Change default oxidation states from SMACT14 to ICSD24 #516
Workflow file for this run
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| name: SMACT CI | |
| on: | |
| pull_request: | |
| push: | |
| branches: | |
| - master | |
| jobs: | |
| qa: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: pre-commit/[email protected] | |
| test: | |
| needs: qa | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.10", "3.11", "3.12"] | |
| os: [ubuntu-latest, macos-latest, windows-latest] | |
| runs-on: ${{matrix.os}} | |
| steps: | |
| - name: Checkout repository | |
| 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: pyproject.toml | |
| - name: Install dependencies | |
| run: | | |
| pip install uv | |
| uv pip install -e ".[optional,dev]" --system | |
| - name: Run tests and collect coverage | |
| env: | |
| MP_API_KEY: ${{ secrets.MP_API_KEY }} | |
| run: python -m pytest --cov=smact --cov-report=xml -v | |
| - name: Upload coverage reports to CodeCov | |
| uses: codecov/codecov-action@v5 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| #files: ./coverage.xml | |
| fail_ci_if_error: False | |
| env_vars: OS,PYTHON | |
| verbose: true |