publish_cuda_plugin.yml

name: Publish pyscfad-cuda-plugin

on:
  release:
    types:
      - released
  workflow_dispatch:
    inputs:
      build_x86_64:
        description: "Build x86_64 wheels"
        type: boolean
        default: true
      build_aarch64:
        description: "Build aarch64 wheels"
        type: boolean
        default: true

jobs:
  build_wheel_linux:
    runs-on: ubuntu-latest

    strategy:
      fail-fast: false
      matrix:
        arch: [x86_64, aarch64]
        py: ['3.11', '3.12', '3.13', '3.14']

    steps:
      - uses: actions/checkout@v5

      - name: Decide whether to build
        id: decide
        shell: bash
        run: |
          should_build=false

          if [ "${{ github.event_name }}" = "release" ]; then
            # On release: always build all matrix combinations
            should_build=true
          elif [ "${{ github.event_name }}" = "workflow_dispatch" ]; then
            if [ "${{ matrix.arch }}" = "x86_64" ] && [ "${{ inputs.build_x86_64 }}" = "true" ]; then
              should_build=true
            elif [ "${{ matrix.arch }}" = "aarch64" ] && [ "${{ inputs.build_aarch64 }}" = "true" ]; then
              should_build=true
            fi
          fi

          echo "should_build=$should_build" >> "$GITHUB_OUTPUT"

      - name: Set up QEMU
        if: ${{ steps.decide.outputs.should_build == 'true' }}
        uses: docker/setup-qemu-action@v3
        with:
          platforms: all

      - name: Set up Docker Buildx
        if: ${{ steps.decide.outputs.should_build == 'true' }}
        uses: docker/setup-buildx-action@v3

      - name: Build ${{ matrix.arch }} wheel for Python ${{ matrix.py }}
        if: ${{ steps.decide.outputs.should_build == 'true' }}
        run: |
          ARCH=${{ matrix.arch }}
          PY=${{ matrix.py }}
          TAG=${PY/./}

          if [ "$ARCH" = "x86_64" ]; then
            IMAGE=quay.io/pypa/manylinux_2_28_x86_64
            BAZEL_URL=https://github.com/bazelbuild/bazelisk/releases/latest/download/bazelisk-linux-amd64
            PLATFORM_ARG=""
          else
            IMAGE=quay.io/pypa/manylinux_2_28_aarch64
            BAZEL_URL=https://github.com/bazelbuild/bazelisk/releases/latest/download/bazelisk-linux-arm64
            PLATFORM_ARG="--platform linux/arm64"
          fi

          docker run --rm $PLATFORM_ARG \
            -v ${{ github.workspace }}:/project \
            -w /project \
            "$IMAGE" \
            bash -lc "
              yum install -y curl
              curl -Lo /usr/local/bin/bazel $BAZEL_URL
              chmod +x /usr/local/bin/bazel

              /opt/python/cp${TAG}-cp${TAG}/bin/pip install --no-cache-dir --upgrade pip setuptools wheel auditwheel
              ln -sf /opt/python/cp${TAG}-cp${TAG}/bin/python3 /usr/local/bin/python3

              cd /project/pyscfadlib

              if [ \"$ARCH\" = \"aarch64\" ]; then
                python3 build/build.py build --python_version=${PY} --target_cpu=aarch64
              else
                python3 build/build.py build --python_version=${PY}
              fi

              mkdir -p wheelhouse
              auditwheel repair dist/*cp${TAG}*.whl -w wheelhouse/
            "

      - name: Upload wheel
        if: ${{ steps.decide.outputs.should_build == 'true' }}
        uses: actions/upload-artifact@v4
        with:
          name: cuda_plugin_${{ matrix.arch }}_${{ matrix.py }}
          path: pyscfadlib/wheelhouse/*.whl
          overwrite: true

  publish_pypi_linux:
    needs: build_wheel_linux
    if: always()
    runs-on: ubuntu-latest
    environment: release
    permissions:
      id-token: write

    steps:
      - name: Download wheels
        uses: actions/download-artifact@v4
        with:
          path: dist
          merge-multiple: true

      - run: ls -R dist

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