Implements automated wheel building and PyPI deployment following the cibuildwheel deployment pattern.

Changes

• .github/workflows/build-pynec-wheels.yml: GitHub Actions workflow for PyNEC package with three jobs:

  • build_wheels: Builds wheels for PyNEC on Linux x86_64, macOS Intel, and macOS ARM for Python 3.9-3.12
  • build_sdist: Builds source distribution for PyNEC
  • upload_pypi: Deploys to PyPI on release publications using trusted publishing (OIDC)

• .github/workflows/build-necpp-wheels.yml: GitHub Actions workflow for necpp package with three jobs:

  • build_wheels: Builds wheels for necpp on Linux x86_64, macOS Intel, and macOS ARM for Python 3.9-3.12
  • build_sdist: Builds source distribution for necpp
  • upload_pypi: Deploys to PyPI on release publications using trusted publishing (OIDC)

• necpp/pyproject.toml: Adds modern build system configuration (PyNEC already had one)

Build Pipeline

Each workflow independently handles the complex build requirements:

1. Initializes necpp_src submodule
2. Runs autotools (make -f Makefile.git && ./configure --without-lapack)
3. Generates SWIG wrappers for the respective package
4. Creates symlinks for necpp_src in package directory
5. Invokes cibuildwheel with appropriate platform settings

Benefits of Separate Workflows

• Independent CI runs for each package
• Easier to manage and debug individual package builds
• Can be triggered independently via workflow_dispatch
• Clearer artifact naming for each package

Prerequisites for Deployment

Configure the pypi environment in repository settings and set up PyPI trusted publishing before the first release. Each workflow can be manually triggered independently via Actions tab for testing.

Scope Limitations

• Python 3.8 excluded (reached EOL October 2024)
• Windows builds not included (autotools compatibility; can be added separately if needed)
• musllinux builds skipped (autotools configure limitations)

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