build_wheel.yml

name: Build and upload to PyPI

on:
  push:
    branches-ignore:
      - "gh-readonly-queue/**"
  pull_request:
  merge_group:

concurrency:
  group: ${{ github.workflow }}-${{ github.ref || github.run_id }}
  cancel-in-progress: true

jobs:
  determine-arm64-runner:
    runs-on: ubuntu-latest
    permissions: read-all
    outputs:
      runner: ${{ steps.set-runner.outputs.runner }}
    steps:
      - name: Determine which runner to use for ARM64 build
        id: set-runner
        run: |
          if [ "${{ github.repository_owner }}" == "deepmodeling" ]; then
            echo "runner=[\"Linux\",\"ARM64\"]" >> $GITHUB_OUTPUT
          else
            echo "runner=\"ubuntu-latest\"" >> $GITHUB_OUTPUT
          fi

  build_wheels:
    name: Build wheels for cp${{ matrix.python }}-${{ matrix.platform_id }}
    needs: determine-arm64-runner
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        include:
          # linux-64
          - os: ubuntu-latest
            python: 311
            platform_id: manylinux_x86_64
            dp_variant: cuda
            cuda_version: 12.2
          - os: ubuntu-latest
            python: 311
            platform_id: manylinux_x86_64
            dp_variant: cuda
            cuda_version: 11.8
            dp_pkg_name: deepmd-kit-cu11
          # macos-x86-64
          - os: macos-13
            python: 311
            platform_id: macosx_x86_64
            dp_variant: cpu
          # macos-arm64
          - os: macos-14
            python: 311
            platform_id: macosx_arm64
            dp_variant: cpu
          # win-64
          - os: windows-2019
            python: 311
            platform_id: win_amd64
            dp_variant: cpu
          # linux-aarch64
          - os: ${{ fromJson(needs.determine-arm64-runner.outputs.runner) }}
            python: 310
            platform_id: manylinux_aarch64
            dp_variant: cpu
    steps:
      - uses: actions/checkout@v4
        with:
          # https://github.com/pypa/setuptools_scm/issues/480
          fetch-depth: 0
      - uses: docker/setup-qemu-action@v3
        name: Setup QEMU
        if: matrix.platform_id == 'manylinux_aarch64' && matrix.os == 'ubuntu-latest'
      # detect version in advance. See #3168
      - uses: actions/setup-python@v5
        name: Install Python
        with:
          python-version: '3.11'
          cache: 'pip'
        if: matrix.dp_pkg_name == 'deepmd-kit-cu11'
      - run: |
          python -m pip install setuptools_scm
          python -c "from setuptools_scm import get_version;print('SETUPTOOLS_SCM_PRETEND_VERSION_FOR_DEEPMD-KIT-CU11='+get_version())" >> $GITHUB_ENV
        if: matrix.dp_pkg_name == 'deepmd-kit-cu11'
      - name: Build wheels
        uses: pypa/cibuildwheel@v2.16
        env:
          CIBW_BUILD_VERBOSITY: 1
          CIBW_ARCHS: all
          CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
          DP_VARIANT: ${{ matrix.dp_variant }}
          CUDA_VERSION: ${{ matrix.cuda_version }}
          DP_PKG_NAME: ${{ matrix.dp_pkg_name }}
      - uses: actions/upload-artifact@v4
        with:
          name: cibw-cp${{ matrix.python }}-${{ matrix.platform_id }}-cu${{ matrix.cuda_version }}-${{ strategy.job-index }}
          path: ./wheelhouse/*.whl
  build_sdist:
    name: Build source distribution
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
        with:
          fetch-depth: 0
      - uses: actions/setup-python@v5
        name: Install Python
        with:
          python-version: '3.11'
          cache: 'pip'
      - run: python -m pip install build
      - name: Build sdist
        run: python -m build --sdist

      - uses: actions/upload-artifact@v4
        with:
          name: cibw-sdist
          path: dist/*.tar.gz

  upload_pypi:
    needs: [build_wheels, build_sdist]
    runs-on: ubuntu-latest
    permissions:
      # IMPORTANT: this permission is mandatory for trusted publishing
      id-token: write
    if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags/v')
    steps:
      - uses: actions/download-artifact@v4
        with:
          pattern: cibw-*
          path: dist
          merge-multiple: true
      - uses: pypa/gh-action-pypi-publish@release/v1

  build_docker:
    # use the already built wheels to build docker
    needs: [build_wheels]
    runs-on: ubuntu-latest
    strategy:
      fail-fast: false
      matrix:
        include:
          - variant: ""
            cuda_version: "12"
          - variant: "_cu11"
            cuda_version: "11"
    steps:
      - uses: actions/checkout@v4
      - uses: actions/download-artifact@v4
        with:
          path: source/install/docker/dist
          merge-multiple: true
      - name: Log in to the Container registry
        uses: docker/login-action@v3
        with:
          registry: ghcr.io
          username: ${{ github.actor }}
          password: ${{ secrets.GITHUB_TOKEN }}

      - name: Extract metadata (tags, labels) for Docker
        id: meta
        uses: docker/metadata-action@v5
        with:
          images: ghcr.io/deepmodeling/deepmd-kit

      - name: Build and push Docker image
        uses: docker/build-push-action@v5
        with:
          context: source/install/docker
          push: ${{ github.repository_owner == 'deepmodeling' && github.event_name == 'push' && github.actor != 'dependabot[bot]' }}
          tags: ${{ steps.meta.outputs.tags }}${{ matrix.variant }}
          labels: ${{ steps.meta.outputs.labels }}
          build-args: |
            VARIANT=${{ matrix.variant }}
            CUDA_VERSION=${{ matrix.cuda_version }}

  build_pypi_index:
    needs: [build_wheels, build_sdist]
    runs-on: ubuntu-latest
    steps:
      - uses: actions/download-artifact@v4
        with:
          path: dist/packages
          merge-multiple: true
      - uses: actions/setup-python@v5
        name: Install Python
        with:
          python-version: '3.11'
      - run: pip install dumb-pypi
      - run: |
          ls dist/packages > package_list.txt
          dumb-pypi --output-dir dist --packages-url ../../packages --package-list package_list.txt --title "DeePMD-kit Developed Packages"
      - name: Upload Pages artifact
        uses: actions/upload-pages-artifact@v3
        with:
          path: dist
  deploy_pypi_index:
    needs: build_pypi_index
    permissions:
      pages: write
      id-token: write
    environment:
      name: github-pages
      url: ${{ steps.deployment.outputs.page_url }}
    runs-on: ubuntu-latest
    if: github.event_name == 'push' && github.ref == 'refs/heads/devel' && github.repository_owner == 'deepmodeling'
    steps:
      - name: Deploy to GitHub Pages
        id: deployment
        uses: actions/deploy-pages@v4

  pass:
    name: Pass testing build wheels
    needs: [build_wheels, build_sdist, build_docker, build_pypi_index]
    runs-on: ubuntu-latest
    if: always()
    steps:
    - name: Decide whether the needed jobs succeeded or failed
      uses: re-actors/alls-green@release/v1
      with:
        jobs: ${{ toJSON(needs) }}