PATCH 147/153] Update README.md prep for v0.3.0 release --- README.md | 23 +++++++++++++---------- 1 file changed, 13 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index 20289ca..5ca2fba 100644 --- a/README.md +++ b/README.md @@ -1,12 +1,10 @@ # malaWeb -Web app to visualize on-the-fly MALA predictions. +Web app to visualize on-the-fly [MALA](https://github.com/mala-project/mala) predictions. ## Description -malaWeb is a Plotly Dash based web application used for the visualization of 3D volumetric data. By inputting atom positions and cell information in ASE-accepted data formats, MALA can be run to make predictions on the volumetric data inside the given cell. This branch is meant to be run on a local machine with its own MALA installation.\ -malaWeb uses a FileSystemCache to reduce some network traffic, but other Cache-Backend options like redis are possible too.\ -See here for alternatives: https://flask-caching.readthedocs.io/en/latest/#built-in-cache-backends \ +malaWeb is a Plotly Dash based web application used for the visualization of 3D volumetric data. By giving atom positions and cell information in ASE-accepted data formats, an inference can be run via MALA to make predictions on the volumetric data inside the given cell. This application is meant to be hosted for private access / in institutions and only in intranet. Security concerns have not been part of the development process so far and they definetly exist. \ Be aware that larger model predictions will take a lot of time. The default atom limit for predictions is 200. @@ -18,16 +16,22 @@ See https://github.com/mala-project/mala/blob/develop/docs/source/install/instal Some model data is currently included in this malaWeb repository, stored in "models"-folder and listed in "model\_list.json". After MALA is installed, just run the setup.py file to install malaWebs dependencies. -* In directory with setup.py, run `pip install -e .` +Options for installing malaWeb are: +* As recommended for MALA too, use a conda environment: run `conda env create --name --file environment.yaml`. +* Install via pip: In the install directory, run `pip install -e .` +* Install and deploy with Docker: ... -Make sure the installed version of the dash uploader component is the newest pre-release version 0.7.0 or newer, as this introduces new syntax. https://github.com/fohrloop/dash-uploader#-dash-uploader-070-pre-release-available +Make sure the installed version of the dash uploader component is the [pre-release version 0.7.0](https://github.com/fohrloop/dash-uploader#-dash-uploader-070-pre-release-available) or newer, as this introduces new syntax. Make sure the installed version of packaging is not higher than 21. For a version check, the dash uploader component uses an attribute "LegacyVersion" that has been deprecated in later versions. See this thread: https://github.com/pypa/packaging/issues/321 ## Usage -After installing dependencies, run `gunicorn app:server -w 4 -b [host-ip]:8051` -Change 8051 to whatever port you want and exchange [host-ip] for the IP adress of the hosting server. Other devices on the same network can access malaWeb via that IP:port +After installing with conda or pip on host, run `gunicorn app:server -w 4 -b [host-ip]:8050` +Change 8050 to whatever port you want and exchange [host-ip] for the IP adress of the server. +Other devices on the same network can now access malaWeb via that IP:port. + +If you plan to install and deploy with docker, in line X of the Dockerfile, change "0.0.0.0:8050" to you desired IP-adress and port as with the gunicorn command above. \ In the File-Upload section, upload an ASE-readable file\ @@ -60,10 +64,9 @@ The data read by ASE will be displayed in a popup window for running an Inferenc * (5) The bottom of the page has a button for opening up information on different energies and a graph of the density of state. ## Todos -* Correct shifted cell * Explore Client-Side plot updates for slicing * Fix Download of MALA's data Long Term: -* Create a MALA-API that grants access to a (powerfull / optimized) MALA-Host, to reduce load on App-host and improve inference speed +* Create a MALA-API that grants access to a (powerful / optimized) MALA-Host, to reduce load on App-host and improve inference speed * Import option for MALA data, so that malaWeb can also be used for just visualizing From de12a814d017ab152ae40ed3053a1cfcec87ee7a Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 23:42:55 +0200 Subject: [PATCH 148/153] Dockerfile, .yaml, refactor req.txt --- install/Dockerfile | 25 +++++++++++++++++++++++++ install/environment.yaml | 19 +++++++++++++++++++ {src => install}/requirements.txt | 1 - setup.py => install/setup.py | 2 +- src/Dockerfile | 10 ---------- 5 files changed, 45 insertions(+), 12 deletions(-) create mode 100644 install/Dockerfile create mode 100644 install/environment.yaml rename {src => install}/requirements.txt (93%) rename setup.py => install/setup.py (90%) delete mode 100644 src/Dockerfile diff --git a/install/Dockerfile b/install/Dockerfile new file mode 100644 index 0000000..75b2853 --- /dev/null +++ b/install/Dockerfile @@ -0,0 +1,25 @@ +# Use a slim Python 3 image as the base +FROM python:3.11-slim +LABEL authors="Maximilian Wenger" + + +# Create a working directory for the application +WORKDIR /app + +# Copy the requirements.txt file +COPY requirements.txt . + +# Install dependencies using pip +RUN pip install --no-cache-dir -r requirements.txt + +# Copy the application code +COPY . . + +# Install any additional system dependencies (if needed) +# RUN apt-get update && apt-get install -y some-package + +# Expose the port used by Dash app (usually 8050) +EXPOSE 8050 + +# Use gunicorn as the application server (recommended for production) +CMD ["gunicorn", "--bind", "0.0.0.0:8050", "server:app"] diff --git a/install/environment.yaml b/install/environment.yaml new file mode 100644 index 0000000..579d5c8 --- /dev/null +++ b/install/environment.yaml @@ -0,0 +1,19 @@ +name: + +channels: + - defaults + - conda-forge + +dependencies: + - python>=3.9 + - conda-forge::dash~=2.17.1 + - numpy~=1.26.4 + - conda-forge::dash-bootstrap-components~=1.4.0 + - conda-forge::pandas~=2.2.2 + - conda-forge::setuptools~=68.0.0 + - conda-forge::packaging==21.0.0 + - conda-forge::gunicorn~=20.1.0 + - pip + - pip: + - dash_uploader==0.7.0a1 + - ase~=3.23.0 diff --git a/src/requirements.txt b/install/requirements.txt similarity index 93% rename from src/requirements.txt rename to install/requirements.txt index 3870824..d6cfbae 100644 --- a/src/requirements.txt +++ b/install/requirements.txt @@ -4,7 +4,6 @@ dash_bootstrap_components>=1.4.1 dash_uploader==0.7.0a1 numpy~=1.26.2 pandas~=2.1.3 -plotly>=5.14.0 setuptools~=68.0.0 packaging==21.0.0 orjson>=3.9.15 diff --git a/setup.py b/install/setup.py similarity index 90% rename from setup.py rename to install/setup.py index ea458a0..220f6db 100644 --- a/setup.py +++ b/install/setup.py @@ -1,6 +1,6 @@ from setuptools import setup -with open("src/requirements.txt") as f: +with open("requirements.txt") as f: required = f.read().splitlines() setup( diff --git a/src/Dockerfile b/src/Dockerfile deleted file mode 100644 index ccd357f..0000000 --- a/src/Dockerfile +++ /dev/null @@ -1,10 +0,0 @@ -FROM python:3.11.5 -LABEL authors="mxy" - -# Using Layered approach for the installation of requirements -COPY requirements.txt ./requirements.txt -RUN pip install -r requirements.txt -#Copy files to your container -COPY .. ./ -#Running your APP and doing some PORT Forwarding -CMD gunicorn app:server -b :8000 \ No newline at end of file From ea92dc31243816932dbee37b52426841c5979f36 Mon Sep 17 00:00:00 2001 From: yyyxam <45828463+yyyxam@users.noreply.github.com> Date: Tue, 25 Jun 2024 00:28:28 +0200 Subject: [PATCH 149/153] Create LICENSE --- LICENSE | 26 ++++++++++++++++++++++++++ 1 file changed, 26 insertions(+) create mode 100644 LICENSE diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..3879237 --- /dev/null +++ b/LICENSE @@ -0,0 +1,26 @@ +BSD 3-Clause License + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + +1. Redistributions of source code must retain the above copyright notice, this + list of conditions and the following disclaimer. + +2. Redistributions in binary form must reproduce the above copyright notice, + this list of conditions and the following disclaimer in the documentation + and/or other materials provided with the distribution. + +3. Neither the name of the copyright holder nor the names of its + contributors may be used to endorse or promote products derived from + this software without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" +AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE +DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE +FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL +DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR +SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, +OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE +OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. From 24ad72a886ba59307af490a20e222763e2dd2863 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Tue, 25 Jun 2024 00:33:32 +0200 Subject: [PATCH 150/153] recolor and resize --- src/app.py | 3 +-- src/components/settings.py | 4 ++-- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/src/app.py b/src/app.py index fa66381..fe513ea 100644 --- a/src/app.py +++ b/src/app.py @@ -1436,7 +1436,6 @@ def update_plot( """ # TODO: make this function more efficient patched_fig = Patch() - session_id = upload["ID"] # DATA #f_data = cache.get(f'df{session_id}') @@ -1477,7 +1476,7 @@ def update_plot( marker=dict( size=10, color=df["val"], # set color to an array/list of desired values - colorscale='Hot', # choose a colorscale; could also be a custom one: + colorscale='magma_r', # choose a colorscale; could also be a custom one: # (https://plotly.com/python/reference/scatter3d/#scatter3d-marker-colorscale) opacity=1, cauto=False, diff --git a/src/components/settings.py b/src/components/settings.py index 42da47d..3820391 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -94,8 +94,8 @@ html.H6("Size", id="sz/isosurf-label", style={"fontSize": "0.95em"}), html.Div( dcc.Slider( - 6, - 20, + 2, + 16, 2, value=10, id="particle-size", From d6c7b7067bd2e8e15381d07f250b5d7f865ee37b Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Tue, 25 Jun 2024 00:45:37 +0200 Subject: [PATCH 151/153] restructure according to https://github.com/bradley-erickson/dash-app-structure/tree/main --- .gitignore | 7 ++++--- install/Dockerfile => Dockerfile | 2 +- install/environment.yaml => environment.yaml | 0 install/requirements.txt => requirements.txt | 0 install/setup.py => setup.py | 0 src/__init__.py | 0 src/app.py | 14 ++++---------- src/components/__init__.py | 5 +++++ src/utils/__init__.py | 3 +++ 9 files changed, 17 insertions(+), 14 deletions(-) rename install/Dockerfile => Dockerfile (97%) rename install/environment.yaml => environment.yaml (100%) rename install/requirements.txt => requirements.txt (100%) rename install/setup.py => setup.py (100%) create mode 100644 src/__init__.py create mode 100644 src/components/__init__.py create mode 100644 src/utils/__init__.py diff --git a/.gitignore b/.gitignore index dcf0953..b3df525 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,6 @@ +# don't ignore: +!requirements.txt + /src/session/ /src/lammps_bgrid_log.tmp /src/lammps_input.tmp @@ -15,6 +18,4 @@ /malaWeb.egg-info /.idea *.pyc - -# don't ignore: -!requirements.txt \ No newline at end of file +/session/ diff --git a/install/Dockerfile b/Dockerfile similarity index 97% rename from install/Dockerfile rename to Dockerfile index 75b2853..7aa1458 100644 --- a/install/Dockerfile +++ b/Dockerfile @@ -13,7 +13,7 @@ COPY requirements.txt . RUN pip install --no-cache-dir -r requirements.txt # Copy the application code -COPY . . +COPY install . # Install any additional system dependencies (if needed) # RUN apt-get update && apt-get install -y some-package diff --git a/install/environment.yaml b/environment.yaml similarity index 100% rename from install/environment.yaml rename to environment.yaml diff --git a/install/requirements.txt b/requirements.txt similarity index 100% rename from install/requirements.txt rename to requirements.txt diff --git a/install/setup.py b/setup.py similarity index 100% rename from install/setup.py rename to setup.py diff --git a/src/__init__.py b/src/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/app.py b/src/app.py index fe513ea..31db2cc 100644 --- a/src/app.py +++ b/src/app.py @@ -1,23 +1,21 @@ # IMPORTS import base64 import json -import sys from pathlib import Path import dash import dash.exceptions import dash_bootstrap_components as dbc -import pandas from dash.dependencies import Input, Output, State from dash import Dash, dcc, html, Patch from dash.exceptions import PreventUpdate # utils -from src.components import menu, settings, footer, main -from src.utils import utils -from src.utils.exceptions import upload_exception -from src.utils.mala_inference import run_mala_prediction, save_density_to_file, save_dos_to_file +from components import