SimpleTask feature by nakul680 · Pull Request #218 · faccts/opi

nakul680 · 2026-03-16T16:31:18Z

Closes Issues

Closes #
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Description

Implements TaskParams and Task classes
Implement way to lookup simple keywords from strings

Release Notes

(Project adheres to Keep a Changelog; Every entry should start in upper-case and end with (#<pr-id>); Remove sections that don't apply)

Added

Changed

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timmyte · 2026-03-17T11:05:46Z

@nakul680
Did you also take into account, that we substitute some letters/characters in the original names and that both key and value could be used to lookup the respective enum member, e.g.

G6_311GSTARSTAR = SimpleKeyword("6-311g**")

Searching for G6_311GSTARSTAR or 6-311g** should both yield the same enum member.

…rs for easier access to attributes

… and MethodSettings

nakul680 · 2026-04-01T14:32:37Z

Changed TaskParams to Settings, which have child classes 'TaskSettingsandMethodSettings`.
Task class renamed to SimpleTask, added method_settings and task_settings parameters.
validate() function in Settings class has been repurposed to contain cross-validation logic (which is not implemented yet) , as validate_field() function already handles all validation
Added documentation
created new file method_settings.py I think all child classes of MethodSettings i.e the 4 major groupings like DftSettings, WftSettings etc. should live here since they are not task-dependant.

nakul680 · 2026-04-13T14:43:33Z

Latest changes:

Introduction of new groupings like ScfConvergence , ScfThreshold etc. These are now the base classes holding keyword of this type, and the larger grouping Scf will inherit from these classes.
Fleshed out DftSettings class , added cross validation in case of specific methods, and added logic to look for dispersion correction keywords.
added strict flag to avoid overwriting existing working directories.
solvent, solvation_model are now optional keywords.
added aliasing for simple keywords to allow for a better API

…ed for method settings and task settings

haneug

I added some initial comments but I have only scratched the surface so far. I will regularly update my findings here.

haneug

My question from this round would be: Is it possible to add something to the input object of the Task? Lets say I want to add a specific simple keyword can I do that?

…import

nakul680 · 2026-06-01T14:22:10Z

My question from this round would be: Is it possible to add something to the input object of the Task? Lets say I want to add a specific simple keyword can I do that?

yes i fixed the issue with the input object being newly initialized every time, so now it should be possible

haneug · 2026-06-02T09:18:34Z

My question from this round would be: Is it possible to add something to the input object of the Task? Lets say I want to add a specific simple keyword can I do that?

yes i fixed the issue with the input object being newly initialized every time, so now it should be possible

I tried to use it but the input was just empty for me. Also I think using chached_property here is not really good style. Can we just have the input as a plain attribute and initialize it in the initialization of task? Or is there a specific reason why you need to have it as a property?

haneug

Nice additions, the input does not work for me yet. Could you add an example? Just request the Hirshfeld charges in the singlepoint via AtomicCharge.HIRSHFELD.
I also had some things that I believe need some more explanations in the simplekeyword setup.

__or__( ) makes more sense and communicates intent of operator better since it is meant to merge rather than concatenate.

There are not required anymore since the inheritance scheme of the SimpleKeywordBox classes has been changed

…s as list of strings

…bject. Add example to showcase how the user can modify the input_object directly in a simple task ,a long with unit tests that user-changes to input object persist

nakul680 self-assigned this Mar 16, 2026

nakul680 requested a review from a team as a code owner March 16, 2026 16:31

nakul680 force-pushed the simple_keyword_lookup branch from 29019e7 to 790a499 Compare March 25, 2026 08:46

nakul680 added 5 commits March 25, 2026 16:57

add from_string method for simple keywords

125f439

registry

665e5d3

task params class, simple keyword lookup

aa9d68f

minimal implementation of Simple Tasks

1796784

flesh out structure of base Task classes

9fa47b5

nakul680 force-pushed the simple_keyword_lookup branch from 10f331e to 9fa47b5 Compare March 25, 2026 15:58

nakul680 added 3 commits March 27, 2026 16:27

added field validator for assignment and overloaded getters and sette…

dac75a2

…rs for easier access to attributes

added restart function, optimized duplicate code

038e98c

added docstrings , renamed TaskParams to Settings, added TaskSettings…

e1cb6ab

… and MethodSettings

changes from todays meeting

0adf343

nakul680 added 13 commits April 15, 2026 10:21

flesh out the different tasks

c009bfc

example for simple task

5a8a881

api changes

525af5f

fixed nox errors

ebf38ea

correct run() method for OptTask

196c3c1

alternate API for initializing method settings

569b2b6

added possibility to switch methods between families, dicct now allow…

6a4cbd5

…ed for method settings and task settings

add goat task, flesh out sqmsettings and add dlpnoccsettings

022dac6

added documentation

8887d46

add unit tests

5cb47e1

added examples for simple tasks

d741c80

add from_string() method

6e75dac

add unit tests for SimpleTask.from_string()

812d290

nakul680 changed the title ~~WIP: Task class~~ SimpleTask feature May 27, 2026

haneug requested changes May 29, 2026

View reviewed changes

Comment thread examples/exmp054_singlepoint_simpletask/job.py

Comment thread src/opi/simple_tasks/tasks/single_point_task.py

Comment thread src/opi/simple_tasks/simple_task.py

Comment thread src/opi/simple_tasks/tasks/engrad_task.py

Comment thread examples/exmp056_opt_simpletask/job.py

haneug reviewed May 29, 2026

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Comment thread src/opi/input/simple_keywords/base.py Outdated

haneug reviewed May 29, 2026

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Comment thread src/opi/input/simple_keywords/base.py

haneug reviewed May 29, 2026

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Comment thread src/opi/input/simple_keywords/base.py Outdated

haneug reviewed May 29, 2026

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Comment thread src/opi/input/simple_keywords/base.py

haneug requested changes Jun 1, 2026

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nakul680 added 7 commits June 1, 2026 11:09

fix:allow users to freely edit SimpleTask.input_object

eabdb09

fix: add final_energy property to case TaskResults class

810ff7c

fix: renamed simple tasks folder

234e99b

fix: reorder simple tasks examples on complexity

6852399

fix: separate tasks into their own folders

858d094

fix: edit __init__ file of simple tasks subfolders to allow for easy …

fb9f758

…import

docs: add documentation to SimpleKeyword

87b40aa

fix: fix code formatting and extra imports

a40f634

nakul680 requested a review from haneug June 1, 2026 14:32

haneug requested changes Jun 2, 2026

View reviewed changes

nakul680 added 7 commits June 3, 2026 09:46

fix: move all implemented simple tasks to task folder

e8c2c1f

fix:changed __add__() to __or__() for merging of Block objects.

f0c1d7f

__or__( ) makes more sense and communicates intent of operator better since it is meant to merge rather than concatenate.

fix: remove registries from SimpleKeywordBox classes.

ef37088

There are not required anymore since the inheritance scheme of the SimpleKeywordBox classes has been changed

fix: remove dead attribute name from SimpleKeyword and store alia…

d0d96d9

…s as list of strings

docs: add documentation for get_subclass_by_name() in Block

4971a00

fix:add example for user modification of input_object in SimpleTask o…

3abe614

…bject. Add example to showcase how the user can modify the input_object directly in a simple task ,a long with unit tests that user-changes to input object persist

fix:add input_object init to SimpleTask init

63a8ab7

nakul680 requested a review from haneug June 3, 2026 15:33

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nakul680 commented Mar 16, 2026

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timmyte commented Mar 17, 2026

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nakul680 commented Jun 1, 2026

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nakul680 commented Apr 1, 2026 •

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