[ENH] Add Robles-Bartolotti and Gunnarsson-Lundqvist electronegativities #425
Workflow file for this run
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| name: Test and build mendeleev package | |
| env: | |
| POETRY_VERSION: 1.8.2 | |
| on: | |
| push: | |
| branches: [master] | |
| tags: [v*] | |
| pull_request: | |
| branches: [master] | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} | |
| cancel-in-progress: true | |
| jobs: | |
| test: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, macos-latest, windows-latest] | |
| python-version: [3.8, 3.9, "3.10", "3.11", "3.12"] | |
| defaults: | |
| run: | |
| shell: bash | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install and configure Poetry | |
| uses: snok/install-poetry@v1 | |
| with: | |
| version: ${{ env.POETRY_VERSION }} | |
| virtualenvs-create: true | |
| virtualenvs-in-project: true | |
| - name: Cache dependencies | |
| id: cache-deps | |
| uses: actions/cache@v4 | |
| with: | |
| path: ./.venv | |
| key: pydeps-${{ matrix.os }}-python${{ matrix.python-version }}-${{ hashFiles('poetry.lock') }} | |
| - name: Install dependencies | |
| if: steps.cache-deps.outputs.cache-hit != 'true' | |
| run: poetry install --with vis --no-interaction -v | |
| - name: Lint and format with ruff | |
| uses: pre-commit/action@v3.0.1 | |
| - name: Test with pytest | |
| run: poetry run pytest | |
| deploy: | |
| needs: test | |
| runs-on: ubuntu-latest | |
| name: Build and publish the package to PYPI | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.10 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.10" | |
| - name: Install pypa/build | |
| run: python -m pip install build --user | |
| - name: Build a binary wheel and a source tarball | |
| run: python -m build --sdist --wheel --outdir dist/ . | |
| - name: Publish distribution to PyPI | |
| if: startsWith(github.ref, 'refs/tags') | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| password: ${{ secrets.PYPI_API_TOKEN }} | |
| verbose: true |