Merge pull request #901 from openforcefield/from-openmm-improvements #1856
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| name: examples | |
| on: | |
| push: | |
| branches: | |
| - main | |
| - v0.3.0-staging | |
| pull_request: | |
| branches: | |
| - main | |
| - v0.3.0-staging | |
| schedule: | |
| - cron: "0 0 * * *" | |
| workflow_dispatch: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: | |
| - ubuntu-latest | |
| - macos-latest | |
| python-version: | |
| - "3.10" | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| INTERCHANGE_EXPERIMENTAL: "1" | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install conda environment | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/examples_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install package | |
| run: | | |
| # These packages are brought in by conda (via the toolkit) and must be removed manually | |
| # since pip doesn't know about the -base split and does not uninstall the -base package | |
| micromamba remove --force openff-interchange openff-interchange-base | |
| python -m pip install . | |
| - name: Environment Information | |
| run: | | |
| conda info | |
| conda list | |
| - 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: Run docexamples | |
| run: | | |
| # TODO: Add back /interchange.py when `TypedMolecule` is implemented | |
| pytest --doctest-modules openff/interchange/ --ignore=openff/interchange/_tests --ignore=openff/interchange/components/interchange.py | |
| - name: Run example notebooks | |
| if: always() | |
| run: | | |
| python -m pytest --nbval-lax --dist loadscope -nauto \ | |
| examples/ \ | |
| --ignore=examples/deprecated/ \ | |
| --ignore=examples/lammps/ \ | |
| --ignore=examples/protein_ligand/ \ | |
| --ignore=examples/conformer_energies/conformer_energies.ipynb |