change the second tight relaxation force convergence criteria from -1… #9
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| name: testing | |
| on: | |
| push: | |
| branches: [main] | |
| tags: ["v*"] | |
| pull_request: | |
| workflow_dispatch: | |
| repository_dispatch: | |
| types: [pymatgen-ci-trigger] | |
| 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: ${{ matrix.python-version }} | |
| - name: Install enumlib | |
| run: | | |
| cd .. | |
| git clone --recursive https://github.com/msg-byu/enumlib.git | |
| cd enumlib/symlib/src | |
| export F90=gfortran | |
| make | |
| cd ../../src | |
| make enum.x | |
| sudo mv enum.x /usr/local/bin/ | |
| cd .. | |
| sudo cp aux_src/makeStr.py /usr/local/bin/ | |
| continue-on-error: true # This is not critical to succeed. | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| mkdir -p ~/.abinit/pseudos | |
| cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos | |
| # ase needed to get FrechetCellFilter used by ML force fields | |
| pip install git+https://gitlab.com/ase/ase | |
| pip install .[strict,tests,abinit] | |
| pip install torch-runstats | |
| pip install --no-deps nequip==0.5.6 | |
| - name: Install pymatgen from master if triggered by pymatgen repo dispatch | |
| if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' | |
| run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' | |
| - 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 |