Switch back to using pyproject.toml to build
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| name: Examples CI | |
| 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: ${{ github.workspace }}/oe_license.txt | |
| jobs: | |
| example_tests: | |
| name: Examples CI (${{ matrix.os }}, py-${{ matrix.python-version }}, rdkit=${{ matrix.include-rdkit }}, openeye=${{ matrix.include-openeye }}, dgl=${{ matrix.include-dgl }}), pydantic=${{ matrix.pydantic-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.11", "3.12"] | |
| pydantic-version: ["2"] | |
| include-rdkit: [true] | |
| include-openeye: [false] | |
| include-dgl: [true] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Build information | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Install environment | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/examples_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| pydantic=${{ matrix.pydantic-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: ${{ env.OE_LICENSE }} | |
| - name: Uninstall OpenEye | |
| if: matrix.include-openeye == false | |
| run: conda remove --force openeye-toolkits --yes || echo "openeye not installed" | |
| - name: Uninstall RDKit | |
| if: matrix.include-rdkit == false | |
| run: conda remove --force rdkit --yes || echo "rdkit not installed" | |
| - name: Python information | |
| run: | | |
| which python | |
| conda info | |
| conda list | |
| - name: Check toolkit installations | |
| shell: bash -l -c "python -u {0}" | |
| run: | | |
| from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE, RDKIT_AVAILABLE | |
| assert str(OPENEYE_AVAILABLE).lower() == '${{ matrix.include-openeye }}' | |
| assert str(RDKIT_AVAILABLE).lower() == '${{ matrix.include-rdkit }}' | |
| - name: Run example notebooks | |
| run: | | |
| python -m pytest -r fE -v -x --tb=short -nauto --nbval-lax --nbval-cell-timeout=50000 --dist loadscope examples |