Neighborlist api to handle batch #1656
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| name: Tests | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| workflow_dispatch: | |
| workflow_call: | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref }} | |
| cancel-in-progress: true | |
| jobs: | |
| test-core: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-14] | |
| version: | |
| - { python: '3.12', resolution: highest } | |
| - { python: '3.12', resolution: lowest-direct } | |
| - { python: '3.13', resolution: highest } | |
| - { python: '3.13', 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: ${{ matrix.version.python }} | |
| - name: Set up uv | |
| uses: astral-sh/setup-uv@v6 | |
| - name: Install torch_sim | |
| run: | | |
| uv pip install "torch>2" --index-url https://download.pytorch.org/whl/cpu --system | |
| # always use numpy>=2 with Python 3.13 | |
| if [ "${{ matrix.version.python }}" = "3.13" ]; then | |
| uv pip install -e ".[test]" "numpy>=2" --resolution=${{ matrix.version.resolution }} --system | |
| else | |
| uv pip install -e ".[test]" --resolution=${{ matrix.version.resolution }} --system | |
| fi | |
| - name: Run core tests | |
| run: | | |
| pytest --cov=torch_sim --cov-report=xml | |
| - 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: '3.12', resolution: highest } | |
| - { python: '3.12', resolution: lowest-direct } | |
| - { python: '3.13', resolution: highest } | |
| - { python: '3.13', resolution: lowest-direct } | |
| model: | |
| - { name: fairchem, test_path: "tests/models/test_fairchem.py" } | |
| - { name: fairchem-legacy, test_path: "tests/models/test_fairchem_legacy.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: nequip, test_path: "tests/models/test_nequip_framework.py" } | |
| - { name: orb, test_path: "tests/models/test_orb.py" } | |
| - { name: sevenn, test_path: "tests/models/test_sevennet.py" } | |
| exclude: | |
| - version: { python: '3.13', resolution: lowest-direct } | |
| model: { name: orb, test_path: "tests/models/test_orb.py" } | |
| - version: { python: '3.13', resolution: highest } | |
| model: { name: orb, test_path: "tests/models/test_orb.py" } | |
| - version: { python: '3.13', resolution: lowest-direct } | |
| model: { name: fairchem-legacy, test_path: "tests/models/test_fairchem_legacy.py" } | |
| - version: { python: '3.13', resolution: highest } | |
| model: { name: fairchem-legacy, test_path: "tests/models/test_fairchem_legacy.py" } | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Check out fairchem repository | |
| if: ${{ matrix.model.name == 'fairchem-legacy' }} | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: FAIR-Chem/fairchem | |
| path: fairchem-repo | |
| ref: fairchem_core-1.10.0 | |
| - 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 HDF5 on macOS | |
| if: runner.os == 'macOS' | |
| run: brew install hdf5 | |
| - name: Install legacy fairchem repository and dependencies | |
| if: ${{ matrix.model.name == 'fairchem-legacy' }} | |
| run: | | |
| if [ -f fairchem-repo/packages/requirements.txt ]; then | |
| uv pip install -r fairchem-repo/packages/requirements.txt --system | |
| fi | |
| if [ -f fairchem-repo/packages/requirements-optional.txt ]; then | |
| uv pip install -r fairchem-repo/packages/requirements-optional.txt --system | |
| fi | |
| uv pip install -e fairchem-repo/packages/fairchem-core[dev] --system | |
| uv pip install -e ".[test]" --resolution=${{ matrix.version.resolution }} --system | |
| - name: Install torch_sim with model dependencies | |
| if: ${{ matrix.model.name != 'fairchem-legacy' }} | |
| run: | | |
| # always use numpy>=2 with Python 3.13 | |
| if [ "${{ matrix.version.python }}" = "3.13" ]; then | |
| uv pip install -e ".[test,${{ matrix.model.name }}]" "numpy>=2" --resolution=${{ matrix.version.resolution }} --system | |
| else | |
| uv pip install -e ".[test,${{ matrix.model.name }}]" --resolution=${{ matrix.version.resolution }} --system | |
| fi | |
| - name: Run ${{ matrix.model.test_path }} tests | |
| if: ${{ !contains(matrix.model.name, 'fairchem') || github.event.pull_request.head.repo.fork == false }} | |
| env: | |
| HF_TOKEN: ${{ secrets.HUGGING_FACE_TOKEN }} | |
| run: | | |
| if [[ "${{ matrix.model.name }}" == *"fairchem"* ]]; then | |
| uv pip install "huggingface_hub[cli]" --system | |
| hf auth login --token "$HF_TOKEN" | |
| fi | |
| pytest -vv -ra -rs --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: '3.12' | |
| - name: Set up uv | |
| uses: astral-sh/setup-uv@v6 | |
| - name: Run example | |
| if: ${{ !contains(matrix.example, 'fairchem') || github.event.pull_request.head.repo.fork == false }} | |
| env: | |
| HF_TOKEN: ${{ secrets.HUGGING_FACE_TOKEN }} | |
| run: | | |
| if [[ "${{ matrix.example }}" == *"fairchem"* ]]; then | |
| uv pip install "huggingface_hub[cli]" --system | |
| hf auth login --token "$HF_TOKEN" | |
| fi | |
| uv run --with . ${{ matrix.example }} |