Add deployment tests workflow #34
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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: | |
| 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: ${{ matrix.openeye == true }} | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/deployment_openeye.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install latest release from conda without OpenEye Toolkits | |
| if: ${{ matrix.openeye == false }} | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/deployment.yaml | |
| create-args: >- | |
| python=${{ 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: ${{ secrets.OE_LICENSE }} | |
| - name: Verify that the latest version was installed | |
| run: | | |
| cd /tmp/ | |
| export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-bespokefit.git | cut -f2 | grep -E "([0-9]+)\.([0-9]+)\.([0-9]+)$" | sort --version-sort | tail -1 | sed 's/refs\/tags\///') | |
| export FOUND_VER=$(python -c "import openff.bespokefit; print(openff.bespokefit.__version__)") | |
| if [[ $LATEST_TAG != $FOUND_VER ]]; then | |
| echo "Latest tag is" | |
| echo $LATEST_TAG | |
| echo "Found version is" | |
| echo $FOUND_VER | |
| echo "Version mismatch" | |
| exit 1 | |
| fi | |
| cd - | |
| - name: Checkout most recent tag | |
| run: | | |
| 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 }} | |
| shell: bash -l {0} | |
| run: | | |
| openff-bespoke executor run --smiles 'CC' \ | |
| --workflow 'default' \ | |
| --default-qc-spec xtb gfn2xtb none \ | |
| --target-torsion '[C:1]-[C:2]' |