Added the the Hartree and Bohr value in SI, and defined the atomic units to GPa conversion. #89
Workflow file for this run
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| name: ci | |
| on: [push, pull_request] | |
| jobs: | |
| pre-commit: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Install Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.9' | |
| cache: 'pip' | |
| cache-dependency-path: pyproject.toml | |
| - name: Install Python package and dependencies | |
| run: pip install -e .[dev] | |
| - name: Run pre-commit | |
| run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 ) | |
| tests: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ['3.8', '3.9', '3.10', '3.11'] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Install Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: 'pip' | |
| cache-dependency-path: pyproject.toml | |
| - name: Install Python package and dependencies | |
| run: pip install -e .[dev] | |
| - name: Run pytest | |
| run: pytest -sv --cov=qe_tools --cov-config=.coveragerc tests | |
| - name: Run codecov | |
| run: codecov |