Hiphive trial #20
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| name: testing | |
| on: | |
| push: | |
| branches: [main] | |
| tags: ["v*"] | |
| pull_request: | |
| workflow_dispatch: | |
| jobs: | |
| lint: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.9" | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - uses: pre-commit/[email protected] | |
| test: | |
| services: | |
| local_mongodb: | |
| image: mongo:4.0 | |
| ports: | |
| - 27017:27017 | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ["3.9", "3.10", "3.11"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - name: Install dependencies | |
| # ERROR: Cannot install atomate2 and atomate2[strict,tests]==0.0.1 because these package versions have conflicting dependencies. | |
| # The conflict is caused by: | |
| # atomate2[strict,tests] 0.0.1 depends on pymatgen>=2023.10.4 | |
| # atomate2[strict,tests] 0.0.1 depends on pymatgen==2023.10.4; extra == "strict" | |
| # ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts | |
| # chgnet 0.2.1 depends on pymatgen>=2023.5.31 | |
| # emmet-core 0.70.0 depends on pymatgen>=2023.10.11 | |
| run: | | |
| python -m pip install --upgrade pip | |
| # ase needed to get FrechetCellFilter used by ML force fields | |
| pip install git+https://gitlab.com/ase/ase | |
| pip install .[strict,tests] | |
| - name: Test | |
| env: | |
| MP_API_KEY: ${{ secrets.MP_API_KEY }} | |
| run: pytest --cov=atomate2 --cov-report=xml | |
| - uses: codecov/codecov-action@v1 | |
| if: matrix.python-version == '3.10' && github.repository == 'materialsproject/atomate2' | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./coverage.xml | |
| docs: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.10" | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| # ase needed to get FrechetCellFilter used by ML force fields | |
| pip install git+https://gitlab.com/ase/ase | |
| pip install .[strict,docs] | |
| - name: Build | |
| run: sphinx-build docs docs_build | |
| automerge: | |
| needs: [lint, test, docs] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| pull-requests: write | |
| contents: write | |
| steps: | |
| - uses: fastify/github-action-merge-dependabot@v3 |