CI #3028
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| workflow_dispatch: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: ${{ matrix.cfg.os }}, 🐍=${{ matrix.python-version }}, program=${{ matrix.cfg.conda-env }}, bleeding-edge=${{ matrix.bleeding-edge }} | |
| runs-on: ${{ matrix.cfg.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: | |
| - "3.11" | |
| - "3.12" | |
| bleeding-edge: | |
| - true | |
| - false | |
| cfg: | |
| - os: ubuntu-latest | |
| conda-env: basic | |
| - os: macOS-latest | |
| conda-env: basic | |
| - os: ubuntu-latest | |
| conda-env: psi4 | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| steps: | |
| - uses: actions/checkout@v5 | |
| with: | |
| fetch-depth: 0 | |
| - name: Setup Conda Environment | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: License OpenEye | |
| run: | | |
| echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
| python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
| env: | |
| SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
| - name: Optionally install development upstreams | |
| if: ${{ matrix.bleeding-edge == true }} | |
| run: | | |
| micromamba remove --force \ | |
| qcportal \ | |
| qcfractal \ | |
| qcarchivetesting \ | |
| qcfractalcompute \ | |
| qcelemental \ | |
| qcengine \ | |
| qcmanybody | |
| python -m pip install \ | |
| git+https://github.com/MolSSI/QCFractal.git#subdirectory=qcportal \ | |
| git+https://github.com/MolSSI/QCFractal.git#subdirectory=qcfractal \ | |
| git+https://github.com/MolSSI/QCFractal.git#subdirectory=qcarchivetesting \ | |
| git+https://github.com/MolSSI/QCFractal.git#subdirectory=qcfractalcompute \ | |
| git+https://github.com/MolSSI/QCElemental.git \ | |
| git+https://github.com/MolSSI/QCEngine.git \ | |
| git+https://github.com/MolSSI/QCManyBody.git | |
| - name: Install Package | |
| run: python -m pip install . | |
| - name: Repeat environment info | |
| run: micromamba list && pip list | |
| - name: Run Tests | |
| run: | | |
| python -m pytest -r xfEs -n logical --cov=openff openff/qcsubmit/_tests/ --cov-report=xml | |
| - name: Run example notebooks | |
| env: | |
| PYTEST_ARGS: -p no:randomly -r fE -v -x --tb=short -nauto | |
| NB_ARGS: --nbval-lax --dist loadscope | |
| run: | | |
| python -m pytest $PYTEST_ARGS $NB_ARGS examples | |
| - name: Codecov | |
| uses: codecov/codecov-action@v5 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| files: ./coverage.xml | |
| fail_ci_if_error: true |