Add write support for molden #4917
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| name: Build Wheels | |
| # adapted from https://github.com/pypa/cibuildwheel/blob/main/examples/github-deploy.yml | |
| on: | |
| workflow_dispatch: | |
| pull_request: | |
| push: | |
| release: | |
| types: | |
| - published | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref }} | |
| cancel-in-progress: true | |
| env: | |
| # builds to skip (e.g. skip 32-bit windows) | |
| CIBW_SKIP: "*-manylinux_i686 *-win32" | |
| # Need to do some setup before repairing the wheel on linux... | |
| CIBW_REPAIR_WHEEL_COMMAND_LINUX: bash scripts/github-actions/repair_command_linux.sh | |
| CIBW_BEFORE_ALL_LINUX: bash scripts/github-actions/repair-linux.sh | |
| # Specify eigen location for windows | |
| CIBW_ENVIRONMENT_WINDOWS: "EXTRA_CMAKE_ARGS=-DEIGEN3_INCLUDE_DIR:PATH=/c/eigen" | |
| # Run tests | |
| CIBW_TEST_REQUIRES: pytest | |
| # Run a very simple test to make sure the wheels are working | |
| CIBW_TEST_COMMAND: pytest {project}/scripts/github-actions/simple_test.py | |
| # We can't currently test Mac arm64 builds on x64 | |
| CIBW_TEST_SKIP: "*_arm64" | |
| # Use bash by default for the run command | |
| defaults: | |
| run: | |
| shell: bash | |
| jobs: | |
| build_wheels: | |
| name: Build wheels for ${{ matrix.os }} | |
| runs-on: ${{ matrix.runs-on }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - os: linux-intel | |
| runs-on: ubuntu-latest | |
| - os: linux-arm | |
| runs-on: ubuntu-24.04-arm | |
| - os: windows-intel | |
| runs-on: windows-latest | |
| #- os: windows-arm | |
| # runs-on: windows-11-arm | |
| - os: macos-intel | |
| # macos-15-intel is the last x86_64 runner | |
| runs-on: macos-15-intel | |
| - os: macos-arm | |
| # macos-14+ (including latest) are ARM64 runners | |
| runs-on: macos-latest | |
| #- os: pyodide | |
| # runs-on: ubuntu-latest | |
| # platform: pyodide | |
| steps: | |
| - uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2 | |
| with: | |
| # Grab the whole history so that setuptools-scm can see the tags and | |
| # give it a correct version even on non-tag push. | |
| fetch-depth: 0 | |
| - name: Install dependencies | |
| run: . ./scripts/github-actions/install.sh | |
| - name: Build wheels | |
| uses: pypa/cibuildwheel@298ed2fb2c105540f5ed055e8a6ad78d82dd3a7e # v3.3.1 | |
| env: | |
| CIBW_PLATFORM: ${{ matrix.platform || 'auto' }} | |
| CIBW_ARCHS: ${{ matrix.archs || 'auto' }} | |
| - uses: actions/upload-artifact@b7c566a772e6b6bfb58ed0dc250532a479d7789f # v6.0.0 | |
| with: | |
| name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }} | |
| path: ./wheelhouse/*.whl | |
| build_sdist: | |
| name: Build source distribution | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2 | |
| with: | |
| # Grab the whole history so that setuptools-scm can see the tags and | |
| # give it a correct version even on non-tag push. | |
| fetch-depth: 0 | |
| - name: Build sdist | |
| run: pipx run build --sdist | |
| - uses: actions/upload-artifact@b7c566a772e6b6bfb58ed0dc250532a479d7789f # v6.0.0 | |
| with: | |
| name: cibw-sdist | |
| path: dist/*.tar.gz | |
| upload_pypi: | |
| needs: [build_wheels, build_sdist] | |
| name: Upload wheels to PyPI | |
| runs-on: ubuntu-latest | |
| environment: | |
| name: pypi | |
| url: https://pypi.org/p/avogadro | |
| permissions: | |
| id-token: write | |
| if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags/') | |
| steps: | |
| - uses: actions/download-artifact@37930b1c2abaa49bbe596cd826c3c89aef350131 # v7.0.0 | |
| with: | |
| # unpacks all CIBW artifacts into dist/ | |
| pattern: cibw-* | |
| path: dist | |
| merge-multiple: true | |
| - uses: pypa/gh-action-pypi-publish@ed0c53931b1dc9bd32cbe73a98c7f6766f8a527e # v1.13.0 | |
| with: | |
| password: ${{ secrets.pypi_api_token }} |