menu, settings, footer, main +from utils import utils +from utils import upload_exception +from utils import run_mala_prediction, save_density_to_file, save_dos_to_file # visualization import pandas as pd @@ -28,13 +26,9 @@ # I/O import ase.io import dash_uploader as du -from flask_caching import Cache from src.utils.utils import get_config -# could be used to refactor callbacks into a seperate file callbacks.py -# from callbacks import get_callbacks - # HOSTING: # local development: while in /src/ run: gunicorn app:server -b :8000 # host for other devices: gunicorn app:server -w 4 -b [host-ip]:8051 diff --git a/src/components/__init__.py b/src/components/__init__.py new file mode 100644 index 0000000..50616e6 --- /dev/null +++ b/src/components/__init__.py @@ -0,0 +1,5 @@ +from .tools import plot_tools +from .footer import oc_bar +from .main import plot, landing +from .menu import oc_sidebar +from .settings import oc_sidebar diff --git a/src/utils/__init__.py b/src/utils/__init__.py new file mode 100644 index 0000000..0a9e3e7 --- /dev/null +++ b/src/utils/__init__.py @@ -0,0 +1,3 @@ +from .utils import get_config, ase_to_df +from .exceptions import upload_exception +from .mala_inference import run_mala_prediction, save_density_to_file, save_dos_to_file From 2dd9901becb589f51a0aa760a7504b942ff93229 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Tue, 25 Jun 2024 00:54:17 +0200 Subject: [PATCH 152/153] fixing imports for previous packaging --- src/app.py | 3 +-- src/components/main.py | 2 +- src/components/menu.py | 2 +- src/utils/mala_inference.py | 2 +- 4 files changed, 4 insertions(+), 5 deletions(-) diff --git a/src/app.py b/src/app.py index 31db2cc..eb6b117 100644 --- a/src/app.py +++ b/src/app.py @@ -16,6 +16,7 @@ from utils import utils from utils import upload_exception from utils import run_mala_prediction, save_density_to_file, save_dos_to_file +from utils import get_config # visualization import pandas as pd @@ -27,8 +28,6 @@ import ase.io import dash_uploader as du -from src.utils.utils import get_config - # HOSTING: # local development: while in /src/ run: gunicorn app:server -b :8000 # host for other devices: gunicorn app:server -w 4 -b [host-ip]:8051 diff --git a/src/components/main.py b/src/components/main.py index 063c877..23482b4 100644 --- a/src/components/main.py +++ b/src/components/main.py @@ -1,7 +1,7 @@ from dash import html, dcc import dash_bootstrap_components as dbc import plotly.graph_objs as go -from src.components.tools import plot_tools +from components import plot_tools # for Plot diff --git a/src/components/menu.py b/src/components/menu.py index c759d22..266d98e 100644 --- a/src/components/menu.py +++ b/src/components/menu.py @@ -6,7 +6,7 @@ import dash_uploader as du import json -from src.utils.utils import get_config +from utils import get_config # CONSTANTS ATOM_LIMIT, MODELS = get_config() diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index ca12a1a..6553248 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -3,7 +3,7 @@ import mala import numpy as np -from src.utils.utils import get_config +from utils import get_config From e1ee19a3e38c5c7973d517fd5eca0f7f5567f181 Mon Sep 17 00:00:00 2001 From: Maximilian Wenger windows Date: Thu, 4 Jul 2024 21:06:56 +0200 Subject: [PATCH 153/153] add test input data --- src/assets/Be16.vasp | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) create mode 100644 src/assets/Be16.vasp diff --git a/src/assets/Be16.vasp b/src/assets/Be16.vasp new file mode 100644 index 0000000..8ad892f --- /dev/null +++ b/src/assets/Be16.vasp @@ -0,0 +1,24 @@ +Be + 1.0000000000000000 + 4.5196517355355939 0.0000000000000000 0.0000000000000000 + -2.2598258677677969 3.9141313942672129 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.1397571217498754 + Be + 16 +Cartesian + 1.7528829725554222 0.3210037448646800 2.6776726423349717 + -0.6229700386715238 1.6360626302166870 0.8922054665747923 + 1.7528829725554222 0.3210037448646800 6.2475512032099090 + -0.6229700386715238 1.6360626302166870 4.4620840274497304 + 0.6229700386715240 2.2780694419982868 2.6776726423349717 + -1.7528829725554222 3.5931283273502936 0.8922054665747923 + 0.6229700386715240 2.2780694419982868 6.2475512032099090 + -1.7528829725554222 3.5931283273502936 4.4620840274497304 + 4.0127088403232190 0.3210037448646800 2.6776726423349717 + 1.6368558290962731 1.6360626302166870 0.8922054665747923 + 4.0127088403232190 0.3210037448646800 6.2475512032099090 + 1.6368558290962731 1.6360626302166870 4.4620840274497304 + 2.8827959064393207 2.2780694419982868 2.6776726423349717 + 0.5069428952123746 3.5931283273502936 0.8922054665747923 + 2.8827959064393207 2.2780694419982868 6.2475512032099090 + 0.5069428952123746 3.5931283273502936 4.4620840274497304

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zT6(Jx*AZrUL%7lZpmvGY#h0{&!JEI4FPH~>YmP^DrUzC?PW@MIga-TdA8PyC|id;lMFvPfO;0Q(}e-k|p~xjSs1F#cbC zvGcX;t$RcHs%p-Bk^G1<`0}5@%^7_8`+OT(pE39{gD>NJ!j79W`11e7N7H##EXv@^ z)#C_*FE>xzoKtXE24DXEd=Um;uCDt+el$B}$ITghxqAL$@a6CQ-an1QGWarsFQdQR z0Nk9xmtkLt!Iv9{n=|3ld>O_m24DW(e;~iJF5H|`aac~}tEq5U248L(-27ML junfLjJ-#&+ZcgK6T{tX*FE=mToE?W{@a37!8ejf@szbN# literal 0 HcmV?d00001 diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index aa60a43..34a383e 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -64,18 +64,18 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, """ if model_and_temp["name"] == "Debug|0": print("Debug-Inf") - + debug_vals = np.load("dense.npy") params = mala.Parameters() ldos_calculator = mala.LDOS(params) ldos_calculator.read_additional_calculation_data( - [atoms_to_predict, [20, 20, 20]] + [atoms_to_predict, [debug_vals.shape[0], debug_vals.shape[1], debug_vals.shape[2]]] ) results = { "band_energy": 123.0, "total_energy": 456.0, # Reshaping for plotting. - "density": np.random.random([20, 20, 20]), + "density": debug_vals, "density_of_states": [0.0, 1.0, 2.0, 3.0, 4.0], "energy_grid": [0.0, 1.0, 2.0, 3.0, 4.0], "fermi_energy": 789.0, @@ -110,6 +110,7 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, results["total_energy"] = ldos_calculator.total_energy else: results["total_energy"] = 0.0 + np.save("dense", results["density"]) return results From ea598770c2302f6965c00b417a315cbccd2de069 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Tue, 11 Jun 2024 22:48:12 +0200 Subject: [PATCH 133/153] make marker size absolute for main trace of scatter --- src/app.py | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/src/app.py b/src/app.py index e94a258..5ab4f89 100644 --- a/src/app.py +++ b/src/app.py @@ -1482,7 +1482,8 @@ def update_plot( z=df["z"], mode='markers', marker=dict( - size=10, + size=df["val"], + sizemin=10, color=df["val"], # set color to an array/list of desired values colorscale='Hot', # choose a colorscale; could also be a custom one: # (https://plotly.com/python/reference/scatter3d/#scatter3d-marker-colorscale) @@ -1506,7 +1507,9 @@ def update_plot( colorbar={"thickness": 10, "title": "", "len": 0.9} ) patched_fig.update_traces( - patch={"marker": {"size": settings["size"], "line": settings["outline"]}} + patch={"marker": { + "sizemin": settings["size"], + "line": settings["outline"]}} ) # adding helper-figure to keep camera-zoom the same, regardless of data(-slicing)-changes @@ -1529,7 +1532,10 @@ def update_plot( z=atoms["z"], mode="markers", marker=dict( - size=10, + # this technique is for some reason not working here to make size absolute, + # while it does work for the main trace for density. Also makes the outline be white + size=[0.0001 for x in range(0, no_of_atoms)], + sizemin=30, color=atom_colors, line=dict(width=1, color="DarkSlateGrey"), ), @@ -1547,7 +1553,7 @@ def update_plot( visibility of atoms """ patched_fig["data"][0]["marker"]["line"] = settings["outline"] - patched_fig["data"][0]["marker"]["size"] = settings["size"] + patched_fig["data"][0]["marker"]["sizemin"] = settings["size"] patched_fig["data"][0]["marker"]["opacity"] = settings["opacity"] for i in [1, 2, 3, 4]: patched_fig["data"][i]["line"]["width"] = settings["cell"] From bb028fb1cdb330cb4500b6942c7d68dce83e6de0 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Tue, 11 Jun 2024 22:58:45 +0200 Subject: [PATCH 134/153] apply absolute size to atoms preview --- src/app.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/app.py b/src/app.py index 5ab4f89..b4abeb5 100644 --- a/src/app.py +++ b/src/app.py @@ -572,13 +572,17 @@ def upload_callback(status): # <------- NEW: du.UploadStatus ) # , html.Td("checkbox") for atom in r_atoms ] - atoms_fig = go.Scatter3d( name="Atoms", x=[atom.x for atom in r_atoms], y=[atom.y for atom in r_atoms], z=[atom.z for atom in r_atoms], mode="markers", + marker=dict( + # make this an ndarray (doesn't work either) + size=[0.0001 for x in range(0, r_atoms.get_number_of_atoms())], + sizemin=30 + ), hovertemplate="X: %{x}

Y: %{y}
Z: %{z}", ) From 2e8cc73a00c323905bd2fff095b665e9b92fef39 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 21 Jun 2024 06:18:24 +0200 Subject: [PATCH 135/153] remove caching; remove draggable slicing --- src/app.py | 39 +++++++++++++++++++++----------------- src/components/settings.py | 4 ++-- src/components/tools.py | 8 ++++---- 3 files changed, 28 insertions(+), 23 deletions(-) diff --git a/src/app.py b/src/app.py index b4abeb5..6c40df6 100644 --- a/src/app.py +++ b/src/app.py @@ -99,16 +99,16 @@ external_stylesheets=[dbc.icons.BOOTSTRAP, dbc.themes.BOOTSTRAP, dbc.icons.BOOTSTRAP], suppress_callback_exceptions=True, ) -cache = Cache(app.server, config={ - 'DEBUG': True, - 'CACHE_TYPE': 'FileSystemCache', - # Note that filesystem cache doesn't work on systems with ephemeral - # filesystems like Heroku. - 'CACHE_DIR': 'cache-directory', - # should be equal to maximum number of users on the app at a single time - # higher numbers will store more data in the filesystem / redis cache - 'CACHE_THRESHOLD': 20 -}) +# cache = Cache(app.server, config={ +# 'DEBUG': True, +# 'CACHE_TYPE': 'FileSystemCache', +# # Note that filesystem cache doesn't work on systems with ephemeral +# # filesystems like Heroku. +# 'CACHE_DIR': 'cache-directory', +# # should be equal to maximum number of users on the app at a single time +# # higher numbers will store more data in the filesystem / redis cache +# 'CACHE_THRESHOLD': 20 +# }) # TODO: sessionbezogenes caching server = app.server app.title = "MALAweb" @@ -186,7 +186,7 @@ def click_reset(click, upload_data): """ if upload_data is not None: session_id = upload_data["ID"] - cache.delete(f"df{session_id}") + #cache.delete(f"df{session_id}") return "landing", None, False, False, None, True @@ -910,7 +910,7 @@ def update_temp_choice(model_choice): return int(temp), True, None, None -@cache.cached() +#@cache.cached() @app.callback( Output("df_store", "data"), Output("unique_df", "data"), @@ -1094,7 +1094,7 @@ def update_dataframes(trig, model_choice, temp_choice, upload): "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } print("df_store: ", df_store.keys()) - cache.set(f'df{session_id}', df_store, timeout=0) + #cache.set(f'df{session_id}', df_store, timeout=0) return df_store, unique_df, False @@ -1425,6 +1425,7 @@ def update_main_content(state, data): State("scatter-plot", "figure"), State("BOUNDARIES_STORE", "data"), State("UP_STORE", "data"), + Input("df_store", "data") ], prevent_initial_call="initial_duplicate", ) @@ -1437,7 +1438,8 @@ def update_plot( stored_cam_settings, fig, boundaries_fig, - upload + upload, + f_data ): """ Updates the scatter-plot @@ -1450,7 +1452,7 @@ def update_plot( session_id = upload["ID"] # DATA - f_data = cache.get(f'df{session_id}') + #f_data = cache.get(f'df{session_id}') # the density-Dataframe that we're updating, taken from df_store (=f_data) if f_data is None: raise PreventUpdate @@ -1618,6 +1620,8 @@ def update_plot( # Data State("cam_store", "data"), State("UP_STORE", "data"), + + State("df_store", "data"), prevent_initial_call=True, ) def slice_plot( @@ -1630,14 +1634,15 @@ def slice_plot( slider_range_cs_z, cs_z_inactive, cam, - upload + upload, + f_data ): """ Updates the scatter-plot according to the tools by filtering the data TODO: Try doing this Clientside for performance improvements """ session_id = upload["ID"] - f_data = cache.get(f'df{session_id}') + #f_data = cache.get(f'df{session_id}') if f_data is None: raise PreventUpdate df = pd.DataFrame(f_data["MALA_DF"]["scatter"]) diff --git a/src/components/settings.py b/src/components/settings.py index 5148c11..42da47d 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -94,8 +94,8 @@ html.H6("Size", id="sz/isosurf-label", style={"fontSize": "0.95em"}), html.Div( dcc.Slider( - 2, - 12, + 6, + 20, 2, value=10, id="particle-size", diff --git a/src/components/tools.py b/src/components/tools.py index 30e286d..5e33a27 100644 --- a/src/components/tools.py +++ b/src/components/tools.py @@ -73,7 +73,7 @@ # step=None, marks=None, pushable=10, # the sheared plane needs a range of values to be able to slice down to approx. 