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 ${{ github.workspace }}:/src:rw --workdir=/src \
          pyscf/pyscf-pypa-env:latest \
          bash -exc '/opt/python/cp39-cp39/bin/pip wheel -v --no-deps --no-clean -w /root/wheelhouse /src && \
          ls /root/wheelhouse && \
          whl=`ls /root/wheelhouse/pyscf*_x86_64.whl` && \
          auditwheel -v repair "$whl" -w /src/linux-wheels'
    - name: List available wheels
      run: |
        ls ${{ github.workspace }}/linux-wheels
    - name: Publish to PyPI
      run: |
          pip3 install twine
          export TWINE_USERNAME=__token__
          export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
          twine upload --verbose ${{ github.workspace }}/linux-wheels/*

  release-pypi-aarch64:
    runs-on: ubuntu-latest
    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:rw --workdir=/src \
            ${{ env.img }} \
            bash -exc '/opt/python/cp39-cp39/bin/pip install --upgrade pip setuptools && \
            yum install -y epel-release && \
            yum-config-manager --enable epel && \
            yum install -y openblas-devel gcc && \
            /opt/python/cp39-cp39/bin/pip wheel -v --no-deps --no-clean -w /root/wheelhouse /src && \
            ls /root/wheelhouse && \
            whl=`ls /root/wheelhouse/pyscf*-linux_*.whl` && \
            auditwheel -v repair "$whl" -w /src/linux-wheels'
    - name: List available wheels
      run: |
        ls ${{ github.workspace }}/linux-wheels
    - name: Publish to PyPI
      run: |
          pip3 install twine
          export TWINE_USERNAME=__token__
          export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
          twine upload --verbose ${{ github.workspace }}/linux-wheels/*

  release-pypi-macos-x86:
    name: Build wheels for macos
    runs-on: macos-12
    steps:
    - uses: fortran-lang/setup-fortran@v1
      with:
        compiler: gcc
        version: 11
    - uses: actions/checkout@v3
    - name: Build wheels
      run: |
          pip3 install wheel
          pip3 wheel -v --no-deps --no-clean -w mac-wheels .
          ls mac-wheels
    - name: Publish to PyPI
      run: |
          pip3 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: macos-12
    steps:
    - uses: fortran-lang/setup-fortran@v1
      with:
        compiler: gcc
        version: 11
    - uses: actions/checkout@v3
    - name: Build wheels
      run: |
          pip3 install wheel
          pip3 wheel -v --no-deps --no-clean -w mac-wheels .
          ls mac-wheels
    - name: Publish to PyPI
      run: |
          pip3 install twine
          export TWINE_USERNAME=__token__
          export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
          twine upload --verbose mac-wheels/*