Add magnetic orderings workflow (#432) #28
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: 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 }} | |
| - 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: 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 |