1 layer - updatemode="drag", + #updatemode="drag", ), style={"marginTop": "0.25em"}, ), dbc.Col( @@ -105,7 +105,7 @@ min=0, max=1, marks=None, - updatemode="drag", + #updatemode="drag", ), style={"marginTop": "0.25em"}, ), dbc.Col( @@ -136,7 +136,7 @@ min=0, max=1, marks=None, - updatemode="drag", + #updatemode="drag", ), style={"marginTop": "0.25em"}, ), dbc.Col( @@ -167,7 +167,7 @@ min=0, max=1, marks=None, - updatemode="drag", + #updatemode="drag", ), style={"marginTop": "0.25em"}, ), dbc.Col( From 8802657c6da8f1ac5116062e6894b6f946dc5817 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 21 Jun 2024 08:13:39 +0200 Subject: [PATCH 136/153] Move setups for docker --- requirements.txt | 12 ------------ setup.py | 2 +- src/Dockerfile | 10 ++++++++++ src/app.py | 2 +- 4 files changed, 12 insertions(+), 14 deletions(-) delete mode 100644 requirements.txt create mode 100644 src/Dockerfile diff --git a/requirements.txt b/requirements.txt deleted file mode 100644 index 3870824..0000000 --- a/requirements.txt +++ /dev/null @@ -1,12 +0,0 @@ -ase~=3.22.1 -dash>=2.15.0 -dash_bootstrap_components>=1.4.1 -dash_uploader==0.7.0a1 -numpy~=1.26.2 -pandas~=2.1.3 -plotly>=5.14.0 -setuptools~=68.0.0 -packaging==21.0.0 -orjson>=3.9.15 -dash-extensions>=1.0.7 -gunicorn>=20.1.0 \ No newline at end of file diff --git a/setup.py b/setup.py index 7238b11..b61da89 100644 --- a/setup.py +++ b/setup.py @@ -1,6 +1,6 @@ from setuptools import setup -with open("requirements.txt") as f: +with open("src/requirements.txt") as f: required = f.read().splitlines() setup( diff --git a/src/Dockerfile b/src/Dockerfile new file mode 100644 index 0000000..ccd357f --- /dev/null +++ b/src/Dockerfile @@ -0,0 +1,10 @@ +FROM python:3.11.5 +LABEL authors="mxy" + +# Using Layered approach for the installation of requirements +COPY requirements.txt ./requirements.txt +RUN pip install -r requirements.txt +#Copy files to your container +COPY .. ./ +#Running your APP and doing some PORT Forwarding +CMD gunicorn app:server -b :8000 \ No newline at end of file diff --git a/src/app.py b/src/app.py index 6c40df6..c3634ab 100644 --- a/src/app.py +++ b/src/app.py @@ -1833,4 +1833,4 @@ def open_menu(open_menu_click): # END OF CALLBACKS FOR SIDEBAR if __name__ == "__main__": - app.run_server(debug=True) + app.run_server(debug=False) From 91307479b6ad6bce0c191352be080239ffd1ecfb Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Fri, 21 Jun 2024 08:49:27 +0200 Subject: [PATCH 137/153] back to old debug data; resize atoms --- src/app.py | 14 ++++++++++++-- src/utils/mala_inference.py | 5 ++--- 2 files changed, 14 insertions(+), 5 deletions(-) diff --git a/src/app.py b/src/app.py index c3634ab..9846e87 100644 --- a/src/app.py +++ b/src/app.py @@ -1039,6 +1039,17 @@ def update_dataframes(trig, model_choice, temp_choice, upload): data_sc.z += y_axis[3] * (data0.y / y_axis[2]) data_sc.z += x_axis[3] * (data0.x / x_axis[1]) + # move half a voxel + data_sc.x += 0.25 * x_axis[1] + #data_sc.x += z_axis[1] * (data0.z / z_axis[3]) + + data_sc.y += 0.5 * y_axis[2] + #data_sc.y += z_axis[2] * (data0.z / z_axis[3]) + + data_sc.z += 0.5 * z_axis[3] + #data_sc.z += x_axis[3] * (data0.x / x_axis[1]) + + unique_df = { "x": data_sc.x.unique(), "y": data_sc.y.unique(), @@ -1540,8 +1551,7 @@ def update_plot( marker=dict( # this technique is for some reason not working here to make size absolute, # while it does work for the main trace for density. Also makes the outline be white - size=[0.0001 for x in range(0, no_of_atoms)], - sizemin=30, + size=20, color=atom_colors, line=dict(width=1, color="DarkSlateGrey"), ), diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index 34a383e..02351a7 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -64,18 +64,17 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, """ if model_and_temp["name"] == "Debug|0": print("Debug-Inf") - debug_vals = np.load("dense.npy") params = mala.Parameters() ldos_calculator = mala.LDOS(params) ldos_calculator.read_additional_calculation_data( - [atoms_to_predict, [debug_vals.shape[0], debug_vals.shape[1], debug_vals.shape[2]]] + [atoms_to_predict, [20, 20, 20]] ) results = { "band_energy": 123.0, "total_energy": 456.0, # Reshaping for plotting. - "density": debug_vals, + "density": np.random.random([20, 20, 20]), "density_of_states": [0.0, 1.0, 2.0, 3.0, 4.0], "energy_grid": [0.0, 1.0, 2.0, 3.0, 4.0], "fermi_energy": 789.0, From 91c0af00beb4f4277c5d71199d4e4cb59c5b18da Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 17:32:05 +0200 Subject: [PATCH 138/153] clean up unused parameter session_id; add TODO for problem saving files --- src/utils/mala_inference.py | 24 ++++++++++-------------- 1 file changed, 10 insertions(+), 14 deletions(-) diff --git a/src/utils/mala_inference.py b/src/utils/mala_inference.py index 02351a7..4e0ef53 100644 --- a/src/utils/mala_inference.py +++ b/src/utils/mala_inference.py @@ -2,6 +2,7 @@ import json import time +import ase import mala import numpy as np @@ -9,7 +10,6 @@ MODELS = json.load(open("../src/models/model_list.json")) MODELS = [{'id': model['value'], 'label': model['label'], 'path': model['path']} for model in MODELS] test = [x["path"] for x in MODELS if x['id'] == "Be|298"] -print(test[0]) model_paths = { "Be|298": "Be_model", @@ -20,7 +20,7 @@ } -def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, +def run_mala_prediction(atoms_to_predict, model_and_temp, calc_total_energy=True): """ Perform a MALA prediction for an ase.Atoms object. @@ -34,13 +34,6 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, A dictionary containing the name of the model to use and the temperature at which to run inference on. - # TODO: pass dynamically generated path instead - session_id : string - unique identifier for the session used for storing uploaded and downloadable files. - Needed here for saving .cube at the correct location. - Download component is expecting file with name "inference_data.cube" - Path would be: "../sessions//inference_data.cube" - Returns ------- results : dict @@ -94,7 +87,10 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, ldos_calculator.read_from_array(predicted_ldos) results = { + "atoms": atoms_to_predict.todict(), "band_energy": ldos_calculator.band_energy, + # TODO: write_cube has problems finding the shape of this. Merely using the ndarray before reshape + # doesn't fix # Reshaping for plotting. "density": np.reshape( ldos_calculator.density, ldos_calculator.grid_dimensions @@ -109,17 +105,18 @@ def run_mala_prediction(atoms_to_predict, model_and_temp, session_id, results["total_energy"] = ldos_calculator.total_energy else: results["total_energy"] = 0.0 - np.save("dense", results["density"]) return results -def save_density_to_file(results, file_name): +def save_density_to_file(results, path): """ Save the density of an inference back to file. Function returns nothing, but writes a single file containing the density. Parameters + results: return of run_mala_prediction() + path: path and file-name to store .cube at ---------- results : dict A dictionary that contains: @@ -143,14 +140,13 @@ def save_density_to_file(results, file_name): file_name : string Name of the file in which the density will be saved. """ - print(results.keys()) parameters = mala.Parameters() density_calculator = mala.Density(parameters) density_calculator.voxel = results["voxel"] - #density_calculator.atoms = results["atoms"] + density_calculator.atoms = ase.Atoms.fromdict(results["atoms"]) density_calculator.density = results["density"] density_calculator.grid_dimensions = results["grid_dimensions"] - density_calculator.write_to_cube(file_name) + density_calculator.write_to_cube(path) def save_dos_to_file(results, dos_file_name, energy_grid_file_name): From 5af89d2bccd41b151571d93494c33a6b81b34af7 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 17:40:15 +0200 Subject: [PATCH 139/153] reset standard particle_size in Main-plot; refactor ase.Atoms_to_df conversion to utils.py; tie up some loose ends --- src/app.py | 61 ++++++++++++++-------------------------------- src/utils/utils.py | 21 ++++++++++++++++ 2 files changed, 39 insertions(+), 43 deletions(-) create mode 100644 src/utils/utils.py diff --git a/src/app.py b/src/app.py index 9846e87..b823e53 100644 --- a/src/app.py +++ b/src/app.py @@ -15,6 +15,7 @@ # utils from src.components import menu, settings, footer, main +from src.utils import utils from src.utils.exceptions import upload_exception from src.utils.mala_inference import run_mala_prediction, save_density_to_file, save_dos_to_file @@ -519,7 +520,6 @@ def update_page_state(trig1, state): else: return new_state - # DASH-UPLOADER @du.callback( output=[ @@ -556,6 +556,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus fig.update_layout(templ2["layout"]) boundaries = [] # ASE.reading to check for file-format support, to fill atoms_table, and to fill atoms-preview + try: r_atoms = ase.io.read(status.latest_file) UPDATE_TEXT = "Upload successful" @@ -721,6 +722,7 @@ def upload_callback(status): # <------- NEW: du.UploadStatus except ValueError: r_atoms, UPDATE_TEXT, UP_STORE, table_rows, border_style = upload_exception() except ase.io.formats.UnknownFileTypeError: + print("ASE read error") r_atoms, UPDATE_TEXT, UP_STORE, table_rows, border_style = upload_exception() # = FILE NOT SUPPORTED AS ASE INPUT # (some formats listed in supported-files for ase are output only. This will only be filtered here) @@ -813,13 +815,17 @@ def import_config(contents): Output("data-downloader", "data"), Input("download-data", "n_clicks"), State("UP_STORE", "data"), + State("df_store", "data"), prevent_initial_call=True ) -def download_data(click, up_data): +def download_data(click, up_data, f_data): """ Send Download-prompt of MALA-data. The file was created on Inference, and is stored in the session-folder """ try: + # TODO: fix mala_api-savers not working; for now just dump malaWeb-data + #save_density_to_file(f_data["MALA_DATA"], f"./session/{up_data['ID']}/inference_data.cube") + json.dump(f_data, open(f"./session/{up_data['ID']}/malaWeb-data.json", 'w')) return dcc.send_file(f"./session/{up_data['ID']}/inference_data.cube") except FileNotFoundError: print("File not found") @@ -955,24 +961,16 @@ def update_dataframes(trig, model_choice, temp_choice, upload): # ASE.reading to receive ATOMS-objs, to pass to MALA-inference # no ValueError Exception needed, bc this is done directly on session read_atoms = ase.Atoms.fromdict(upload["ATOMS"]) - session_id = upload["ID"] # (a) GET DATA FROM MALA (/ inference script) mala_data = run_mala_prediction( atoms_to_predict=read_atoms, model_and_temp=model_temp_path, - session_id=session_id, ) - # TODO: clear up with Lenz what the issues here are - # save results to file(s) - # mala_data["density"] was reshaped, leading to this not working currently - # save_density_to_file(mala_data, "density_prediction.cube") - # save_dos_to_file(mala_data, f"session/{session_id}/dos_prediction.npy", f"session/{session_id}/energy_grid_prediction.npy") - - # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid' - # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store below for more info) + # contains 'band_energy', 'total_energy', 'density', 'density_of_states', 'energy_grid', atoms + # mala_data is stored in df_store dict under key 'MALA_DATA'. (See declaration of df_store in return for more info) density = mala_data["density"] coord_arr = np.column_stack( @@ -983,8 +981,6 @@ def update_dataframes(trig, model_choice, temp_choice, upload): coord_arr, columns=["x", "y", "z", "val"] ) # untransformed Dataset - atoms = [[], [], [], [], []] - x_axis = [ mala_data["grid_dimensions"][0], mala_data["voxel"][0][0], @@ -1004,22 +1000,8 @@ def update_dataframes(trig, model_choice, temp_choice, upload): mala_data["voxel"][2][2], ] - # READING ATOMPOSITIONS - for i in range(0, len(read_atoms)): - atoms[0].append(read_atoms[i].symbol) - atoms[1].append(read_atoms[i].charge) - atoms[2].append(read_atoms.get_positions()[i, 0]) - atoms[3].append(read_atoms.get_positions()[i, 1]) - atoms[4].append(read_atoms.get_positions()[i, 2]) - atoms_data = pd.DataFrame( - data={ - "x": atoms[2], - "y": atoms[3], - "z": atoms[4], - "ordinal": atoms[0], - "charge": atoms[1], - } - ) + # Transform Atoms-obj to plottable Dataframe + atoms_df = utils.ase_to_df(read_atoms) # SCALING AND SHEARING SCATTER DF # (b) SCALING to right voxel-size @@ -1040,15 +1022,10 @@ def update_dataframes(trig, model_choice, temp_choice, upload): data_sc.z += x_axis[3] * (data0.x / x_axis[1]) # move half a voxel + # TODO: This is just a bad approximation for repositioning grid to the center of voxels data_sc.x += 0.25 * x_axis[1] - #data_sc.x += z_axis[1] * (data0.z / z_axis[3]) - data_sc.y += 0.5 * y_axis[2] - #data_sc.y += z_axis[2] * (data0.z / z_axis[3]) - data_sc.z += 0.5 * z_axis[3] - #data_sc.z += x_axis[3] * (data0.x / x_axis[1]) - unique_df = { "x": data_sc.x.unique(), @@ -1101,10 +1078,9 @@ def update_dataframes(trig, model_choice, temp_choice, upload): "scatter": data_sc.to_dict("records"), }, "MALA_DATA": mala_data, - "INPUT_DF": atoms_data.to_dict("records"), + "INPUT_DF": atoms_df.to_dict("records"), "SCALE": {"x_axis": x_axis, "y_axis": y_axis, "z_axis": z_axis}, } - print("df_store: ", df_store.keys()) #cache.set(f'df{session_id}', df_store, timeout=0) return df_store, unique_df, False @@ -1499,8 +1475,7 @@ def