Base tests #46
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| name: Base tests | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| branches: | |
| - main | |
| schedule: | |
| # weekly tests, Sundays at midnight | |
| - cron: "0 0 * * 0" | |
| concurrency: | |
| # Specific group naming so CI is only cancelled | |
| # within same PR or on merge to main | |
| group: ${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }} | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| jobs: | |
| main_tests: | |
| name: CI (${{ matrix.os }}, py-${{ matrix.python-version }}, openeye=${{ matrix.include-openeye }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macOS-13, macOS-latest, ubuntu-latest] | |
| python-version: ["3.10", "3.11", "3.12"] | |
| include-openeye: [false, true] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Build information | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Install environment | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: devtools/conda-envs/base.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install package | |
| run: | | |
| python -m pip install . --no-deps | |
| - uses: ./.github/actions/include-openeye | |
| if: matrix.include-openeye == true | |
| with: | |
| openeye-license-text: ${{ secrets.OE_LICENSE }} | |
| openeye-license-file: ${{ env.OE_LICENSE }} | |
| - name: Uninstall OpenEye | |
| if: matrix.include-openeye == false | |
| run: conda remove --force openeye-toolkits --yes || echo "openeye not installed" | |
| - name: Check toolkit installations | |
| shell: bash -l -c "python -u {0}" | |
| run: | | |
| from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE, RDKIT_AVAILABLE | |
| assert str(OPENEYE_AVAILABLE).lower() == '${{ matrix.include-openeye }}' | |
| assert str(RDKIT_AVAILABLE).lower() == 'true' | |
| - name: Run tests | |
| run: | | |
| python -m pytest -n 4 -v --cov=openff/nagl --cov-config=setup.cfg --cov-append --cov-report=xml --color=yes openff/nagl/ |