Add deployment tests workflow #45
Workflow file for this run
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| 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: ${{ matrix.openeye == true }} | |
| run: | | |
| echo "${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 }} |