Add patch for long inchis (#165) #244
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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 |