Changed the uhf value when xtb calculates with lanthanides (#60) #5
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - main | |
| paths-ignore: | |
| - "docs/**" | |
| - "assets/**" | |
| - "*.md" | |
| - "*.rst" | |
| - "mindlessgen.toml" | |
| pull_request: | |
| branches: | |
| - main | |
| paths-ignore: | |
| - "docs/**" | |
| - "assets/**" | |
| - "*.md" | |
| - "*.rst" | |
| - "mindlessgen.toml" | |
| workflow_dispatch: | |
| jobs: | |
| # Run linting and formatting with and static type checking with mypy | |
| static-tests: | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.12"] | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install linter and formatter | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install ruff==0.5.7 | |
| - name: Run ruff linting | |
| run: ruff check --no-fix | |
| - name: Run ruff format | |
| run: ruff format --check | |
| - name: Install project and all dev dependencies | |
| run: pip install -e ".[dev]" | |
| - name: Run mypy | |
| run: mypy . | |
| # Run unittests with tox | |
| tox: | |
| needs: static-tests | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, windows-latest, macos-latest] | |
| python-version: ["3.10", "3.11", "3.12"] | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install tox | |
| # with '-e py' tox runs the python version of the current environment | |
| - name: Unittests with tox | |
| run: tox -e py | |
| # Coverage does not work for private repos | |
| # - name: Upload coverage to Codecov | |
| # uses: codecov/codecov-action@v4 | |
| # if: matrix.python-version == '3.12' && matrix.os == 'ubuntu-latest' | |
| # with: | |
| # files: ./coverage.xml # optional |