update_plot( z=df["z"], mode='markers', marker=dict( - size=df["val"], - sizemin=10, + size=10, color=df["val"], # set color to an array/list of desired values colorscale='Hot', # choose a colorscale; could also be a custom one: # (https://plotly.com/python/reference/scatter3d/#scatter3d-marker-colorscale) @@ -1525,7 +1500,7 @@ def update_plot( ) patched_fig.update_traces( patch={"marker": { - "sizemin": settings["size"], + "size": settings["size"], "line": settings["outline"]}} ) @@ -1551,7 +1526,7 @@ def update_plot( marker=dict( # this technique is for some reason not working here to make size absolute, # while it does work for the main trace for density. Also makes the outline be white - size=20, + size=15, color=atom_colors, line=dict(width=1, color="DarkSlateGrey"), ), @@ -1569,7 +1544,7 @@ def update_plot( visibility of atoms """ patched_fig["data"][0]["marker"]["line"] = settings["outline"] - patched_fig["data"][0]["marker"]["sizemin"] = settings["size"] + patched_fig["data"][0]["marker"]["size"] = settings["size"] patched_fig["data"][0]["marker"]["opacity"] = settings["opacity"] for i in [1, 2, 3, 4]: patched_fig["data"][i]["line"]["width"] = settings["cell"] diff --git a/src/utils/utils.py b/src/utils/utils.py new file mode 100644 index 0000000..7f68f8f --- /dev/null +++ b/src/utils/utils.py @@ -0,0 +1,21 @@ +import ase +import pandas as pd + + +def ase_to_df(atoms_object: ase.atoms) -> pd.DataFrame: + atoms = [[], [], [], [], []] + for i in range(0, len(atoms_object)): + atoms[0].append(atoms_object[i].symbol) + atoms[1].append(atoms_object[i].charge) + atoms[2].append(atoms_object.get_positions()[i, 0]) + atoms[3].append(atoms_object.get_positions()[i, 1]) + atoms[4].append(atoms_object.get_positions()[i, 2]) + return pd.DataFrame( + data={ + "x": atoms[2], + "y": atoms[3], + "z": atoms[4], + "ordinal": atoms[0], + "charge": atoms[1], + } + ) \ No newline at end of file From cd093ca400ed03f00065321a8cf2bd52eaa2401d Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 17:43:00 +0200 Subject: [PATCH 140/153] fix wrong download path --- src/app.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/app.py b/src/app.py index b823e53..5b3d251 100644 --- a/src/app.py +++ b/src/app.py @@ -826,7 +826,7 @@ def download_data(click, up_data, f_data): # TODO: fix mala_api-savers not working; for now just dump malaWeb-data #save_density_to_file(f_data["MALA_DATA"], f"./session/{up_data['ID']}/inference_data.cube") json.dump(f_data, open(f"./session/{up_data['ID']}/malaWeb-data.json", 'w')) - return dcc.send_file(f"./session/{up_data['ID']}/inference_data.cube") + return dcc.send_file(f"./session/{up_data['ID']}/inference_data.json") except FileNotFoundError: print("File not found") raise PreventUpdate From d099371c2e6def10d061fd5eb266d123d0f8813d Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 17:43:15 +0200 Subject: [PATCH 141/153] fix wrong download path2 --- src/app.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/app.py b/src/app.py index 5b3d251..c1188d8 100644 --- a/src/app.py +++ b/src/app.py @@ -826,7 +826,7 @@ def download_data(click, up_data, f_data): # TODO: fix mala_api-savers not working; for now just dump malaWeb-data #save_density_to_file(f_data["MALA_DATA"], f"./session/{up_data['ID']}/inference_data.cube") json.dump(f_data, open(f"./session/{up_data['ID']}/malaWeb-data.json", 'w')) - return dcc.send_file(f"./session/{up_data['ID']}/inference_data.json") + return dcc.send_file(f"./session/{up_data['ID']}/malaWeb-data.json") except FileNotFoundError: print("File not found") raise PreventUpdate From bc37019b32f4cfb52135ff74578b1e37b2834223 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 20:13:48 +0200 Subject: [PATCH 142/153] fix version in setup.py --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index b61da89..dee77b5 100644 --- a/setup.py +++ b/setup.py @@ -5,7 +5,7 @@ setup( name="malaWeb", - version="0.1", + version="0.3", install_requires=required, packages=[], url="https://github.com/mala-project/malaWeb/tree/main", From 40b45892ba41a7457601c134d067d087012a0eb3 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 20:14:16 +0200 Subject: [PATCH 143/153] fix branch in setup.py --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index dee77b5..ea458a0 100644 --- a/setup.py +++ b/setup.py @@ -8,7 +8,7 @@ version="0.3", install_requires=required, packages=[], - url="https://github.com/mala-project/malaWeb/tree/main", + url="https://github.com/mala-project/malaWeb/tree/dev", license="", author="Maximilian Wenger", author_email="wengmax@proton.me", From 331a81ec2bd9c9d61457342749c78278581c46a1 Mon Sep 17 00:00:00 2001 From: HTWKmwenger Date: Sun, 23 Jun 2024 20:15:53 +0200 Subject: [PATCH 144/153] remove old debug data; remove unused clientside_callbacks.js --- src/assets/clientside_callbacks.js | 54 ----------------------------- src/dense.npy | Bin 560000 -> 0 bytes 2 files changed, 54 deletions(-) delete mode 100644 src/assets/clientside_callbacks.js delete mode 100644 src/dense.npy diff --git a/src/assets/clientside_callbacks.js b/src/assets/clientside_callbacks.js deleted file mode 100644 index 1e8d1f0..0000000 --- a/src/assets/clientside_callbacks.js +++ /dev/null @@ -1,54 +0,0 @@ -window.dash_clientside = Object.assign({}, window.dash_clientside, { - clientside: { - slider_x_func: function (slider_val, data) { - let low = slider_val[0]; - let high = slider_val[1]; - x_array = []; - y_array = []; - z_array = []; - val_array = []; - - filtered_data = data.filter(d => d["x"] < low) - console.log(filtered_data) - filtered_data.forEach((arr)=>{x_array.push(arr["x"])}); - - filtered_data.forEach((arr)=>{y_array.push(arr["y"])}); - filtered_data.forEach((arr)=>{z_array.push(arr["z"])}); - filtered_data.forEach((arr)=>{val_array.push(arr["val"])}); - - return { - 'data': [{ - x: x_array, - y: y_array, - z: z_array, - mode: "markers", - type: 'scatter3d', - marker: [{ - color: val_array, - coloraxis: 'coloraxis', - symbol: 'circle' - }] - }], - 'layout': {'coloraxis': {'colorbar': {'title': {'text': 'color'}}, - 'colorscale': [[0.0, '#0d0887'], - [0.1111111111111111, - '#46039f'], [0.2222222222222222, - '#7201a8'], [0.3333333333333333, - '#9c179e'], [0.4444444444444444, - '#bd3786'], [0.5555555555555556, - '#d8576b'], [0.6666666666666666, - '#ed7953'], [0.7777777777777778, - '#fb9f3a'], [0.8888888888888888, - '#fdca26'], - [1.0, '#f0f921']]}, - 'legend': {'tracegroupgap': 0}, - 'margin': {'t': 60}, - 'scene': {'domain': {'x': [0.0, 1.0], 'y': [0.0, 1.0]}, - 'xaxis': {'title': {'text': 'x'}}, - 'yaxis': {'title': {'text': 'y'}}, - 'zaxis': {'title': {'text': 'z'}}}, - 'template': '...'} - } - } - } -}); diff --git a/src/dense.npy b/src/dense.npy deleted file mode 100644 index f682448685fe9ab2ea2c825818c0850e8d8f571a..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 560000 zcmeEv3s_Cv^FI-lN;kJ8sfZ*=rIK!v3Q6cDxuo23OF~kVLWz(HAxVgo6bZ>KxfX>& zMbeEFk|g|RPUiRKe2aMNmGeKI$1~5~XYaL}nKiR!tlhd`tdX9}Zn4Ydxz2wbeqz`W$uDWHNt|dF< zd7M+fbgda8WR0O3JV)<|^}KZe-{Ww9w(4fR_USuxpPr-l zs2!!slLpu>e8&{OW3Zv%7JfJLR)4PB@ORMPMeq4??9SW)e>b(?RKB3SkKg!8`om4zuM9GceUp%Vf=m7oqX2S?|-b$*A+WH59C*D zkzG*e;B>8c&HQX-n{+Ks?IB-Hr>1L(NNv>e&`Z}cPMWbH2>QSMqaphbLcboRAC&eM zo{P{p`+V}Gbgj+pMOJ1tU{@pMlq(tSZ?4^mdNvE->O2DI+iORJ+VxM@vfRH*2KCZ) zPQUV7KcEsr*Y`%o!67|-xi%XyPO8?tWScR|S7RoAj8j$N1JHPoT z*J(O)8|<&tZ;8_LjrDJm*QLG&TQ-0^$EcVuMEQpJESjx5K3z*^Lb3FnALxf!e_(fF 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"value" is the value passed to the inference script. Ranges are to be surrounded by [] -# PX--Graph Object Theme + # Scene-templates for PX-Objects (our 2 plots (1=main, 2=cell-preview)) templ1 = dict(layout=go.Layout( scene={ 'xaxis': {'showbackground': False, @@ -46,7 +46,6 @@ }, paper_bgcolor='#f8f9fa', )) - templ2 = dict(layout=go.Layout( scene={ 'xaxis': {'showbackground': False, @@ -61,35 +60,7 @@ paper_bgcolor='#fff', )) -default_scatter_marker = dict(marker=dict( - size=12, - opacity=1, - line=dict(width=1, color='DarkSlateGrey')), -) - -plot_layout = { - 'title': 'Plot', - 'height': '75vh', - 'width': '80vw', - -} -orientation_style = { - 'title': 'x-y-z', - 'height': '3em', - 'width': '3em', - 'background': '#f8f9fa', - 'position': 'fixed', - 'margin-top': '75vh', - 'margin-right': '0.5vw' -} - -removeHoverLines = go.layout.Scene( - xaxis=go.layout.scene.XAxis(spikethickness=0), - yaxis=go.layout.scene.YAxis(spikethickness=0), - zaxis=go.layout.scene.ZAxis(spikethickness=0), - ) - -# Graph-Object Scene + # Scene-Template for Graph-Object (orientation) orient_template = { 'xaxis': { 'showgrid': False, @@ -124,11 +95,23 @@ }, 'bgcolor': '#f8f9fa', } -''' - 'height': '8vh', - 'width': '8.33vw', - -''' + + + # Properties for our plots +plot_layout = { + 'title': 'Plot', + 'height': '75vh', + 'width': '80vw', +} +orientation_style = { + 'title': 'x-y-z', + 'height': '3em', + 'width': '3em', + 'background': '#f8f9fa', + 'position': 'fixed', + 'margin-top': '75vh', + 'margin-right': '0.5vw' +} dos_plot_layout = { 'height': '400px', @@ -136,8 +119,21 @@ 'background': '#f8f9fa', } -# TODO: IDEA: ability to en-/disable individual Atoms (that are in the uploaded file) and let MALA recalculate -# -> helps see each Atoms' impact in the grid + # helper for removing unnecessary visuals on cell preview +removeHoverLines = go.layout.Scene( + xaxis=go.layout.scene.XAxis(spikethickness=0), + yaxis=go.layout.scene.YAxis(spikethickness=0), + zaxis=go.layout.scene.ZAxis(spikethickness=0), + ) + + # shortcut for redefining +default_scatter_marker = dict(marker=dict( + size=12, + opacity=1, + line=dict(width=1, color='DarkSlateGrey')), +) + + print("_________________________________________________________________________________________") @@ -148,18 +144,17 @@ server = app.server app.title = 'MALAweb' -# configure upload folder + # Config of upload folder du.configure_upload(app, r"./src/upload", http_request_handler=None) # for publicly hosting this app, add http_request_handler=True and implement as in: # https://github.com/np-8/dash-uploader/blob/dev/docs/dash-uploader.md -# just needed for styling of some headings +# helper for styling of some headings indent = ' ' -# ------------------------------- -# Figs - # Default fig for the main plot - gets overwritten on initial plot update, after that it gets patched on update + # Figs +# Default fig for the main plot - gets overwritten on initial plot update, after that it gets patched on update def_fig = go.Figure(go.Scatter3d(x=[1], y=[1], z=[1], showlegend=False)) def_fig.update_scenes(xaxis_visible=False, yaxis_visible=False, zaxis_visible=False, xaxis_showgrid=False, yaxis_showgrid=False, zaxis_showgrid=False) From b740956970ae31d61dfeb728f61bce2aeb54d983 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 31 Oct 2023 03:57:18 +0100 Subject: [PATCH 063/153] introducing components for readability of app.py --- src/app.py | 425 +----------------- src/assets/{ => images}/inference-popup.png | Bin src/assets/{ => images}/webapp-overview.png | Bin src/components/footer.py | 31 ++ src/components/main.py | 210 +++++++++ src/components/misc.py | 0 src/components/settings.py | 39 ++ src/components/upload.py | 145 ++++++ src/{assets => utils}/mala_inference.py | 2 +- .../models/Be.pbe-n-rrkjus_psl.1.0.0.UPF | 0 src/{assets => utils}/models/Be_model.zip | Bin src/{assets => utils}/models/model_list.json | 0 12 files changed, 447 insertions(+), 405 deletions(-) rename src/assets/{ => images}/inference-popup.png (100%) rename src/assets/{ => images}/webapp-overview.png (100%) create mode 100644 src/components/footer.py create mode 100644 src/components/main.py create mode 100644 src/components/misc.py create mode 100644 src/components/settings.py create mode 100644 src/components/upload.py rename src/{assets => utils}/mala_inference.py (97%) rename src/{assets => utils}/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF (100%) rename src/{assets => utils}/models/Be_model.zip (100%) rename src/{assets => utils}/models/model_list.json (100%) diff --git a/src/app.py b/src/app.py index 0bf3ed0..fda73c2 100644 --- a/src/app.py +++ b/src/app.py @@ -2,7 +2,6 @@ import json import pathlib -from assets.mala_inference import run_mala_prediction import dash import dash_bootstrap_components as dbc @@ -10,6 +9,10 @@ from dash import dcc, html, Patch from dash.exceptions import PreventUpdate +# utils +from src.components import upload, settings, footer, main +from src.utils.mala_inference import run_mala_prediction + # visualization import pandas as pd import numpy as np @@ -28,7 +31,7 @@ # TODO: implement patching so that figures are updated, nor recreated # as in: https://dash.plotly.com/partial-properties -models = json.load(open("./src/assets/models/model_list.json")) +models = json.load(open("./src/utils/models/model_list.json")) # "label" is the label visible in the apps dropdown ; "value" is the value passed to the inference script. Ranges are to be surrounded by [] @@ -60,64 +63,7 @@ paper_bgcolor='#fff', )) - # Scene-Template for Graph-Object (orientation) -orient_template = { - 'xaxis': { - 'showgrid': False, - 'showbackground': False, - 'linecolor': 'red', - 'linewidth': 0, - 'ticks': 'inside', - 