Add deployment tests workflow #32
Workflow file for this run
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: | |
| 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@v3 | |
| - 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: ${{ secrets.OE_LICENSE }} | |
| - name: Verify that the latest version was installed | |
| run: | | |
| cd /tmp/ | |
| export LATEST_TAG=$(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]' |