renkin 0.2.0

Ultra-fast retrosynthesis engine for computer-aided synthesis planning (CASP) — pure Rust, WASM-ready, Python bindings via PyO3
Documentation 
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name: Release

on:
  push:
    tags:
      - 'v*'

jobs:
  # ── Python wheels (5 targets) ─────────────────────────────────────────────
  build-wheels:
    name: Wheel · ${{ matrix.target }} (${{ matrix.os }})
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        include:
          - os: ubuntu-latest
            target: x86_64
            manylinux: auto
          - os: ubuntu-latest
            target: aarch64
            manylinux: auto
          - os: macos-latest      # Apple Silicon
            target: aarch64
          - os: windows-latest
            target: x86_64
    steps:
      - uses: actions/checkout@v4
      - uses: PyO3/maturin-action@v1
        with:
          command: build
          args: --release --features python --out dist --find-interpreter
          target: ${{ matrix.target }}
          manylinux: ${{ matrix.manylinux }}
      - uses: actions/upload-artifact@v4
        with:
          name: wheels-${{ matrix.os }}-${{ matrix.target }}
          path: dist/

  # ── Source distribution ───────────────────────────────────────────────────
  build-sdist:
    name: Source distribution
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - uses: PyO3/maturin-action@v1
        with:
          command: sdist
          args: --out dist
      - uses: actions/upload-artifact@v4
        with:
          name: wheels-sdist
          path: dist/

  # ── Publish to PyPI ───────────────────────────────────────────────────────
  publish-pypi:
    name: Publish → PyPI
    needs: [build-wheels, build-sdist]
    runs-on: ubuntu-latest
    environment: pypi
    permissions:
      id-token: write
    steps:
      - uses: actions/download-artifact@v4
        with:
          pattern: wheels-*
          merge-multiple: true
          path: dist/
      - run: ls -lh dist/
      - uses: pypa/gh-action-pypi-publish@release/v1
        with:
          packages-dir: dist/
          password: ${{ secrets.PYPI_TOKEN }}
          skip-existing: true

  # ── Publish to npm (WASM) ─────────────────────────────────────────────────
  publish-npm:
    name: Publish → npm
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - uses: dtolnay/rust-toolchain@stable
        with:
          targets: wasm32-unknown-unknown
      - uses: Swatinem/rust-cache@v2
      - name: Install wasm-pack
        run: curl https://rustwasm.github.io/wasm-pack/installer/init.sh -sSf | sh
      - run: wasm-pack build --target web --no-default-features
      - uses: actions/setup-node@v4
        with:
          node-version: '22'
          registry-url: 'https://registry.npmjs.org'
      - name: Publish (skip if already published)
        working-directory: pkg
        run: |
          VERSION=$(node -p "require('./package.json').version")
          if npm view "renkin@${VERSION}" version 2>/dev/null; then
            echo "renkin@${VERSION} already published, skipping"
          else
            npm publish --access public
          fi
        env:
          NODE_AUTH_TOKEN: ${{ secrets.NPM_TOKEN }}

  # ── Publish to crates.io ──────────────────────────────────────────────────
  publish-crates:
    name: Publish → crates.io
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - uses: dtolnay/rust-toolchain@stable
      - uses: Swatinem/rust-cache@v2
      - run: cargo publish --token ${{ secrets.CARGO_REGISTRY_TOKEN }} || true