Add nequip calculator to PESCalculator matcalc/utils.py #296
Workflow file for this run
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| name: Testing | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| branches: [main] | |
| release: | |
| types: [published] | |
| workflow_dispatch: | |
| inputs: | |
| task: | |
| type: choice | |
| options: [tests, release] | |
| default: tests | |
| description: Only run tests or release a new version to PyPI after tests pass. | |
| jobs: | |
| test: | |
| strategy: | |
| max-parallel: 20 | |
| matrix: | |
| python-version: ["3.10"] | |
| runs-on: ubuntu-latest | |
| env: | |
| PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: python | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: "**/requirements.txt" | |
| - name: Install dependencies | |
| run: | | |
| pip install git+https://github.com/materialsvirtuallab/maml.git | |
| pip install -e '.[models,ci,phonon]' | |
| - name: pytest | |
| run: | | |
| pytest --cov=matcalc tests --color=yes | |
| - name: Upload coverage reports to Codecov | |
| uses: codecov/codecov-action@v4 | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
| build: | |
| needs: test | |
| if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release') | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| name: Install Python | |
| with: | |
| python-version: "3.11" | |
| - run: python -m pip install build | |
| - name: Build sdist | |
| run: | | |
| python -m build --sdist | |
| python -m build --wheel | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| path: dist/*.* | |
| release: | |
| needs: build | |
| if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release') | |
| runs-on: ubuntu-latest | |
| permissions: | |
| # For pypi trusted publishing | |
| id-token: write | |
| steps: | |
| - name: Set up Python 3.11 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.11 | |
| - name: Get build artifacts | |
| uses: actions/download-artifact@v4 | |
| with: | |
| name: artifact | |
| path: dist | |
| - name: Publish to PyPi | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| skip-existing: true | |
| verbose: true |