OptimizableBatch and stress relaxations #1817
Workflow file for this run
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| name: tests | |
| on: | |
| workflow_call: | |
| workflow_dispatch: | |
| pull_request: | |
| branches: [main] | |
| push: | |
| branches: [main] | |
| merge_group: | |
| jobs: | |
| test: | |
| runs-on: ubuntu-latest # TODO add macos tests too | |
| strategy: | |
| max-parallel: 10 | |
| matrix: | |
| python_version: ['3.9', '3.12'] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python_version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python_version }} | |
| - name: Cache pip | |
| uses: actions/cache@v4 | |
| with: | |
| path: ~/.cache/pip | |
| key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }} | |
| restore-keys: | | |
| ${{ runner.os }}-pip- | |
| ${{ runner.os }}- | |
| - name: Install core dependencies and package | |
| run: | | |
| python -m pip install --upgrade pip | |
| if [ -f packages/requirements.txt ]; then pip install -r packages/requirements.txt; fi | |
| if [ -f packages/requirements-optional.txt ]; then pip install -r packages/requirements-optional.txt; fi | |
| pip install -e packages/fairchem-core[dev] | |
| pip install -e packages/fairchem-data-oc[dev] | |
| pip install -e packages/fairchem-demo-ocpapi[dev] | |
| pip install -e packages/fairchem-applications-cattsunami | |
| - name: Install additional dependencies | |
| run: | | |
| wget https://github.com/m3g/packmol/archive/refs/tags/v20.15.0.tar.gz | |
| tar -xzvf v20.15.0.tar.gz | |
| cd packmol-20.15.0 | |
| ./configure | |
| make | |
| echo "$(readlink -f .)" >> $GITHUB_PATH | |
| - name: Test core with pytest | |
| run: | | |
| pytest tests -vv --ignore=tests/demo/ocpapi/tests/integration/ --cov-report=xml --cov=fairchem -c ./packages/fairchem-core/pyproject.toml | |
| - if: ${{ matrix.python_version == '3.12' }} | |
| name: codecov-report | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| fail_ci_if_error: false # optional (default = false) | |
| files: ./coverage.xml | |
| token: ${{ secrets.CODECOV_TOKEN }} # required | |
| verbose: true # optional (default = false) |