improve: ase try to get virials from different sources #1298
Workflow file for this run
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| name: Python package | |
| on: | |
| - push | |
| - pull_request | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ["3.7", "3.8", "3.12"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| # set up conda | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - run: curl -LsSf https://astral.sh/uv/install.sh | sh | |
| - name: Install dependencies | |
| run: uv pip install --system .[amber,ase,pymatgen] coverage ./tests/plugin rdkit openbabel-wheel | |
| - name: Test | |
| run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report | |
| - name: Run codecov | |
| uses: codecov/codecov-action@v4 | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
| pass: | |
| needs: [build] | |
| runs-on: ubuntu-latest | |
| if: always() | |
| steps: | |
| - name: Decide whether the needed jobs succeeded or failed | |
| uses: re-actors/alls-green@release/v1 | |
| with: | |
| jobs: ${{ toJSON(needs) }} |