Fairchem v2 support #1188
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| name: Tests | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| workflow_dispatch: | |
| workflow_call: | |
| concurrency: | |
| group: ${{ github.workflow }}-pr-${{ github.event.pull_request.number }} | |
| cancel-in-progress: true | |
| jobs: | |
| test-core: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-14] | |
| version: | |
| - { python: "3.11", resolution: highest } | |
| - { python: "3.12", resolution: lowest-direct } | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.version.python }} | |
| - name: Set up uv | |
| uses: astral-sh/setup-uv@v6 | |
| - name: Install torch_sim | |
| run: | | |
| uv pip install "torch>2" --index-url https://download.pytorch.org/whl/cpu --system | |
| uv pip install -e .[test] --resolution=${{ matrix.version.resolution }} --system | |
| - name: Run core tests | |
| run: | | |
| pytest --cov=torch_sim --cov-report=xml \ | |
| --ignore=tests/test_elastic.py \ | |
| --ignore=tests/models/test_fairchem.py \ | |
| --ignore=tests/models/test_graphpes.py \ | |
| --ignore=tests/models/test_mace.py \ | |
| --ignore=tests/models/test_orb.py \ | |
| --ignore=tests/models/test_sevennet.py \ | |
| --ignore=tests/models/test_mattersim.py \ | |
| --ignore=tests/models/test_metatomic.py \ | |
| --ignore=tests/test_optimizers_vs_ase.py \ | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v5 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| slug: radical-ai/torch-sim | |
| test-model: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-14] | |
| version: | |
| - { python: "3.11", resolution: highest } | |
| - { python: "3.12", resolution: lowest-direct } | |
| model: | |
| - { name: fairchem, test_path: "tests/models/test_fairchem.py" } | |
| - { name: graphpes, test_path: "tests/models/test_graphpes.py" } | |
| - { name: mace, test_path: "tests/models/test_mace.py" } | |
| - { name: mace, test_path: "tests/test_elastic.py" } | |
| - { name: mace, test_path: "tests/test_optimizers_vs_ase.py" } | |
| - { name: mattersim, test_path: "tests/models/test_mattersim.py" } | |
| - { name: metatomic, test_path: "tests/models/test_metatomic.py" } | |
| - { name: orb, test_path: "tests/models/test_orb.py" } | |
| - { name: sevenn, test_path: "tests/models/test_sevennet.py" } | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.version.python }} | |
| - name: Set up uv | |
| uses: astral-sh/setup-uv@v6 | |
| - name: Install fairchem and dependencies | |
| if: ${{ matrix.model.name == 'fairchem' }} | |
| env: | |
| HF_TOKEN: ${{ secrets.HUGGING_FACE_TOKEN }} | |
| run: | | |
| uv pip install "torch>=2.6" --index-url https://download.pytorch.org/whl/cpu --system | |
| uv pip install "fairchem-core>=2.2.0" --system | |
| uv pip install "huggingface_hub[cli]" --system | |
| uv pip install -e .[test] --resolution=${{ matrix.version.resolution }} --system | |
| - name: Install torch_sim with model dependencies | |
| if: ${{ matrix.model.name != 'fairchem' }} | |
| run: | | |
| uv pip install -e .[test,${{ matrix.model.name }}] --resolution=${{ matrix.version.resolution }} --system | |
| - name: Run ${{ matrix.model.test_path }} tests | |
| env: | |
| HF_TOKEN: ${{ secrets.HUGGING_FACE_TOKEN }} | |
| run: | | |
| if [ "${{ matrix.model.name }}" == "fairchem" ]; then | |
| huggingface-cli login --token "$HF_TOKEN" | |
| fi | |
| pytest --cov=torch_sim --cov-report=xml ${{ matrix.model.test_path }} | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v5 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| slug: radical-ai/torch-sim | |
| find-examples: | |
| runs-on: ubuntu-latest | |
| outputs: | |
| examples: ${{ steps.set-matrix.outputs.examples }} | |
| steps: | |
| - name: Check out repository | |
| uses: actions/checkout@v4 | |
| - name: Find example scripts | |
| id: set-matrix | |
| run: | | |
| # Find all example scripts but exclude known failing ones | |
| EXAMPLES=$(find examples -name "*.py" | jq -R -s -c 'split("\n")[:-1]') | |
| echo "examples=$EXAMPLES" >> $GITHUB_OUTPUT | |
| test-examples: | |
| needs: find-examples | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| example: ${{fromJson(needs.find-examples.outputs.examples)}} | |
| steps: | |
| - name: Check out repository | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.11 | |
| - name: Set up uv | |
| uses: astral-sh/setup-uv@v6 | |
| - name: Run example | |
| env: | |
| HF_TOKEN: ${{ secrets.HUGGING_FACE_TOKEN }} | |
| run: | | |
| if [[ "${{ matrix.example }}" == *"fairchem"* ]]; then | |
| uv pip install "huggingface_hub[cli]" --system | |
| huggingface-cli login --token "$HF_TOKEN" | |
| fi | |
| uv run --with . ${{ matrix.example }} |