publish.yml

name: Publish

on:
  release:
    types:
      # Note: editing the prerelease then marking as release does not trigger
      # this pipeline
      # - prereleased
      - released
  workflow_dispatch:

jobs:
  release-pypi-linux:
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v3
      - name: Build wheels
        run: |
            docker run --rm -v ${{ github.workspace }}:/src/pyscf pyscf/pyscf-pypa-env:latest \
            bash /src/pyscf/docker/pypa-env/build-wheels.sh
      - name: List available wheels
        run: |
          ls ${{ github.workspace }}/linux-wheels
      - name: Publish to PyPI
        # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags')
        uses: pypa/gh-action-pypi-publish@release/v1
        with:
          user: __token__
          #password: ${{ secrets.PYPI_TEST_API_TOKEN }}
          #repository_url: https://test.pypi.org/legacy/
          password: ${{ secrets.PYPI_API_TOKEN }}
          packages-dir: ${{ github.workspace }}/linux-wheels
          verbose: true

  release-pypi-aarch64:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        pyver: [cp39-cp39]
      fail-fast: false
    env:
      img: quay.io/pypa/manylinux2014_aarch64:2023-03-12-25fd859
    steps:
    - name: Checkout
      uses: actions/checkout@v3
    - name: Set up QEMU
      id: qemu
      uses: docker/setup-qemu-action@v2
    - name: Build Wheel
      run: |
            docker run --rm -v ${{ github.workspace }}:/src/pyscf:rw --workdir=/src/pyscf \
            ${{ env.img }} \
            bash -exc '/opt/python/${{ matrix.pyver }}/bin/pip install --upgrade pip setuptools && \
            yum install -y epel-release && \
            yum-config-manager --enable epel && \
            yum install -y openblas-devel gcc && \
            export src=${GITHUB_WORKSPACE:-/src/pyscf} && \
            export dst=${GITHUB_WORKSPACE:-/src/pyscf}/linux-wheels && \
            export CMAKE_CONFIGURE_ARGS="-DWITH_F12=OFF" && \
            mkdir -p /root/wheelhouse $src/linux-wheels && \
            sed -i "/            if basename(fn) not in needed_libs:/s/basename.*libs/1/" /opt/_internal/pipx/venvs/auditwheel/lib/python*/site-packages/auditwheel/wheel_abi.py && \
            /opt/python/${{ matrix.pyver }}/bin/pip wheel -v --no-deps --no-clean -w /root/wheelhouse $src && \
            export whl=`ls /root/wheelhouse/pyscf-*-linux_*.whl` && \
            auditwheel -v repair "$whl" --lib-sdir /lib -w $dst'
    - name: List available wheels
      run: |
        ls ${{ github.workspace }}/linux-wheels
    - name: Publish to PyPI
      # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags')
      uses: pypa/gh-action-pypi-publish@release/v1
      with:
        user: __token__
        #password: ${{ secrets.PYPI_TEST_API_TOKEN }}
        #repository_url: https://test.pypi.org/legacy/
        password: ${{ secrets.PYPI_API_TOKEN }}
        packages-dir: ${{ github.workspace }}/linux-wheels
        verbose: true

  release-pypi-sdist:
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v3
      - name: Build sdist
        run: |
          python3 setup.py sdist
      - name: List available sdist
        run: |
          ls ${{ github.workspace }}/dist
      - name: Publish to PyPI
        # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags')
        uses: pypa/gh-action-pypi-publish@release/v1
        with:
          user: __token__
          #password: ${{ secrets.PYPI_TEST_API_TOKEN }}
          #repository_url: https://test.pypi.org/legacy/
          password: ${{ secrets.PYPI_API_TOKEN }}
          packages-dir: ${{ github.workspace }}/dist
          verbose: true

  release-pypi-macos-x86:
    name: Build wheels for macos
    runs-on: macosx_x86_64
    steps:
      - uses: actions/checkout@v3
      - name: Build wheels
        uses: pypa/cibuildwheel@v2.14.1
        env:
          CIBW_BUILD: cp311-macosx_x86_64
          CIBW_BUILD_VERBOSITY: "1"
          CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF"
        with:
          output-dir: mac-wheels
      - name: List available wheels
        run: |
            ls mac-wheels
      - name: Publish to PyPI
        run: |
            pip install twine
            export TWINE_USERNAME=__token__
            export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
            twine upload --verbose mac-wheels/*

  release-pypi-macos-arm64:
    name: Build wheels for Apple M chips
    runs-on: macosx_x86_64
    steps:
      - uses: actions/checkout@v3
      - name: Build wheels
        uses: pypa/cibuildwheel@v2.14.1
        env:
          CIBW_BUILD: cp311-macosx_arm64
          CIBW_BUILD_VERBOSITY: "1"
          CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF"
          CMAKE_OSX_ARCHITECTURES: arm64
        with:
          output-dir: mac-wheels
      - name: List available wheels
        run: |
            ls mac-wheels
      - name: Publish to PyPI
        run: |
            pip install twine
            export TWINE_USERNAME=__token__
            export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
            twine upload --verbose mac-wheels/*

  release-conda-linux:
    runs-on: ubuntu-latest
    strategy:
      fail-fast: false
    steps:
      - uses: actions/checkout@v3
      - name: Setup conda
        uses: s-weigand/setup-conda@v1
        with:
          update-conda: true
          conda-channels: anaconda, conda-forge
      - run: conda --version
      - run: which python
      - name: Publish to conda
        run: |
          export ANACONDA_API_TOKEN=${{ secrets.ANACONDA_TOKEN }}
          conda install -y anaconda-client conda-build
          conda config --set anaconda_upload yes
          conda build --output-folder . conda

  # Disable macos conda release for Error during compling:
  # MACOSX_DEPLOYMENT_TARGET mismatch: now "10.9" but "10.15" during configure
  #release-conda-macos:
  #  runs-on: macos-latest
  #  strategy:
  #    matrix:
  #      python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
  #    fail-fast: false
  #  steps:
  #    - uses: actions/checkout@v3
  #    - name: Setup conda
  #      uses: actions/setup-python@v4
  #      with:
  #        python-version: ${{ matrix.python-version }}
  #    - name: Publish to conda
  #      run: |
  #        $CONDA/bin/conda install -y anaconda-client conda-build
  #        $CONDA/bin/conda build --output-folder . conda
  #        export ANACONDA_API_TOKEN=${{ secrets.ANACONDA_TOKEN }}
  #        $CONDA/bin/conda config --set anaconda_upload yes
  #        $CONDA/bin/anaconda upload linux-64/*.tar.bz2

  release-docker:
    runs-on: ubuntu-latest
    needs: release-pypi-linux
    steps:
      - name: Login to Docker Hub
        uses: docker/login-action@v2
        with:
          username: pyscf
          password: ${{ secrets.DOCKERHUB_TOKEN }}
      - id: docker-tag
        uses: battila7/get-version-action@v2
      - name: Build and push
        id: docker_build
        uses: docker/build-push-action@v2
        with:
          file: docker/Dockerfile
          push: true
          tags: pyscf/pyscf:${{ steps.docker-tag.outputs.version-without-v }}
          #cache-from: type=local,src=/tmp/.buildx-cache
          #cache-to: type=local,dest=/tmp/.buildx-cache
      - name: Image digest
        run: echo ${{ steps.docker_build.outputs.digest }}