'showticklabels': False, - 'visible': False, - 'title': 'x', - }, - 'yaxis': { - 'showgrid': False, - 'showbackground': False, - 'linecolor': 'green', - 'linewidth': 0, - 'ticks': '', - 'showticklabels': False, - 'visible': False, - 'title': 'y' - }, - 'zaxis': { - 'showgrid': False, - 'showbackground': False, - 'linecolor': 'blue', - 'linewidth': 0, - 'ticks': '', - 'showticklabels': False, - 'visible': False, - 'title': 'z' - }, - 'bgcolor': '#f8f9fa', -} - - - # Properties for our plots -plot_layout = { - 'title': 'Plot', - 'height': '75vh', - 'width': '80vw', -} -orientation_style = { - 'title': 'x-y-z', - 'height': '3em', - 'width': '3em', - 'background': '#f8f9fa', - 'position': 'fixed', - 'margin-top': '75vh', - 'margin-right': '0.5vw' -} - -dos_plot_layout = { - 'height': '400px', - 'width': '800px', - 'background': '#f8f9fa', -} # helper for removing unnecessary visuals on cell preview removeHoverLines = go.layout.Scene( @@ -126,7 +72,7 @@ zaxis=go.layout.scene.ZAxis(spikethickness=0), ) - # shortcut for redefining + # shortcut for default marker-settings default_scatter_marker = dict(marker=dict( size=12, opacity=1, @@ -139,6 +85,9 @@ print("_________________________________________________________________________________________") print("STARTING UP...") +''' + +''' app = dash.Dash(__name__, external_stylesheets=[dbc.icons.BOOTSTRAP, dbc.themes.BOOTSTRAP], suppress_callback_exceptions=True) server = app.server @@ -150,233 +99,29 @@ # https://github.com/np-8/dash-uploader/blob/dev/docs/dash-uploader.md -# helper for styling of some headings -indent = ' ' - - # Figs -# Default fig for the main plot - gets overwritten on initial plot update, after that it gets patched on update -def_fig = go.Figure(go.Scatter3d(x=[1], y=[1], z=[1], showlegend=False)) -def_fig.update_scenes(xaxis_visible=False, yaxis_visible=False, zaxis_visible=False, xaxis_showgrid=False, - yaxis_showgrid=False, zaxis_showgrid=False) - -orient_fig = go.Figure() -orient_fig.update_scenes(orient_template) -orient_fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), title=dict(text="test")) -orient_fig.add_trace( - go.Scatter3d(x=[0, 1], y=[0, 0], z=[0, 0], marker={'color': 'red', 'size': 0}, line={'width': 6}, showlegend=False, - hoverinfo='skip')) -orient_fig.add_trace(go.Scatter3d(x=[0, 0], y=[0, 1], z=[0, 0], marker={'color': 'green', 'size': 0}, line={'width': 6}, - showlegend=False, hoverinfo='skip')) -orient_fig.add_trace( - go.Scatter3d(x=[0, 0], y=[0, 0], z=[0, 1], marker={'color': 'blue', 'size': 0}, line={'width': 6}, showlegend=False, - hoverinfo='skip')) - -orient_plot = dcc.Graph(id="orientation", responsive=True, figure=orient_fig, style=orientation_style, - config={'displayModeBar': False, 'displaylogo': False}) - -# ------------------------------------ -# Tables - # Energy table -row1 = html.Tr([html.Td("Band energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], - style={"font-weight": "bold"}) -row2 = html.Tr([html.Td(0, id="bandEn", style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) -row3 = html.Tr([html.Td('Total energy', style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], - style={"font-weight": "bold"}) -row4 = html.Tr([html.Td(0, id="totalEn", style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) -row5 = html.Tr([html.Td("Fermi energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], - style={"font-weight": "bold"}) -row6 = html.Tr( - [html.Td("placeholder", id='fermiEn', style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) -table_body = [html.Tbody([row1, row2, row3, row4, row5, row6])] - -table = dbc.Table(table_body, bordered=True, striped=True, style={'padding': 0, 'margin': 0}) - - # List of ASE-atoms table -table_header = [html.Thead(html.Tr([html.Th("ID"), html.Th("X"), html.Th("Y"), html.Th("Z")]), )] # , html.Th("Use to run MALA") -table_body = [html.Tbody([], id="atoms_list")] -atoms_table = dbc.Table(table_header + table_body, bordered=True) -# ----------------- -# Left SIDEBAR content -menu = html.Div([ - # Logo Section - html.Div([ - html.Img(src='./assets/logos/mala_vertical.png', className="logo"), - html.Br(), - html.Div(children=''' - Framework for machine learning materials properties from first-principles data. - ''', style={'text-align': 'center'}), - ], className="logo"), - - html.Hr(style={'margin-bottom': '2rem', 'margin-top': '1rem', 'width': '5rem'}), - - dbc.Card(html.H6(children='File-Upload', style={'margin': '5px'}, id="open-upload", n_clicks=0), - style={"text-align": "center"}), - - dbc.Collapse( - dbc.Card(dbc.CardBody( # Upload Section - html.Div([ - - html.Div(children=''' - Upload atom-positions via file! - ''', style={'text-align': 'center', 'font-size': '0.85em'}), - - html.Div(children=''' - Supported files - ''', id="supported-files", - style={'text-align': 'center', 'font-size': '0.6em', 'text-decoration': 'underline'}), - - html.Br(), - - dbc.Popover( - dbc.PopoverBody( - "ASE supports the following file-formats: " + str(ase.io.formats.ioformats.keys())[11:-2]), - style={'font-size': "0.6em"}, - target="supported-files", - trigger="legacy", - ), - - # dash-uploader component (not vanilla) - du.Upload(id="upload-data", text="Drag & Drop or Click to select"), - # Can't manage to extract list of ASE-supported extensions from these IOFormats in: - # print(ase.io.formats.ioformats), - # -> TODO property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons for web-hosting) - - html.Div("Awaiting upload..", id='output-upload-state', - style={'margin': '2px', "font-size": "0.85em", 'textAlign': 'center'}), - - html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem', 'width': '5rem'}), - - dbc.Button("Edit", id="edit-input", color="success", - style={"line-height": "0.85em", 'height': 'min-content', 'width': '100%', - 'font-size': '0.85em'}), - - dbc.Button("Reset", id="reset-data", color="danger", - style={"line-height": "0.85em", 'height': 'min-content', 'width': '100%', - 'font-size': '0.85em'}) - - ], className="upload-section" - ), - )), - id="collapse-upload", - is_open=True, - ), - - dbc.Modal([ - dbc.ModalHeader(dbc.ModalTitle("Your Upload")), - dbc.ModalBody([ - html.H6("The uploaded File contained the following atoms positions: "), - html.Br(), - - - dbc.Card(html.H6(children=[dbc.Row([dbc.Col(width=1), dbc.Col('List of Atoms', width=10), dbc.Col("⌄", width=1, id="open-atom-list-arrow")])], style={'margin': '5px'}, id="open-atom-list", n_clicks=0), - style={"text-align": "center"}), - dbc.Collapse( - dbc.Card(dbc.CardBody( # Upload Section - [ - atoms_table, - #html.P("Tick all the Atoms you want to use to send to MALA (Default: All checked).\nSee below for a pre-render of the chosen Atom-positions:"), - ] - - )), - id="collapse-atom-list", - style={"max-height": "30rem"}, - is_open=False, - ), - - dcc.Graph(id="atoms-preview"), - - html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem'}), - - html.P("Choose the model that MALA should use for calculations"), - dbc.Row([ - dbc.Col(dcc.Dropdown(id="model-choice", options=models, value=None, placeholder="-", optionHeight=45, style={"font-size": "0.95em"}), width=9), - dbc.Col(dbc.Input(id="model-temp", disabled=True, type="number", min=0, max=10, step=1), width=2), - dbc.Col(html.P("K", style={"margin-top": "0.5rem"}), width=1) - ], className="g-1"), - html.Br(), - - dbc.Alert(id="atom-limit-warning", - children="The amount of Atoms you want to display exceeds our threshold (" + str( - ATOM_LIMIT) + ") for short render times. Be aware that continuing with the uploaded data may negatively impact waiting times.", - color="warning"), - # only to be displayed if ATOM_LIMIT is exceeded (maybe as an alert window too) - - - ]), - dbc.ModalFooter( - dbc.Button(id="run-mala", style={'width': 'min-content'}, disabled=True, children=[ - dbc.Stack([ - html.Div(dbc.Spinner( - dcc.Store(id="df_store"), size="sm", color="success" # Spinner awaits change here - ), style={'width': '40px'}), - html.Div("Run MALA"), - html.Div(style={'width': '40px'}) - ], direction="horizontal" - ) - ], color="success", outline=True), style={'justify-content': 'center'}) - ], id="upload-modal", size="lg", is_open=False), - - - -], className="sidebar") - -# Right SIDEBAR (default) content -r_content = html.Div([ - html.H5("Settings"), - dbc.Card(dbc.CardBody( - [ - html.H6("Camera", style={"font-size": "0.95em"}), - dbc.ButtonGroup( - [ - dbc.Button('Def.', id='default-cam', n_clicks=0, style={"font-size": "0.85em"}), - dbc.Button('X-Y', id='x-y-cam', n_clicks=0, style={"font-size": "0.85em"}), - dbc.Button('X-Z', id='x-z-cam', n_clicks=0, style={"font-size": "0.85em"}), - dbc.Button('Y-Z', id='y-z-cam', n_clicks=0, style={"font-size": "0.85em"}) - ], vertical=True, size="sm", - ), - html.Hr(), - dbc.Checkbox(label='Outline', value=True, id='sc-outline', - style={'text-align': 'left', "font-size": "0.85em"}), - dbc.Checkbox(label='Atoms', value=True, id='sc-atoms', style={'text-align': 'left', "font-size": "0.85em"}), - dbc.Checkbox(label='Cell', value=True, id='cell-boundaries', style={'text-align': 'left', "font-size": "0.85em"}), - html.Hr(), - html.H6("", id="sz/isosurf-label", style={"font-size": "0.95em"}), - html.Div(dcc.Slider(4, 16, 2, value=10, id='sc-size', vertical=True, verticalHeight=150), - style={'margin-left': '1.2em'}), - html.Hr(), - - html.H6("Opacity", id="opac-label", style={"font-size": "0.95em"}), - dbc.Input(type="number", min=0.1, max=1, step=0.1, id="sc-opac", placeholder="0.1 - 1", - style={"width": "7em", 'margin-left': '1.5rem'}, size="sm"), +# ----------------- +# Left SIDEBAR content +menu = upload.sidebar - ] - ))], style={'text-align': 'center'}) +# Right SIDEBAR (default) content +r_content = settings.sidebar # Bottom BAR content -bot_content = dbc.Container([ - - dbc.Row([ - - dbc.Col(dbc.Card(dbc.CardBody(table)), width='auto'), - dbc.Col(dbc.Card(dbc.CardBody([ - html.H6('Density of State', style={'font-size': '0.85em', 'font-weight': 'bold'}), - dcc.Graph(id="dos-plot", style={'width': '20vh', 'height': '10vh'}, config={'displaylogo': False}) - ])), width='auto', align='center'), - - ], style={'height': 'min-content', 'padding': 0}, justify='center') - -]) +bot_content = footer.bar +mc0_landing = main.landing # -------------------------- # Filling offcanvasses with respective content +# TODO: put canvases in components too + # Left SIDEBAR side_l = html.Div([ dbc.Offcanvas(menu, id="offcanvas-l", is_open=True, scrollable=True, backdrop=False, @@ -435,135 +180,7 @@ # --------------------------------- # Plots for the created Figures -main_plot = [ - - dcc.Store(id="cam_store"), - - dbc.Card(dbc.CardBody( - [ - dbc.Row([ - dcc.Graph(id="orientation", responsive=True, figure=orient_fig, style=orientation_style, - config={'displayModeBar': False, 'displaylogo': False, 'showAxisDragHandles': True}), - - dcc.Graph(id="scatter-plot", responsive=True, figure=def_fig, style=plot_layout, - config={'displaylogo': False}), - ]), - - # Tools - dbc.Row([ - html.Hr(), - dbc.Button(html.P("Tools", style={"line-height": "0.65em", "font-size": "0.65em"}), - id="open-sc-tools", style={"width": "5em", "height": "1.2em"}, n_clicks=0) - ], justify="center", style={"text-align": "center"}), - - dbc.Row( - dbc.Collapse( - dbc.Card(dbc.CardBody( - [ - dbc.Row([ - # Buttons - dbc.Col( - dbc.ButtonGroup( - [ - dbc.Button('X', id='sc-active-x', active=False, outline=True, - color="danger", n_clicks=0), - dbc.Button('Y', id='sc-active-y', active=False, outline=True, - color="success", n_clicks=0), - dbc.Button('Z', id='sc-active-z', active=False, outline=True, - color="primary", n_clicks=0), - dbc.Button("Density", id='active-dense', active=False, outline=True, - color="dark", n_clicks=0) - ], - vertical=True, - ), width=1), - - # Sliders - dbc.Col([ - # TODO: Triggers need work - # TODO: rangesliders are only optimized with the example cell used in current models. Differently sheared planes will mess things up, as will cells with bigger datasets (minimum slice will grow/shrink) - dbc.Row([ - dbc.Col(dcc.RangeSlider(id='range-slider-cs-x', - disabled=True, - min=0, - max=1, - #step=None, - marks=None, - pushable=10, # the sheared plane needs a range of values to be able to slice down to approx. 