tests #6058
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| name: tests | |
| on: | |
| workflow_call: | |
| workflow_dispatch: | |
| merge_group: | |
| push: | |
| branches: [main] | |
| workflow_run: | |
| workflows: | |
| - "contributor check" | |
| types: | |
| - completed | |
| # The path to the sha of the commit we want to test will depend | |
| # on the trigger type. If a workflow_run trigger, then we want | |
| # the sha from the head of the branch that triggered it. For | |
| # pushes and manual triggers, we want the sha of the branch. | |
| env: | |
| CI: true | |
| HEAD_SHA: | | |
| ${{ | |
| github.event.workflow_run.head_sha || | |
| github.event.pull_request.head.sha || | |
| github.sha | |
| }} | |
| jobs: | |
| test: | |
| runs-on: 32-core-ubuntu | |
| permissions: | |
| contents: read | |
| # Needed to manually set commit status | |
| statuses: write | |
| strategy: | |
| max-parallel: 10 | |
| matrix: | |
| python_version: ['3.11', '3.13'] | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v6 | |
| with: | |
| ref: ${{ env.HEAD_SHA }} | |
| # Optional: get full history if needed | |
| fetch-depth: 0 | |
| - name: Setup | |
| uses: ./.github/actions/multi-trigger-setup | |
| with: | |
| status-context: '${{ github.job }} (${{ matrix.python_version }})' | |
| - name: Set up Python ${{ matrix.python_version }} | |
| uses: actions/setup-python@v6 | |
| with: | |
| python-version: ${{ matrix.python_version }} | |
| - name: Cache pip | |
| uses: actions/cache@v5 | |
| with: | |
| path: ~/.cache/pip | |
| key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }} | |
| restore-keys: | | |
| ${{ runner.os }}-pip- | |
| ${{ runner.os }}- | |
| - name: Install core dependencies and package | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install \ | |
| packages/fairchem-core[dev,extras] \ | |
| packages/fairchem-data-oc[dev] \ | |
| packages/fairchem-data-omat \ | |
| packages/fairchem-data-omol[dev] \ | |
| packages/fairchem-demo-ocpapi[dev] \ | |
| -r tests/requirements.txt # pin test packages | |
| - name: Install torchsim (Python 3.12+) | |
| if: ${{ matrix.python_version == '3.12' || matrix.python_version == '3.13' }} | |
| run: | | |
| pip install packages/fairchem-core[torchsim] | |
| - name: Install additional dependencies | |
| run: | | |
| wget https://github.com/m3g/packmol/archive/refs/tags/v20.15.0.tar.gz | |
| tar -xzvf v20.15.0.tar.gz | |
| cd packmol-20.15.0 | |
| ./configure | |
| make | |
| echo "$(readlink -f .)" >> $GITHUB_PATH | |
| - name: Download large test files | |
| run: coverage run -m fairchem.core.scripts.download_large_files oc | |
| - name: Core tests | |
| env: | |
| HF_TOKEN: ${{ secrets.HF_TOKEN }} | |
| run: | | |
| NCCL_DEBUG=INFO pytest -n auto -m "not subprocess and not serial and not gpu" tests --durations=0 -vv --ignore=tests/demo/ocpapi/tests/integration/ --ignore=tests/applications/ --ignore=tests/perf --ignore=tests/lammps --cov-report=xml --cov=fairchem --cov-append --junitxml=junit.xml -o junit_family=legacy -c ./packages/fairchem-core/pyproject.toml | |
| - name: Serial CPU tests | |
| env: | |
| HF_TOKEN: ${{ secrets.HF_TOKEN }} | |
| run: | | |
| pytest -m "serial and not gpu" tests -vv --ignore=tests/demo/ocpapi/tests/integration/ --ignore=tests/applications/ --ignore=tests/perf --ignore=tests/lammps --cov-report=xml --cov=fairchem --cov-append --junitxml=junit-serial.xml -o junit_family=legacy -c ./packages/fairchem-core/pyproject.toml | |
| - if: ${{ matrix.python_version == '3.13' }} | |
| name: codecov-coverage | |
| uses: codecov/codecov-action@v6 | |
| with: | |
| fail_ci_if_error: false | |
| files: ./coverage.xml,./gpu-coverage.xml | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| verbose: true | |
| - if: ${{ matrix.python_version == '3.13' }} | |
