Use new QCFractal #1734
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| jobs: | |
| test: | |
| name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 💢=${{ matrix.pydantic-version }}, 👁️=${{ matrix.openeye }}, ∫=${{ matrix.integration }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macOS-latest] | |
| python-version: [3.9] | |
| pydantic-version: [3.9] | |
| openeye: [true, false] | |
| integration: [true] | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Install with OpenEye Toolkits | |
| if: ${{ matrix.openeye == true }} | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/test-env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| pydantic=${{ matrix.pydantic-version }} | |
| - name: Install with AmberTools | |
| if: ${{ matrix.openeye == false }} | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/no_openeye.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: License OpenEye | |
| shell: bash -l {0} | |
| 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: Install Package | |
| shell: bash -l {0} | |
| run: | | |
| python setup.py develop --no-deps | |
| - name: Conda Environment Information | |
| shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list | |
| - name: Run Tests | |
| shell: bash -l {0} | |
| run: | | |
| pytest -v --cov=openff --cov-config=setup.cfg openff/bespokefit/tests --cov-report=xml | |
| - name: Codecov | |
| uses: codecov/codecov-action@v3.1.1 | |
| with: | |
| file: ./coverage.xml | |
| fail_ci_if_error: false | |
| - 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]' |