pair_matgl follow-up: style registration, GPU export, ghost-row trimming (3x node work), docs #918
Workflow file for this run
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| name: Test | |
| on: | |
| push: | |
| branches: ["*"] | |
| paths: | |
| - "src/**" | |
| - "tests/**" | |
| - ".github/workflows/**" | |
| - "pyproject.toml" | |
| pull_request: | |
| branches: [main] | |
| paths: | |
| - "src/**" | |
| - "tests/**" | |
| - ".github/workflows/**" | |
| - "pyproject.toml" | |
| release: | |
| types: [published] | |
| workflow_dispatch: | |
| inputs: | |
| task: | |
| type: choice | |
| options: [tests, release] | |
| default: tests | |
| description: Only run tests or release a new version to PyPI after tests pass. | |
| jobs: | |
| test: | |
| strategy: | |
| max-parallel: 20 | |
| matrix: | |
| config: | |
| - os: ubuntu-latest | |
| python: "3.13" | |
| optionals: "ops" | |
| - os: ubuntu-latest | |
| python: "3.13" | |
| optionals: "alchmtk" | |
| - os: ubuntu-latest | |
| python: "3.13" | |
| optionals: "jax" | |
| - os: ubuntu-latest | |
| python: "3.13" | |
| - os: macos-latest | |
| python: "3.11" | |
| runs-on: ${{ matrix.config.os }} | |
| env: | |
| PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: "python" | |
| PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }} | |
| steps: | |
| - uses: actions/checkout@v5 | |
| - name: Install uv | |
| uses: astral-sh/setup-uv@v7 | |
| with: | |
| enable-cache: true | |
| cache-dependency-glob: "uv.lock" | |
| python-version: ${{ matrix.config.python }} | |
| - name: Virtual env | |
| run: uv venv --python ${{ matrix.config.python }} --clear | |
| - name: Install dependencies | |
| run: | | |
| uv sync --upgrade | |
| uv pip install -e ".[${{ matrix.config.optionals }}]" | |
| uv pip install pytest pytest-cov | |
| - name: pytest | |
| run: | | |
| uv run python -c "import torch; print(torch.__version__)" | |
| uv run pytest --cov=matgl --cov-report=xml --cov-report=term tests --color=yes | |
| - name: Upload coverage artifacts | |
| if: matrix.config.optionals == 'ops' | |
| uses: actions/upload-artifact@v5 | |
| with: | |
| name: coverage | |
| path: coverage.xml | |
| if-no-files-found: error | |
| test_grace_parity: | |
| # Numerical parity job for the GRACE model against the upstream | |
| # ``tensorpotential`` (TensorFlow) reference. Heavy install (TensorFlow | |
| # ~500 MB) so it lives in a dedicated job rather than under the main | |
| # test matrix. ``tensorpotential`` is intentionally NOT declared as a | |
| # project dependency or extras group; we install it manually here. | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python: ["3.11"] | |
| env: | |
| PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: "python" | |
| TF_CPP_MIN_LOG_LEVEL: "2" | |
| steps: | |
| - uses: actions/checkout@v5 | |
| - name: Install uv | |
| uses: astral-sh/setup-uv@v7 | |
| with: | |
| enable-cache: true | |
| cache-dependency-glob: "uv.lock" | |
| python-version: ${{ matrix.python }} | |
| - name: Virtual env | |
| run: uv venv --python ${{ matrix.python }} --clear | |
| - name: Install matgl | |
| run: | | |
| uv sync --upgrade | |
| uv pip install -e . | |
| uv pip install pytest | |
| - name: Install tensorpotential (parity reference) | |
| # Manual install — not added to pyproject.toml. We avoid pulling | |
| # ``tensorpotential``'s full dependency closure for two reasons: | |
| # | |
| # 1. On Linux, ``tensorpotential`` pins ``tensorflow[and-cuda]<2.20``, | |
| # whose ``nvidia-nccl-cu12`` extra clashes with torch's bundled | |
| # NCCL ABI (``undefined symbol: ncclCommWindowDeregister``). | |
| # 2. ``tensorpotential`` declares ``tf_keras`` as a dep, but the | |
| # Linux/Python 3.11 wheel resolved here ships with | |
| # ``saved_metadata.proto`` gencode 6.31.1 while ``tensorflow<2.20`` | |
| # constrains ``protobuf<6.0.0`` — TF 2.19 unconditionally imports | |
| # ``tf_keras.src.optimizers`` at startup and the gencode/runtime | |
| # check fails. The parity tests don't use Keras at all. | |
| # | |
| # We install ``tensorpotential`` itself with ``--no-deps`` and add | |
| # only the runtime deps the parity test actually exercises. | |
| run: | | |
| uv pip install --no-deps "tensorpotential>=0.5.9" | |
| uv pip install \ | |
| "tensorflow<2.20" \ | |
| "numpy<2" \ | |
| "scipy" \ | |
| "sympy" \ | |
| "matscipy" \ | |
| "pandas" \ | |
| "tqdm" \ | |
| "pyyaml" | |
| - name: parity pytest | |
| run: | | |
| uv run python -c "import tensorflow as tf, tensorpotential; print('tf', tf.__version__)" | |
| uv run pytest tests/models/test_grace_parity_tp.py tests/models/test_grace_training_parity.py -v --color=yes | |
| coverage: | |
| needs: [test] | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v5 | |
| - name: Download coverage | |
| uses: actions/download-artifact@v5 | |
| with: | |
| name: coverage | |
| path: . | |
| merge-multiple: true | |
| - name: Upload coverage reports to Codecov | |
| uses: codecov/codecov-action@v5 | |
| with: | |
| files: coverage.xml | |
| fail_ci_if_error: false | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
| release: | |
| if: github.event_name == 'release' || inputs.task == 'release' | |
| needs: [test] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| # For pypi trusted publishing | |
| id-token: write | |
| steps: | |
| - uses: actions/checkout@v5 | |
| - name: Set up Python 3.12 | |
| uses: actions/setup-python@v6 | |
| with: | |
| python-version: "3.12" | |
| - name: Build | |
| run: | | |
| pip install build | |
| python -m build | |
| - name: Publish to PyPi | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| skip-existing: true | |
| verbose: true |