Add deployment tests workflow #44
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: Deployment tests | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| release: | |
| types: | |
| - released | |
| - prereleased | |
| schedule: | |
| - cron: "15 0 * * *" | |
| workflow_dispatch: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 👁️=${{ matrix.openeye }}, ∫=${{ matrix.integration }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| python-version: ["3.11"] | |
| openeye: [true, false] | |
| integration: [true] | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install latest release from conda with OpenEye Toolkits | |
| if: ${{ matrix.openeye == true }} | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: devtools/conda-envs/deployment_openeye.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install latest release from conda without OpenEye Toolkits | |
| if: ${{ matrix.openeye == false }} | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: devtools/conda-envs/deployment.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: License OpenEye | |
| if: ${{ matrix.openeye == true }} and never() | |
| run: | | |
| echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
| python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
| env: | |
| SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
| - name: Checkout most recent tag | |
| id: vars | |
| run: | | |
| echo "PULL_REQUEST_HEAD=$(git log -1 --format=%H)" >> $GITHUB_OUTPUT | |
| git fetch --all | |
| git checkout $(git describe --tags $(git rev-list --tags --max-count=1)) | |
| - name: Run tests | |
| run: | | |
| python -m pytest --durations=0 openff/bespokefit/_tests | |
| - name: Run Integration Tests | |
| if: ${{ matrix.integration == true }} | |
| run: | | |
| openff-bespoke executor run --smiles 'CC' \ | |
| --workflow 'default' \ | |
| --default-qc-spec xtb gfn2xtb none \ | |
| --target-torsion '[C:1]-[C:2]' | |
| - name: Go back to pull request HEAD | |
| # setup-micromamba needs the environment file to exist, which it might not on the most recent tag | |
| run: git checkout ${{ steps.vars.outputs.PULL_REQUEST_HEAD }} |