Improved backend implementation

.devcontainer/dev-ubuntu24.04_rocm7.0/Dockerfile

@@ -0,0 +1,41 @@
+# Use ROCm build container on Ubuntu 24.04 as base
+ARG ROCM_VERSION="7.0.2"
+FROM rocm/dev-ubuntu-24.04:${ROCM_VERSION}-complete 
+ENV ROCM_VERSION="${ROCM_VERSION}"
+
+# Copy uv into image
+COPY --from=ghcr.io/astral-sh/uv:latest /uv /uvx /bin/
+
+# Ensure system packages are up to date and install dependencies
+RUN << 'EOF'
+apt-get update
+apt-get -y full-upgrade
+apt-get install -y libglib2.0-0 \
+                   git \
+                   libegl1 \
+                   libfontconfig1 \
+                   libxkbcommon-x11-0 \
+                   libdbus-1-3 \
+                   libopengl0
+apt-get clean && rm -rf /var/lib/apt/lists/*
+EOF
+
+# Set up Python virtual environment and upgrade pip and setuptools
+USER ubuntu
+WORKDIR /home/ubuntu
+
+RUN curl -fsSL https://claude.ai/install.sh | bash
+
+# Ensure the installed binary is on the `PATH`
+ENV PATH="/home/ubuntu/.local/bin/:$PATH"
+
+ENV VIRTUAL_ENV="/home/ubuntu/venv"
+RUN uv venv $VIRTUAL_ENV --python 3.11
+RUN uv pip install --no-cache-dir --upgrade pip setuptools wheel
+RUN uv pip install --no-cache-dir --pre torch torchvision --index-url https://download.pytorch.org/whl/nightly/rocm7.0
+
+ENV PATH="$VIRTUAL_ENV/bin:$PATH"
+
+# This is a supposed fix to help with gfx1151
+# See: https://github.com/pytorch/pytorch/issues/164346
+ENV HSA_OVERRIDE_GFX_VERSION="11.0.0"

.devcontainer/dev-ubuntu24.04_rocm7.0/devcontainer.json

@@ -0,0 +1,40 @@
+// For format details, see https://aka.ms/devcontainer.json. For config options, see the
+// README at: https://github.com/devcontainers/templates/tree/main/src/docker-existing-dockerfile
+{
+	"name": "Dev Ubuntu 24.04 ROCm 7.0",
+	"build": {
+				"dockerfile": "Dockerfile"
+			 },
+	"postCreateCommand": "uv pip install --no-cache-dir -r requirements.txt && uv pip --no-cache-dir install -e .[test,md] && uv pip install notebook xarray",
+	"postStartCommand": "nohup bash -c 'jupyter notebook --ip=0.0.0.0 --port=8888 --allow-root --NotebookApp.token='' --no-browser > nohup.out &'",
+	"forwardPorts": [
+		8888
+	],
+
+    // Configure tool-specific properties.
+    "customizations": {
+        // Configure properties specific to VS Code.
+        "vscode": {
+            // Add the IDs of extensions you want installed when the container is created.
+            "extensions": [
+                "ms-python.python",
+                "ms-python.vscode-pylance",
+				"anthropic.claude-code",
+				"ms-python.pylint",
+				"eamodio.gitlens",
+				"usernamehw.errorlens",
+				"ms-azuretools.vscode-docker"
+            ]
+        }
+    },
+	"runArgs": ["--cap-add=SYS_PTRACE",
+	            "--security-opt",
+				"seccomp=unconfined",
+				"--device=/dev/kfd",
+				"--device=/dev/dri",
+				"--group-add=video",
+				"--ipc=host",
+				"--shm-size",
+				"8G"]
+
+}

pyproject.toml

@@ -3,7 +3,7 @@ name = "PySlice"
 version = "0.1.0"
 description = "PyTorch based package for EELS calculations"
 readme = "README.md"
-requires-python = ">=3.12"
+requires-python = ">=3.11"
 dependencies = [
     "ase",
     "dataclasses",
@@ -19,8 +19,9 @@ dependencies = [
 
 [project.optional-dependencies]
 fast = ["torch","torchvision"]
-test = ["abtem>=1.0.6"]
+test = ["abtem>=1.0.6", "pytest"]
 md = ["orb-models"]
+fairchem = ["fairchem-core"]
 
 [project.urls]
 Homepage = "https://github.com/h-walk/PySlice"

src/pyslice/__init__.py

@@ -14,4 +14,3 @@
 from .multislice.trajectory import *
 from .postprocessing.haadf_data import *
 from .postprocessing.tacaw_data import *
-from .postprocessing.testtools import *