1 layer - updatemode='drag')), - dbc.Col(html.Img(id="reset-cs-x", src="/assets/x.svg", n_clicks=0, - style={'width': '1.25em'}), width=1) - ], style={"margin-top": "7px"}), # X-Axis - dbc.Tooltip(id="x-lower-bound", target="range-slider-cs-x", trigger="hover focus", placement="left"), - dbc.Tooltip(id="x-higher-bound", target="range-slider-cs-x", trigger="hover focus", placement="right"), - - - dbc.Row([ - dbc.Col(dcc.RangeSlider( - id='range-slider-cs-y', - disabled=True, - pushable=0, - min=0, max=1, - marks=None, - updatemode='drag')), - dbc.Col(html.Img(id="reset-cs-y", src="/assets/x.svg", n_clicks=0, - style={'width': '1.25em'}), width=1) - ]), # Y-Axis - dbc.Tooltip(id="y-lower-bound", target="range-slider-cs-y", trigger="hover focus", placement="left"), - dbc.Tooltip(id="y-higher-bound", target="range-slider-cs-y", trigger="hover focus", placement="right"), - - dbc.Row([ - dbc.Col(dcc.RangeSlider( - id='range-slider-cs-z', - disabled=True, - pushable=0, - min=0, max=1, - marks=None, - updatemode='drag')), - dbc.Col(html.Img(id="reset-cs-z", src="/assets/x.svg", n_clicks=0, - style={'width': '1.25em'}), width=1) - - ]), # Z-Axis - dbc.Tooltip(id="z-lower-bound", target="range-slider-cs-z", trigger="hover focus", placement="left"), - dbc.Tooltip(id="z-higher-bound", target="range-slider-cs-z", trigger="hover focus", placement="right"), - - dbc.Row([ - - dbc.Col(dcc.RangeSlider( - id='range-slider-dense', - disabled=True, - pushable=True, - min=0, max=1, - marks=None, - updatemode='drag')), - dbc.Col(html.Img(id="reset-dense", src="/assets/x.svg", n_clicks=0, - style={'width': '1.25em', 'position': 'float'}), - width=1), - - ]), # Density - dbc.Tooltip(id="dense-lower-bound", target="range-slider-dense", trigger="hover focus", placement="left"), - dbc.Tooltip(id="dense-higher-bound", target="range-slider-dense", trigger="hover focus", placement="right"), - ], width=11), - ]), - ] - )), - id="sc-tools-collapse", - is_open=False), style={'margin-top': '1em'} - ) - ] - ), style={'background-color': 'rgba(248, 249, 250, 1)', 'width': 'min-content', - 'align-content': 'center', 'margin-top': '1.5rem'}), - -] - -# ---------------- -# landing-cell for mc0 -mc0_landing = html.Div([ - html.Div([html.H1([indent.join('Welcome')], className='greetings'), - html.H1([indent.join('To')], className='greetings'), - html.Img(src="./assets/logos/crop_mala_horizontal_white.png", style={'width': '30%', 'display': 'block', 'margin-left': 'auto', 'margin-right': 'auto'}) - ]), - -], style={'width': 'content-min', 'margin-top': '20vh'}) +main_plot = main.plot skel_layout = [dbc.Row([ dbc.Col( @@ -1620,10 +1237,10 @@ def slicePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, sl @app.callback( Output("orientation", "figure"), Input("cam_store", "data"), + State("orientation", "figure"), prevent_initial_call=True ) -def updateOrientation(saved_cam): - fig_upd = orient_fig +def updateOrientation(saved_cam, fig_upd): fig_upd.update_layout(scene_camera={'up': {'x': 0, 'y': 0, 'z': 1}, 'center': {'x': 0, 'y': 0, 'z': 0}, 'eye': saved_cam['eye']}, clickmode="none", dragmode=False) return fig_upd diff --git a/src/assets/inference-popup.png b/src/assets/images/inference-popup.png similarity index 100% rename from src/assets/inference-popup.png rename to src/assets/images/inference-popup.png diff --git a/src/assets/webapp-overview.png b/src/assets/images/webapp-overview.png similarity index 100% rename from src/assets/webapp-overview.png rename to src/assets/images/webapp-overview.png diff --git a/src/components/footer.py b/src/components/footer.py new file mode 100644 index 0000000..354a8d2 --- /dev/null +++ b/src/components/footer.py @@ -0,0 +1,31 @@ +from dash import html, dcc +import dash_bootstrap_components as dbc + + +# TABLES + # Energy table +row1 = html.Tr([html.Td("Band energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], + style={"font-weight": "bold"}) +row2 = html.Tr([html.Td(0, id="bandEn", style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) +row3 = html.Tr([html.Td('Total energy', style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], + style={"font-weight": "bold"}) +row4 = html.Tr([html.Td(0, id="totalEn", style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) +row5 = html.Tr([html.Td("Fermi energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], + style={"font-weight": "bold"}) +row6 = html.Tr( + [html.Td("placeholder", id='fermiEn', style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) +table_body = [html.Tbody([row1, row2, row3, row4, row5, row6])] + +table = dbc.Table(table_body, bordered=True, striped=True, style={'padding': 0, 'margin': 0}) + + +bar = dbc.Container([ + dbc.Row([ + dbc.Col(dbc.Card(dbc.CardBody(table)), width='auto'), + dbc.Col(dbc.Card(dbc.CardBody([ + html.H6('Density of State', style={'font-size': '0.85em', 'font-weight': 'bold'}), + dcc.Graph(id="dos-plot", style={'width': '20vh', 'height': '10vh', 'background': '#f8f9fa'}, config={'displaylogo': False}) + ])), width='auto', align='center'), + ], style={'height': 'min-content', 'padding': 0}, justify='center') + +]) \ No newline at end of file diff --git a/src/components/main.py b/src/components/main.py new file mode 100644 index 0000000..c0995db --- /dev/null +++ b/src/components/main.py @@ -0,0 +1,210 @@ +from dash import html, dcc +import dash_bootstrap_components as dbc +import plotly.graph_objs as go + +# for Plot + # Templates + # Scene-Template for Graph-Object (orientation) +orient_template = { + 'xaxis': { + 'showgrid': False, + 'showbackground': False, + 'linecolor': 'red', + 'linewidth': 0, + 'ticks': 'inside', + 'showticklabels': False, + 'visible': False, + 'title': 'x', + + }, + 'yaxis': { + 'showgrid': False, + 'showbackground': False, + 'linecolor': 'green', + 'linewidth': 0, + 'ticks': '', + 'showticklabels': False, + 'visible': False, + 'title': 'y' + }, + 'zaxis': { + 'showgrid': False, + 'showbackground': False, + 'linecolor': 'blue', + 'linewidth': 0, + 'ticks': '', + 'showticklabels': False, + 'visible': False, + 'title': 'z' + }, + 'bgcolor': '#f8f9fa', +} + + # Properties for Plot layout +plot_layout = { + 'title': 'Plot', + 'height': '75vh', + 'width': '80vw', +} +orientation_style = { + 'title': 'x-y-z', + 'height': '3em', + 'width': '3em', + 'background': '#f8f9fa', + 'position': 'fixed', + 'margin-top': '75vh', + 'margin-right': '0.5vw' +} + + # Figs as prep for Plot +# Default fig for the main plot - gets overwritten on initial plot update, after that it gets patched on update +def_fig = go.Figure(go.Scatter3d(x=[1], y=[1], z=[1], showlegend=False)) +def_fig.update_scenes(xaxis_visible=False, yaxis_visible=False, zaxis_visible=False, xaxis_showgrid=False, + yaxis_showgrid=False, zaxis_showgrid=False) +orient_fig = go.Figure() +orient_fig.update_scenes(orient_template) +orient_fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), title=dict(text="test")) +orient_fig.add_trace( + go.Scatter3d(x=[0, 1], y=[0, 0], z=[0, 0], marker={'color': 'red', 'size': 0}, line={'width': 6}, showlegend=False, + hoverinfo='skip')) +orient_fig.add_trace(go.Scatter3d(x=[0, 0], y=[0, 1], z=[0, 0], marker={'color': 'green', 'size': 0}, line={'width': 6}, + showlegend=False, hoverinfo='skip')) +orient_fig.add_trace( + go.Scatter3d(x=[0, 0], y=[0, 0], z=[0, 1], marker={'color': 'blue', 'size': 0}, line={'width': 6}, showlegend=False, + hoverinfo='skip')) + +orient_plot = dcc.Graph(id="orientation", responsive=True, figure=orient_fig, style=orientation_style, + config={'displayModeBar': False, 'displaylogo': False}) + + + # The actual Plot +plot = [ + + dcc.Store(id="cam_store"), + + dbc.Card(dbc.CardBody( + [ + dbc.Row([ + dcc.Graph(id="orientation", responsive=True, figure=orient_fig, style=orientation_style, + config={'displayModeBar': False, 'displaylogo': False, 'showAxisDragHandles': True}), + + dcc.Graph(id="scatter-plot", responsive=True, figure=def_fig, style=plot_layout, + config={'displaylogo': False}), + ]), + + # Tools + dbc.Row([ + html.Hr(), + dbc.Button(html.P("Tools", style={"line-height": "0.65em", "font-size": "0.65em"}), + id="open-sc-tools", style={"width": "5em", "height": "1.2em"}, n_clicks=0) + ], justify="center", style={"text-align": "center"}), + + dbc.Row( + dbc.Collapse( + dbc.Card(dbc.CardBody( + [ + dbc.Row([ + # Buttons + dbc.Col( + dbc.ButtonGroup( + [ + dbc.Button('X', id='sc-active-x', active=False, outline=True, + color="danger", n_clicks=0), + dbc.Button('Y', id='sc-active-y', active=False, outline=True, + color="success", n_clicks=0), + dbc.Button('Z', id='sc-active-z', active=False, outline=True, + color="primary", n_clicks=0), + dbc.Button("Density", id='active-dense', active=False, outline=True, + color="dark", n_clicks=0) + ], + vertical=True, + ), width=1), + + # Sliders + dbc.Col([ + # TODO: Triggers need work + # TODO: rangesliders are only optimized with the example cell used in current models. Differently sheared planes will mess things up, as will cells with bigger datasets (minimum slice will grow/shrink) + dbc.Row([ + dbc.Col(dcc.RangeSlider(id='range-slider-cs-x', + disabled=True, + min=0, + max=1, + #step=None, + marks=None, + pushable=10, # the sheared plane needs a range of values to be able to slice down to approx. 1 layer + updatemode='drag')), + dbc.Col(html.Img(id="reset-cs-x", src="/assets/x.svg", n_clicks=0, + style={'width': '1.25em'}), width=1) + ], style={"margin-top": "7px"}), # X-Axis + dbc.Tooltip(id="x-lower-bound", target="range-slider-cs-x", trigger="hover focus", placement="left"), + dbc.Tooltip(id="x-higher-bound", target="range-slider-cs-x", trigger="hover focus", placement="right"), + + + dbc.Row([ + dbc.Col(dcc.RangeSlider( + id='range-slider-cs-y', + disabled=True, + pushable=0, + min=0, max=1, + marks=None, + updatemode='drag')), + dbc.Col(html.Img(id="reset-cs-y", src="/assets/x.svg", n_clicks=0, + style={'width': '1.25em'}), width=1) + ]), # Y-Axis + dbc.Tooltip(id="y-lower-bound", target="range-slider-cs-y", trigger="hover focus", placement="left"), + dbc.Tooltip(id="y-higher-bound", target="range-slider-cs-y", trigger="hover focus", placement="right"), + + dbc.Row([ + dbc.Col(dcc.RangeSlider( + id='range-slider-cs-z', + disabled=True, + pushable=0, + min=0, max=1, + marks=None, + updatemode='drag')), + dbc.Col(html.Img(id="reset-cs-z", src="/assets/x.svg", n_clicks=0, + style={'width': '1.25em'}), width=1) + + ]), # Z-Axis + dbc.Tooltip(id="z-lower-bound", target="range-slider-cs-z", trigger="hover focus", placement="left"), + dbc.Tooltip(id="z-higher-bound", target="range-slider-cs-z", trigger="hover focus", placement="right"), + + dbc.Row([ + + dbc.Col(dcc.RangeSlider( + id='range-slider-dense', + disabled=True, + pushable=True, + min=0, max=1, + marks=None, + updatemode='drag')), + dbc.Col(html.Img(id="reset-dense", src="/assets/x.svg", n_clicks=0, + style={'width': '1.25em', 'position': 'float'}), + width=1), + + ]), # Density + dbc.Tooltip(id="dense-lower-bound", target="range-slider-dense", trigger="hover focus", placement="left"), + dbc.Tooltip(id="dense-higher-bound", target="range-slider-dense", trigger="hover focus", placement="right"), + ], width=11), + ]), + ] + )), + id="sc-tools-collapse", + is_open=False), style={'margin-top': '1em'} + ) + ] + ), style={'background-color': 'rgba(248, 249, 250, 1)', 'width': 'min-content', + 'align-content': 'center', 'margin-top': '1.5rem'}), + +] + + + # Landing-cell +landing = html.Div([ + html.Div([html.H1([' '.join('Welcome')], className='greetings'), + html.H1([' '.join('To')], className='greetings'), + html.Img(src="./assets/logos/crop_mala_horizontal_white.png", style={'width': '30%', 'display': 'block', 'margin-left': 'auto', 'margin-right': 'auto'}) + ]), + +], style={'width': 'content-min', 'margin-top': '20vh'}) + diff --git a/src/components/misc.py b/src/components/misc.py new file mode 100644 index 0000000..e69de29 diff --git a/src/components/settings.py b/src/components/settings.py new file mode 100644 index 0000000..880debe --- /dev/null +++ b/src/components/settings.py @@ -0,0 +1,39 @@ +from dash import html, dcc +import dash_bootstrap_components as dbc + +sidebar = html.Div( + [ + html.H5("Settings"), + dbc.Card(dbc.CardBody( + [ + + html.H6("Camera", style={"font-size": "0.95em"}), + dbc.ButtonGroup( + [ + dbc.Button('Def.', id='default-cam', n_clicks=0, style={"font-size": "0.85em"}), + dbc.Button('X-Y', id='x-y-cam', n_clicks=0, style={"font-size": "0.85em"}), + dbc.Button('X-Z', id='x-z-cam', n_clicks=0, style={"font-size": "0.85em"}), + dbc.Button('Y-Z', id='y-z-cam', n_clicks=0, style={"font-size": "0.85em"}) + ], vertical=True, size="sm", + ), + html.Hr(), + + dbc.Checkbox(label='Outline', value=True, id='sc-outline', + style={'text-align': 'left', "font-size": "0.85em"}), + dbc.Checkbox(label='Atoms', value=True, id='sc-atoms', style={'text-align': 'left', "font-size": "0.85em"}), + dbc.Checkbox(label='Cell', value=True, id='cell-boundaries', style={'text-align': 'left', "font-size": "0.85em"}), + + html.Hr(), + + html.H6("", id="sz/isosurf-label", style={"font-size": "0.95em"}), + html.Div(dcc.Slider(4, 16, 2, value=10, id='sc-size', vertical=True, verticalHeight=150), + style={'margin-left': '1.2em'}), + + html.Hr(), + + html.H6("Opacity", id="opac-label", style={"font-size": "0.95em"}), + dbc.Input(type="number", min=0.1, max=1, step=0.1, id="sc-opac", placeholder="0.1 - 1", + style={"width": "7em", 'margin-left': '1.5rem'}, size="sm"), + + ] + ))], style={'text-align': 'center'}) \ No newline at end of file diff --git a/src/components/upload.py b/src/components/upload.py new file mode 100644 index 0000000..b22a62b --- /dev/null +++ b/src/components/upload.py @@ -0,0 +1,145 @@ +import json + +from dash import html, dcc +import dash_bootstrap_components as dbc +# I/O +import ase.io +import dash_uploader as du + +models = json.load(open("./src/utils/models/model_list.json")) + +# CONSTANTS +ATOM_LIMIT = 200 + + +# Tables + + # List of ASE-atoms table +table_header = [html.Thead(html.Tr([html.Th("ID"), html.Th("X"), html.Th("Y"), html.Th("Z")]), )] # , html.Th("Use to run MALA") +table_body = [html.Tbody([], id="atoms_list")] +atoms_table = dbc.Table(table_header + table_body, bordered=True) + + + #Sidebar +sidebar = html.Div([ + # Logo Section + html.Div([ + html.Img(src='./assets/logos/mala_vertical.png', className="logo"), + html.Br(), + html.Div(children=''' + Framework for machine learning materials properties from first-principles data. + ''', style={'text-align': 'center'}), + ], className="logo"), + + html.Hr(style={'margin-bottom': '2rem', 'margin-top': '1rem', 'width': '5rem'}), + + dbc.Card(html.H6(children='File-Upload', style={'margin': '5px'}, id="open-upload", n_clicks=0), + style={"text-align": "center"}), + + dbc.Collapse( + dbc.Card(dbc.CardBody( # Upload Section + html.Div([ + + html.Div(children=''' + Upload atom-positions via file! + ''', style={'text-align': 'center', 'font-size': '0.85em'}), + + html.Div(children=''' + Supported files + ''', id="supported-files", + style={'text-align': 'center', 'font-size': '0.6em', 'text-decoration': 'underline'}), + + html.Br(), + + dbc.Popover( + dbc.PopoverBody( + "ASE supports the following file-formats: " + str(ase.io.formats.ioformats.keys())[11:-2]), + style={'font-size': "0.6em"}, + target="supported-files", + trigger="legacy", + ), + + # dash-uploader component (not vanilla) + du.Upload(id="upload-data", text="Drag & Drop or Click to select"), + # Can't manage to extract list of ASE-supported extensions from these IOFormats in: + # print(ase.io.formats.ioformats), + # -> TODO property "fileformat" could be used in du.Upload() to restrict uploadable extensions (safety-reasons for web-hosting) + + html.Div("Awaiting upload..", id='output-upload-state', + style={'margin': '2px', "font-size": "0.85em", 'textAlign': 'center'}), + + html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem', 'width': '5rem'}), + + dbc.Button("Edit", id="edit-input", color="success", + style={"line-height": "0.85em", 'height': 'min-content', 'width': '100%', + 'font-size': '0.85em'}), + + dbc.Button("Reset", id="reset-data", color="danger", + style={"line-height": "0.85em", 'height': 'min-content', 'width': '100%', + 'font-size': '0.85em'}) + + ], className="upload-section" + ), + )), + id="collapse-upload", + is_open=True, + ), + + dbc.Modal([ + dbc.ModalHeader(dbc.ModalTitle("Your Upload")), + dbc.ModalBody([ + html.H6("The uploaded File contained the following atoms positions: "), + html.Br(), + + + dbc.Card(html.H6(children=[dbc.Row([dbc.Col(width=1), dbc.Col('List of Atoms', width=10), dbc.Col("⌄", width=1, id="open-atom-list-arrow")])], style={'margin': '5px'}, id="open-atom-list", n_clicks=0), + style={"text-align": "center"}), + dbc.Collapse( + dbc.Card(dbc.CardBody( # Upload Section + [ + atoms_table, + #html.P("Tick all the Atoms you want to use to send to MALA (Default: All checked).\nSee below for a pre-render of the chosen Atom-positions:"), + ] + + )), + id="collapse-atom-list", + style={"max-height": "30rem"}, + is_open=False, + ), + + dcc.Graph(id="atoms-preview"), + + html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem'}), + + html.P("Choose the model that MALA should use for calculations"), + dbc.Row([ + dbc.Col(dcc.Dropdown(id="model-choice", options=models, value=None, placeholder="-", optionHeight=45, style={"font-size": "0.95em"}), width=9), + dbc.Col(dbc.Input(id="model-temp", disabled=True, type="number", min=0, max=10, step=1), width=2), + dbc.Col(html.P("K", style={"margin-top": "0.5rem"}), width=1) + ], className="g-1"), + html.Br(), + + dbc.Alert(id="atom-limit-warning", + children="The amount of Atoms you want to display exceeds our threshold (" + str( + ATOM_LIMIT) + ") for short render times. Be aware that continuing with the uploaded data may negatively impact waiting times.", + color="warning"), + # only to be displayed if ATOM_LIMIT is exceeded (maybe as an alert window too) + + + ]), + dbc.ModalFooter( + dbc.Button(id="run-mala", style={'width': 'min-content'}, disabled=True, children=[ + dbc.Stack([ + html.Div(dbc.Spinner( + dcc.Store(id="df_store"), size="sm", color="success" # Spinner awaits change here + ), style={'width': '40px'}), + html.Div("Run MALA"), + html.Div(style={'width': '40px'}) + ], direction="horizontal" + ) + ], color="success", outline=True), style={'justify-content': 'center'}) + ], id="upload-modal", size="lg", is_open=False), + + + +], className="sidebar") \ No newline at end of file diff --git a/src/assets/mala_inference.py b/src/utils/mala_inference.py similarity index 97% rename from src/assets/mala_inference.py rename to src/utils/mala_inference.py index 60874d3..77751f1 100644 --- a/src/assets/mala_inference.py +++ b/src/utils/mala_inference.py @@ -71,7 +71,7 @@ def run_mala_prediction(atoms_to_predict, model_and_temp): return results else: parameters, network, data_handler, predictor = mala.Predictor.load_run( - model_paths[model_and_temp["name"]], path="./models") + model_paths[model_and_temp["name"]], path="models") predicted_ldos = predictor.predict_for_atoms(atoms_to_predict) ldos_calculator: mala.LDOS diff --git a/src/assets/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF b/src/utils/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF similarity index 100% rename from src/assets/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF rename to src/utils/models/Be.pbe-n-rrkjus_psl.1.0.0.UPF diff --git a/src/assets/models/Be_model.zip b/src/utils/models/Be_model.zip similarity index 100% rename from src/assets/models/Be_model.zip rename to src/utils/models/Be_model.zip diff --git a/src/assets/models/model_list.json b/src/utils/models/model_list.json similarity index 100% rename from src/assets/models/model_list.json rename to src/utils/models/model_list.json From 8cd60d989f854f721424dcb6bc8e6b38a639fd9c Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 31 Oct 2023 15:06:28 +0100 Subject: [PATCH 064/153] comments and fiddling with orientation-plot updates --- src/app.py | 31 ++++++++++++++++--------------- src/components/footer.py | 3 +++ src/components/main.py | 13 +++++++++++-- src/components/misc.py | 6 ++++++ src/components/settings.py | 4 ++++ src/components/upload.py | 8 ++++++-- 6 files changed, 46 insertions(+), 19 deletions(-) diff --git a/src/app.py b/src/app.py index fda73c2..c7ecb09 100644 --- a/src/app.py +++ b/src/app.py @@ -112,10 +112,7 @@ # Right SIDEBAR (default) content r_content = settings.sidebar -# Bottom BAR content -bot_content = footer.bar -mc0_landing = main.landing # -------------------------- # Filling offcanvasses with respective content @@ -144,7 +141,7 @@ ]) # Bottom BAR -bot = html.Div([dbc.Offcanvas(bot_content, id="offcanvas-bot", is_open=False, +bot = html.Div([dbc.Offcanvas(footer.bar, id="offcanvas-bot", is_open=False, style={'height': 'min-content', 'width': 'max-content', 'border-radius': '5px', 'background-color': 'rgba(248, 249, 250, 1)', 'left': '0', @@ -180,7 +177,6 @@ # --------------------------------- # Plots for the created Figures -main_plot = main.plot skel_layout = [dbc.Row([ dbc.Col( @@ -193,7 +189,7 @@ ], id="l0", width='auto'), - dbc.Col(mc0_landing, id="mc0", width='auto'), + dbc.Col(main.landing, id="mc0", width='auto'), dbc.Col( [ @@ -211,11 +207,12 @@ p_layout_landing = dbc.Container([ dcc.Store(id="page_state", data="landing"), # determines what is rendered as main content (among other things?) dcc.Store(id="UP_STORE"), # Info on uploaded file (path, ...) - dcc.Store(id="BOUNDARIES_STORE"), - #dcc.Store(id="choice_store", data="scatter"), # unused right now (for multiple vis-options) + dcc.Store(id="BOUNDARIES_STORE"), # Saving data for cell-beoundaries dcc.Store(id="sc_settings"), # parameters of the righthand sidebar, used to update plot html.Div(skel_layout, id="content-layout") ], fluid=True, style={'height': '100vh', 'width': '100vw', 'background-color': '#023B59'}) + + app.layout = p_layout_landing @@ -1016,10 +1013,10 @@ def update_slider_bound_indicators_density(value, disabled, data, trigger): prevent_initial_call=True) def updateMC0(state, data): if data is None or state == "landing": - return mc0_landing + return main.landing elif state == "plotting": - return main_plot + return main.plot ''' @@ -1233,16 +1230,20 @@ def slicePlot(slider_range, dense_inactive, slider_range_cs_x, cs_x_inactive, sl return patched_fig -# TODO this can be optimized (link womewhere) + + @app.callback( Output("orientation", "figure"), Input("cam_store", "data"), - State("orientation", "figure"), prevent_initial_call=True ) -def updateOrientation(saved_cam, fig_upd): - fig_upd.update_layout(scene_camera={'up': {'x': 0, 'y': 0, 'z': 1}, 'center': {'x': 0, 'y': 0, 'z': 0}, - 'eye': saved_cam['eye']}, clickmode="none", dragmode=False) +def updateOrientation(saved): + eye = saved['eye'] + # TODO make zoom-level static + + # Patching is definetly slower here! Tested! + fig_upd = main.orient_fig + fig_upd.update_scenes(camera={'eye': eye}) return fig_upd # TODO this can be optimized by patching diff --git a/src/components/footer.py b/src/components/footer.py index 354a8d2..01b3632 100644 --- a/src/components/footer.py +++ b/src/components/footer.py @@ -1,6 +1,9 @@ from dash import html, dcc import dash_bootstrap_components as dbc +''' +Everything to do with the bottom-side off-canvas, displaying a table of Energies and DoS-Plot +''' # TABLES # Energy table diff --git a/src/components/main.py b/src/components/main.py index c0995db..1b81d65 100644 --- a/src/components/main.py +++ b/src/components/main.py @@ -61,9 +61,10 @@ def_fig = go.Figure(go.Scatter3d(x=[1], y=[1], z=[1], showlegend=False)) def_fig.update_scenes(xaxis_visible=False, yaxis_visible=False, zaxis_visible=False, xaxis_showgrid=False, yaxis_showgrid=False, zaxis_showgrid=False) + orient_fig = go.Figure() orient_fig.update_scenes(orient_template) -orient_fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), title=dict(text="test")) +orient_fig.update_layout(margin=dict(l=0, r=0, b=0, t=0), title=dict(text="test"), clickmode="none", dragmode=False) orient_fig.add_trace( go.Scatter3d(x=[0, 1], y=[0, 0], z=[0, 0], marker={'color': 'red', 'size': 0}, line={'width': 6}, showlegend=False, hoverinfo='skip')) @@ -73,11 +74,19 @@ go.Scatter3d(x=[0, 0], y=[0, 0], z=[0, 1], marker={'color': 'blue', 'size': 0}, line={'width': 6}, showlegend=False, hoverinfo='skip')) + + # Orientational Plots +''' +Default Plot for orientation +(could be integrated into the "main-card" at some point) +''' orient_plot = dcc.Graph(id="orientation", responsive=True, figure=orient_fig, style=orientation_style, config={'displayModeBar': False, 'displaylogo': False}) - # The actual Plot +''' +STORE Variable & Card for the main plot +''' plot = [ dcc.Store(id="cam_store"), diff --git a/src/components/misc.py b/src/components/misc.py index e69de29..012a7fa 100644 --- a/src/components/misc.py +++ b/src/components/misc.py @@ -0,0 +1,6 @@ + + +''' +Misc like buttons for opening off-canvasses +''' + diff --git a/src/components/settings.py b/src/components/settings.py index 880debe..4c64ce0 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -1,6 +1,10 @@ from dash import html, dcc import dash_bootstrap_components as dbc +''' +Structure/Layout of the Settings sidebar +''' + sidebar = html.Div( [ html.H5("Settings"), diff --git a/src/components/upload.py b/src/components/upload.py index b22a62b..334c945 100644 --- a/src/components/upload.py +++ b/src/components/upload.py @@ -1,13 +1,17 @@ -import json - from dash import html, dcc import dash_bootstrap_components as dbc # I/O import ase.io import dash_uploader as du +import json models = json.load(open("./src/utils/models/model_list.json")) +''' +Structure/Layout of the Upload-sidebar +''' +# TODO add upload popup? + # CONSTANTS ATOM_LIMIT = 200 From 73c295df8cd879e15d8849e7e7fd7d4c7bcb2bb3 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 31 Oct 2023 19:59:13 +0100 Subject: [PATCH 065/153] extracted buttons to their respective components --- src/app.py | 92 +++--------------------- src/components/footer.py | 49 +++++++++++-- src/components/main.py | 13 +--- src/components/misc.py | 6 -- src/components/settings.py | 22 +++++- src/components/upload.py | 144 +++++++++++++++++++++---------------- 6 files changed, 162 insertions(+), 164 deletions(-) delete mode 100644 src/components/misc.py diff --git a/src/app.py b/src/app.py index c7ecb09..8d7f78c 100644 --- a/src/app.py +++ b/src/app.py @@ -101,90 +101,19 @@ - - - - -# ----------------- -# Left SIDEBAR content -menu = upload.sidebar - -# Right SIDEBAR (default) content -r_content = settings.sidebar - - - -# -------------------------- -# Filling offcanvasses with respective content - -# TODO: put canvases in components too - -# Left SIDEBAR -side_l = html.Div([ - dbc.Offcanvas(menu, id="offcanvas-l", is_open=True, scrollable=True, backdrop=False, - style={'width': '12rem', 'margin-top': '3rem', 'left': '0', 'border-top-right-radius': '5px', - 'border-bottom-right-radius': '5px', - 'height': 'min-content', - 'box-shadow': 'rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px', - } - ) -]) - -# Right SIDEBAR -side_r = html.Div([ - dbc.Offcanvas(r_content, id="offcanvas-r-sc", is_open=False, - style={'width': '9rem', 'height': 'min-content', - 