| name: codecov-test-results | |
| uses: codecov/test-results-action@v1 | |
| with: | |
| files: ./junit.xml,./junit-serial.xml,./junit-gpu.xml | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| commit_parent: ${{ env.HEAD_SHA }} | |
| verbose: true | |
| - name: Cleanup | |
| if: always() | |
| uses: ./.github/actions/multi-trigger-cleanup | |
| with: | |
| status-context: '${{ github.job }} (${{ matrix.python_version }})' | |
| test_gpu: | |
| runs-on: 4-core-ubuntu-gpu-t4 | |
| permissions: | |
| contents: read | |
| # Needed to manually set commit status | |
| statuses: write | |
| strategy: | |
| max-parallel: 1 | |
| matrix: | |
| python_version: ['3.13'] | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v6 | |
| with: | |
| ref: ${{ env.HEAD_SHA }} | |
| # Optional: get full history if needed | |
| fetch-depth: 0 | |
| - name: Setup | |
| uses: ./.github/actions/multi-trigger-setup | |
| with: | |
| status-context: '${{ github.job }} (${{ matrix.python_version }})' | |
| - name: Set up Python ${{ matrix.python_version }} | |
| uses: actions/setup-python@v6 | |
| with: | |
| python-version: ${{ matrix.python_version }} | |
| - name: Install core dependencies and package | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install packages/fairchem-core[dev,extras] \ | |
| packages/fairchem-data-omol[dev] \ | |
| packages/fairchem-data-omat \ | |
| -r tests/requirements.txt # pin test packages | |
| - name: Install torchsim (Python 3.12+) | |
| if: ${{ matrix.python_version == '3.12' || matrix.python_version == '3.13' }} | |
| run: | | |
| pip install packages/fairchem-core[torchsim] | |
| - name: Core GPU tests | |
| env: | |
| HF_TOKEN: ${{ secrets.HF_TOKEN }} | |
| # Note: These tests seem to fail if "-n auto" is added | |
| run: | | |
| NCCL_DEBUG=INFO pytest tests/core --durations=0 -vv -m gpu -c ./packages/fairchem-core/pyproject.toml | |
| - name: Cleanup | |
| if: always() | |
| uses: ./.github/actions/multi-trigger-cleanup | |
| with: | |
| status-context: '${{ github.job }} (${{ matrix.python_version }})' | |
| test_lammps_gpu: | |
| runs-on: 4-core-ubuntu-gpu-t4 | |
| permissions: | |
| contents: read | |
| # Needed to manually set commit status | |
| statuses: write | |
| strategy: | |
| max-parallel: 1 | |
| matrix: | |
| python_version: ['3.13'] | |
| steps: | |
| - uses: actions/checkout@v6 | |
| - uses: mamba-org/setup-micromamba@v3 | |
| with: | |
| generate-run-shell: true # This is the default behavior | |
| environment-name: test_env # Specifies a new environment to be created | |
| create-args: python=3.13 # Specifies packages to install into the new environment | |
| - name: Checkout code | |
| uses: actions/checkout@v6 | |
| with: | |
| ref: ${{ env.HEAD_SHA }} | |
| # Optional: get full history if needed | |
| fetch-depth: 0 | |
| - name: Setup | |
| uses: ./.github/actions/multi-trigger-setup | |
| with: | |
| status-context: '${{ github.job }} (${{ matrix.python_version }})' | |
| - name: Set up Python ${{ matrix.python_version }} | |
| uses: actions/setup-python@v6 | |
| with: | |
| python-version: ${{ matrix.python_version }} | |
| - name: Install core dependencies and package | |
| shell: micromamba-shell {0} | |
| run: | | |
| micromamba install lammps | |
| python -m pip install --upgrade pip | |
| pip install packages/fairchem-core[dev,extras] \ | |
| packages/fairchem-lammps \ | |
| -r tests/requirements.txt # pin test packages | |
| - name: Core GPU tests | |
| shell: micromamba-shell {0} | |
| env: | |
| HF_TOKEN: ${{ secrets.HF_TOKEN }} | |
| run: | | |
| NCCL_DEBUG=INFO pytest tests/lammps --durations=0 -vv -m gpu | |
| - name: Cleanup | |
| if: always() | |
| uses: ./.github/actions/multi-trigger-cleanup | |
| with: | |
| status-context: '${{ github.job }} (${{ matrix.python_version }})' |