pdbrust 0.7.0

A comprehensive Rust library for parsing and analyzing Protein Data Bank (PDB) files
Documentation 
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name: Python Wheels

on:
  push:
    tags:
      - 'v*'
  pull_request:
    paths:
      - 'pdbrust-python/**'
      - '.github/workflows/python-publish.yml'
  workflow_dispatch:

permissions:
  contents: read

jobs:
  # Build wheels for Linux
  linux:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        target: [x86_64, aarch64]
    steps:
      - uses: actions/checkout@v4

      - uses: actions/setup-python@v5
        with:
          python-version: '3.12'

      - name: Build wheels
        uses: PyO3/maturin-action@v1
        with:
          target: ${{ matrix.target }}
          # Use 'core' features for Linux (no RCSB to avoid OpenSSL issues)
          args: --release --out dist -i 3.9 3.10 3.11 3.12 3.13 --manifest-path pdbrust-python/Cargo.toml --no-default-features --features core
          sccache: 'true'
          manylinux: auto

      - name: Upload wheels
        uses: actions/upload-artifact@v4
        with:
          name: wheels-linux-${{ matrix.target }}
          path: dist

  # Build wheels for macOS (full features including RCSB)
  macos:
    runs-on: macos-latest
    strategy:
      matrix:
        target: [x86_64, aarch64]
    steps:
      - uses: actions/checkout@v4

      - uses: actions/setup-python@v5
        with:
          python-version: '3.12'

      - name: Build wheels
        uses: PyO3/maturin-action@v1
        with:
          target: ${{ matrix.target }}
          args: --release --out dist -i 3.9 3.10 3.11 3.12 3.13 --manifest-path pdbrust-python/Cargo.toml --features full
          sccache: 'true'

      - name: Upload wheels
        uses: actions/upload-artifact@v4
        with:
          name: wheels-macos-${{ matrix.target }}
          path: dist

  # Build wheels for Windows (full features including RCSB)
  windows:
    runs-on: windows-latest
    strategy:
      matrix:
        target: [x64]
    steps:
      - uses: actions/checkout@v4

      - uses: actions/setup-python@v5
        with:
          python-version: '3.12'
          architecture: ${{ matrix.target }}

      - name: Build wheels
        uses: PyO3/maturin-action@v1
        with:
          target: ${{ matrix.target }}
          # Skip Python 3.9 on Windows due to PyO3 generate-import-lib requirement
          args: --release --out dist -i 3.10 3.11 3.12 3.13 --manifest-path pdbrust-python/Cargo.toml --features full
          sccache: 'true'

      - name: Upload wheels
        uses: actions/upload-artifact@v4
        with:
          name: wheels-windows-${{ matrix.target }}
          path: dist

  # Build source distribution
  sdist:
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4

      - name: Build sdist
        uses: PyO3/maturin-action@v1
        with:
          command: sdist
          args: --out dist --manifest-path pdbrust-python/Cargo.toml
        continue-on-error: true  # sdist may fail due to workspace README conflict

      - name: Upload sdist
        uses: actions/upload-artifact@v4
        with:
          name: wheels-sdist
          path: dist
        if: success()

  # Publish to PyPI on tag push
  publish:
    name: Publish to PyPI
    runs-on: ubuntu-latest
    if: startsWith(github.ref, 'refs/tags/v')
    needs: [linux, macos, windows]
    permissions:
      id-token: write  # For trusted publishing
    steps:
      - name: Download all wheels
        uses: actions/download-artifact@v4
        with:
          pattern: wheels-*
          path: dist
          merge-multiple: true

      - name: List wheels
        run: ls -la dist/

      - name: Publish to PyPI
        uses: pypa/gh-action-pypi-publish@release/v1
        with:
          verbose: true