'margin-top': '3em', - 'margin-right': '0', 'border-top-left-radius': '5px', 'border-bottom-left-radius': '5px', - 'box-shadow': 'rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px', }, - scrollable=True, backdrop=False, placement='end'), -]) - -# Bottom BAR -bot = html.Div([dbc.Offcanvas(footer.bar, id="offcanvas-bot", is_open=False, - style={'height': 'min-content', 'width': 'max-content', 'border-radius': '5px', - 'background-color': 'rgba(248, 249, 250, 1)', - 'left': '0', - 'right': '0', - 'margin': 'auto', - 'bottom': '0.5em', - 'box-shadow': 'rgba(0, 0, 0, 0.3) 0px 0px 16px -8px', - 'padding': -30 - }, - scrollable=True, backdrop=False, placement='bottom')]) - -# button to open bottom bar -bot_button = html.Div(dbc.Offcanvas([ - - dbc.Row( - dbc.Col(dbc.Button(html.P("Energy / Density of State", - style={"line-height": "0.65em", "font-size": "0.65em"}), - id="open-bot", style={ - "width": "10em", - "height": "1.2em", - "position": "absolute", - "left": "50%", - "-webkit-transform": "translateX(-50%)", - "transform": "translateX(-50%)", - 'bottom': '0.5em' - }, n_clicks=0), width=1) - , ) - -], id="open-bot-canv", style={'height': 'min-content', - 'background-color': 'rgba(0, 0, 0, 0)', 'border': '0'}, - is_open=False, scrollable=True, backdrop=False, close_button=False, placement='bottom') -) - # --------------------------------- # Plots for the created Figures skel_layout = [dbc.Row([ dbc.Col( [ - side_l, - dbc.Button(">", id="open-offcanvas-l", n_clicks=0, - style={'margin-top': '40vh', 'position': 'absolute', 'left': '0'}), - bot_button, bot + # Upload Sidebar Off-Canvas + upload.oc_sidebar, + upload.button, + + # Bottom-Bar Off-Canvas + footer.oc_bar, + footer.button # it doesn't matter where offcanvasses are placed here - only their "placement"-prop matters ], id="l0", width='auto'), @@ -193,9 +122,8 @@ dbc.Col( [ - side_r, - dbc.Button("<", id="open-settings", n_clicks=0, - style={'visibility': 'hidden', 'margin-top': '40vh', 'position': 'absolute', 'right': '0'}), + settings.oc_sidebar, + settings.button ], id="r0", width='auto') @@ -1342,7 +1270,7 @@ def toggle_settings_button(state): # toggle canvas @app.callback( # sidebar_l canvas Output("offcanvas-l", "is_open"), - Input("open-offcanvas-l", "n_clicks"), + Input("open-upload-oc", "n_clicks"), [State("offcanvas-l", "is_open")], prevent_initial_call=True ) diff --git a/src/components/footer.py b/src/components/footer.py index 01b3632..75a21e5 100644 --- a/src/components/footer.py +++ b/src/components/footer.py @@ -4,9 +4,32 @@ ''' Everything to do with the bottom-side off-canvas, displaying a table of Energies and DoS-Plot ''' +''' +Button for opening Footer / Bottom bar +''' +button = html.Div(dbc.Offcanvas([ + + dbc.Row( + dbc.Col(dbc.Button(html.P("Energy / Density of State", + style={"line-height": "0.65em", "font-size": "0.65em"}), + id="open-bot", style={ + "width": "10em", + "height": "1.2em", + "position": "absolute", + "left": "50%", + "-webkit-transform": "translateX(-50%)", + "transform": "translateX(-50%)", + 'bottom': '0.5em' + }, n_clicks=0), width=1)) + +], id="open-bot-canv", style={'height': 'min-content', + 'background-color': 'rgba(0, 0, 0, 0)', 'border': '0'}, + is_open=False, scrollable=True, backdrop=False, close_button=False, placement='bottom') +) -# TABLES - # Energy table +''' +Energy Table +''' row1 = html.Tr([html.Td("Band energy", style={'text-align': 'center', 'padding': 3, 'font-size': '0.85em'})], style={"font-weight": "bold"}) row2 = html.Tr([html.Td(0, id="bandEn", style={'text-align': 'right', 'padding': 5, 'font-size': '0.85em'})]) @@ -21,7 +44,9 @@ table = dbc.Table(table_body, bordered=True, striped=True, style={'padding': 0, 'margin': 0}) - +''' +Structuring bottom bar content +''' bar = dbc.Container([ dbc.Row([ dbc.Col(dbc.Card(dbc.CardBody(table)), width='auto'), @@ -31,4 +56,20 @@ ])), width='auto', align='center'), ], style={'height': 'min-content', 'padding': 0}, justify='center') -]) \ No newline at end of file +]) + + +''' +Inserting bottom bar content into Off-Canvas +''' +oc_bar = html.Div([dbc.Offcanvas(bar, id="offcanvas-bot", is_open=False, + style={'height': 'min-content', 'width': 'max-content', 'border-radius': '5px', + 'background-color': 'rgba(248, 249, 250, 1)', + 'left': '0', + 'right': '0', + 'margin': 'auto', + 'bottom': '0.5em', + 'box-shadow': 'rgba(0, 0, 0, 0.3) 0px 0px 16px -8px', + 'padding': -30 + }, + scrollable=True, backdrop=False, placement='bottom')]) \ No newline at end of file diff --git a/src/components/main.py b/src/components/main.py index 1b81d65..02136dd 100644 --- a/src/components/main.py +++ b/src/components/main.py @@ -75,20 +75,11 @@ hoverinfo='skip')) - # Orientational Plots -''' -Default Plot for orientation -(could be integrated into the "main-card" at some point) -''' -orient_plot = dcc.Graph(id="orientation", responsive=True, figure=orient_fig, style=orientation_style, - config={'displayModeBar': False, 'displaylogo': False}) - # The actual Plot ''' STORE Variable & Card for the main plot ''' plot = [ - dcc.Store(id="cam_store"), dbc.Card(dbc.CardBody( @@ -208,7 +199,9 @@ ] - # Landing-cell +''' +Content for landing-page +''' landing = html.Div([ html.Div([html.H1([' '.join('Welcome')], className='greetings'), html.H1([' '.join('To')], className='greetings'), diff --git a/src/components/misc.py b/src/components/misc.py deleted file mode 100644 index 012a7fa..0000000 --- a/src/components/misc.py +++ /dev/null @@ -1,6 +0,0 @@ - - -''' -Misc like buttons for opening off-canvasses -''' - diff --git a/src/components/settings.py b/src/components/settings.py index 4c64ce0..b104c29 100644 --- a/src/components/settings.py +++ b/src/components/settings.py @@ -2,9 +2,14 @@ import dash_bootstrap_components as dbc ''' -Structure/Layout of the Settings sidebar +Button for opening settings sidebar ''' +button = dbc.Button("<", id="open-settings", style={'visibility': 'hidden', 'margin-top': '40vh', + 'position': 'absolute', 'right': '0'}) +''' +Structure/Layout of the Settings sidebar +''' sidebar = html.Div( [ html.H5("Settings"), @@ -40,4 +45,17 @@ style={"width": "7em", 'margin-left': '1.5rem'}, size="sm"), ] - ))], style={'text-align': 'center'}) \ No newline at end of file + ))], style={'text-align': 'center'}) + + +''' +Inserting sidebar into Off-Canvas +''' +oc_sidebar = html.Div([ + dbc.Offcanvas(sidebar, id="offcanvas-r-sc", is_open=False, + style={'width': '9rem', 'height': 'min-content', + 'margin-top': '3em', + 'margin-right': '0', 'border-top-left-radius': '5px', 'border-bottom-left-radius': '5px', + 'box-shadow': 'rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px', }, + scrollable=True, backdrop=False, placement='end'), +]) \ No newline at end of file diff --git a/src/components/upload.py b/src/components/upload.py index 334c945..75a9ec9 100644 --- a/src/components/upload.py +++ b/src/components/upload.py @@ -7,24 +7,87 @@ models = json.load(open("./src/utils/models/model_list.json")) +# CONSTANTS +ATOM_LIMIT = 200 + ''' -Structure/Layout of the Upload-sidebar +Button for opening Upload Sidebar ''' -# TODO add upload popup? -# CONSTANTS -ATOM_LIMIT = 200 +button = dbc.Button(">", id="open-upload-oc", n_clicks=0, style={'margin-top': '40vh', 'position': 'absolute', 'left': '0'}) -# Tables - # List of ASE-atoms table +''' +Structure of Table showing uploaded atoms +''' +# List of ASE-atoms table table_header = [html.Thead(html.Tr([html.Th("ID"), html.Th("X"), html.Th("Y"), html.Th("Z")]), )] # , html.Th("Use to run MALA") table_body = [html.Tbody([], id="atoms_list")] atoms_table = dbc.Table(table_header + table_body, bordered=True) +''' +Popup-Modal on accepted file-upload +(called in sidebar below) +''' +upload_modal = dbc.Modal([ + dbc.ModalHeader(dbc.ModalTitle("Your Upload")), + dbc.ModalBody([ + html.H6("The uploaded File contained the following atoms positions: "), + html.Br(), + + + dbc.Card(html.H6(children=[dbc.Row([dbc.Col(width=1), dbc.Col('List of Atoms', width=10), dbc.Col("⌄", width=1, id="open-atom-list-arrow")])], style={'margin': '5px'}, id="open-atom-list", n_clicks=0), + style={"text-align": "center"}), + dbc.Collapse( + dbc.Card(dbc.CardBody( # Upload Section + [ + atoms_table, + #html.P("Tick all the Atoms you want to use to send to MALA (Default: All checked).\nSee below for a pre-render of the chosen Atom-positions:"), + ] + + )), + id="collapse-atom-list", + style={"max-height": "30rem"}, + is_open=False, + ), - #Sidebar + dcc.Graph(id="atoms-preview"), + + html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem'}), + + html.P("Choose the model that MALA should use for calculations"), + dbc.Row([ + dbc.Col(dcc.Dropdown(id="model-choice", options=models, value=None, placeholder="-", optionHeight=45, style={"font-size": "0.95em"}), width=9), + dbc.Col(dbc.Input(id="model-temp", disabled=True, type="number", min=0, max=10, step=1), width=2), + dbc.Col(html.P("K", style={"margin-top": "0.5rem"}), width=1) + ], className="g-1"), + html.Br(), + + dbc.Alert(id="atom-limit-warning", + children="The amount of Atoms you want to display exceeds our threshold (" + str( + ATOM_LIMIT) + ") for short render times. Be aware that continuing with the uploaded data may negatively impact waiting times.", + color="warning"), + # only to be displayed if ATOM_LIMIT is exceeded (maybe as an alert window too) + + + ]), + dbc.ModalFooter( + dbc.Button(id="run-mala", style={'width': 'min-content'}, disabled=True, children=[ + dbc.Stack([ + html.Div(dbc.Spinner( + dcc.Store(id="df_store"), size="sm", color="success" # Spinner awaits change here + ), style={'width': '40px'}), + html.Div("Run MALA"), + html.Div(style={'width': '40px'}) + ], direction="horizontal" + ) + ], color="success", outline=True), style={'justify-content': 'center'}) + ], id="upload-modal", size="lg", is_open=False) + +''' +Structure/Layout of the Upload-sidebar +''' sidebar = html.Div([ # Logo Section html.Div([ @@ -89,61 +152,22 @@ is_open=True, ), - dbc.Modal([ - dbc.ModalHeader(dbc.ModalTitle("Your Upload")), - dbc.ModalBody([ - html.H6("The uploaded File contained the following atoms positions: "), - html.Br(), - - - dbc.Card(html.H6(children=[dbc.Row([dbc.Col(width=1), dbc.Col('List of Atoms', width=10), dbc.Col("⌄", width=1, id="open-atom-list-arrow")])], style={'margin': '5px'}, id="open-atom-list", n_clicks=0), - style={"text-align": "center"}), - dbc.Collapse( - dbc.Card(dbc.CardBody( # Upload Section - [ - atoms_table, - #html.P("Tick all the Atoms you want to use to send to MALA (Default: All checked).\nSee below for a pre-render of the chosen Atom-positions:"), - ] - - )), - id="collapse-atom-list", - style={"max-height": "30rem"}, - is_open=False, - ), - - dcc.Graph(id="atoms-preview"), - - html.Hr(style={'margin-bottom': '1rem', 'margin-top': '1rem'}), + upload_modal - html.P("Choose the model that MALA should use for calculations"), - dbc.Row([ - dbc.Col(dcc.Dropdown(id="model-choice", options=models, value=None, placeholder="-", optionHeight=45, style={"font-size": "0.95em"}), width=9), - dbc.Col(dbc.Input(id="model-temp", disabled=True, type="number", min=0, max=10, step=1), width=2), - dbc.Col(html.P("K", style={"margin-top": "0.5rem"}), width=1) - ], className="g-1"), - html.Br(), - dbc.Alert(id="atom-limit-warning", - children="The amount of Atoms you want to display exceeds our threshold (" + str( - ATOM_LIMIT) + ") for short render times. Be aware that continuing with the uploaded data may negatively impact waiting times.", - color="warning"), - # only to be displayed if ATOM_LIMIT is exceeded (maybe as an alert window too) - - ]), - dbc.ModalFooter( - dbc.Button(id="run-mala", style={'width': 'min-content'}, disabled=True, children=[ - dbc.Stack([ - html.Div(dbc.Spinner( - dcc.Store(id="df_store"), size="sm", color="success" # Spinner awaits change here - ), style={'width': '40px'}), - html.Div("Run MALA"), - html.Div(style={'width': '40px'}) - ], direction="horizontal" - ) - ], color="success", outline=True), style={'justify-content': 'center'}) - ], id="upload-modal", size="lg", is_open=False), +], className="sidebar") - -], className="sidebar") \ No newline at end of file +''' +Inserting sidebar into off-canvas +''' +oc_sidebar = html.Div([ + dbc.Offcanvas(sidebar, id="offcanvas-l", is_open=True, scrollable=True, backdrop=False, + style={'width': '12rem', 'margin-top': '3rem', 'left': '0', 'border-top-right-radius': '5px', + 'border-bottom-right-radius': '5px', + 'height': 'min-content', + 'box-shadow': 'rgba(50, 50, 93, 0.25) 0px 13px 27px -5px, rgba(0, 0, 0, 0.3) 0px 8px 16px -8px', + } + ) +]) \ No newline at end of file From 2ac402b16e07f2615093827569eb90b01c9bae63 Mon Sep 17 00:00:00 2001 From: yyyxam Date: Tue, 31 Oct 2023 20:04:01 +0100 Subject: [PATCH 066/153] corrected image path for README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index a5148d5..6077496 100644 --- a/README.md +++ b/README.md @@ -30,7 +30,7 @@ In the File-Upload section, upload an ASE-readable file\ (See: https://wiki.fysik.dtu.dk/ase/ase/io/io.html -> Table -> Formats with either R or RW capabilities).\ The data read by ASE will be displayed in a popup window for running an Inference -