chore(deps): Bump gitpython from 3.1.50 to 3.1.52 #1120
Workflow file for this run
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| name: Test | |
| on: | |
| push: | |
| branches: [main] | |
| paths-ignore: ["examples/*.ipynb", "**/*.md", "docs/**", "dev_scripts/**"] | |
| pull_request: | |
| branches: [main] | |
| paths-ignore: ["examples/*.ipynb", "**/*.md", "docs/**", "dev_scripts/**"] | |
| workflow_dispatch: | |
| inputs: | |
| task: | |
| type: choice | |
| options: [test] | |
| default: test | |
| description: Trigger test manually. | |
| workflow_call: # make this workflow reusable by release.yml | |
| # Lock GITHUB_TOKEN to read-only by default. Individual jobs can opt in to | |
| # extra scopes via their own ``permissions`` block if ever needed. | |
| permissions: | |
| contents: read | |
| jobs: | |
| test: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 45 | |
| container: | |
| # MAVRL's docker container build on uv with LAMMPS with ML-GNNP and ML-SNAP. | |
| # Required for testing the LAMMPS related methods. | |
| image: docker.io/materialyzeai/lammps_gnnp | |
| env: | |
| PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: python | |
| PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }} | |
| steps: | |
| - uses: actions/checkout@v5 | |
| - name: Install dependencies | |
| run: | | |
| apt-get update | |
| apt-get install -y curl | |
| pip install -e '.[ci]' | |
| pip install "setuptools<82" # Required by maml (pkg_resources) | |
| - name: pytest | |
| run: pytest --cov=matcalc --cov-report=xml --cov-report=term-missing tests --color=yes | |
| - name: Upload coverage reports to Codecov | |
| uses: codecov/codecov-action@v5 | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
| # Per-architecture smoke tests for the unified-name foundation potential | |
| # registry in matcalc.utils. Each job installs only its own provider stack | |
| # so the matrix shards stay light and a single broken provider does not | |
| # block the others. Note that we are testing only the more widely used models. | |
| # We will rely on the community to maintain the other models in the registry. | |
| test-fp-loaders: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 20 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - name: matgl | |
| extras: matgl | |
| models: '["TensorNet-MatPES-PBE-2025.2", "TensorNet-MatPES-r2SCAN-2025.2"]' | |
| - name: mace | |
| extras: mace | |
| models: '["MACE-MP-0-small", "MACE-MPA-0-medium", "MACE-MatPES-PBE-0"]' | |
| - name: grace | |
| extras: grace | |
| models: '["GRACE-2L-OAM"]' | |
| env: | |
| PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: python | |
| steps: | |
| - uses: actions/checkout@v5 | |
| - name: Set up Python | |
| uses: actions/setup-python@v6 | |
| with: | |
| python-version: "3.11" | |
| - name: Cache HuggingFace models | |
| uses: actions/cache@v4 | |
| with: | |
| path: ~/.cache/huggingface | |
| key: hf-models-${{ matrix.name }} | |
| restore-keys: hf-models- | |
| - name: Install matcalc + ${{ matrix.name }} provider | |
| run: | | |
| python -m pip install --upgrade pip | |
| if [ "${{ matrix.name }}" = "matgl" ]; then | |
| pip install -e '.[matgl]' | |
| else | |
| pip install -e '.[${{ matrix.extras }}]' | |
| fi | |
| - name: Load each canonical model | |
| run: | | |
| python - <<'PY' | |
| import json, os | |
| from matcalc import load_fp | |
| from ase.calculators.calculator import Calculator | |
| for name in json.loads(os.environ["MODELS"]): | |
| calc = load_fp(name) | |
| assert isinstance(calc, Calculator), f"{name}: got {type(calc)}" | |
| print(f"OK: {name} -> {type(calc).__name__}") | |
| PY | |
| env: | |
| MODELS: ${{ matrix.models }} |