pypi_release.yaml

# This workflow is adapted from:
# https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
# Changes made:
# - Removed emoticons
# - Updated some actions to more recent versions
# - Customized for the qcgrid repository

name: PyPI Release
on:
  push:
    tags:
      # Trigger on version tags (e.g., v1.0.0)
      - "v[0-9].[0-9].[0-9]*"
      - "[0-9].[0-9].[0-9]*"
      # Trigger on pre-release tags (e.g., v1.0.0-alpha.1)
      - "v[0-9].[0-9].[0-9]*-*"
      - "[0-9].[0-9].[0-9]*-*"

env:
  # The name of the package to be published to PyPI and TestPyPI.
  PYPI_NAME: qcgrid

jobs:
  build:
    name: Build distribution
    runs-on: ubuntu-latest

    steps:
    - uses: actions/checkout@v4
      with:
        fetch-depth: 0
    - name: Set up Python
      uses: actions/setup-python@v5
      with:
        python-version: "3.11"
    - name: Install pypa/build
      run: >-
        python -m pip install build
    - name: Build package
      run: >-
        python -m build
    - name: Store the distribution packages
      uses: actions/upload-artifact@v4
      with:
        name: python-package-distributions
        path: dist/

  publish-to-pypi:
    name: Publish Python distribution to PyPI
    # only publish to PyPI on tag pushes
    if: startsWith(github.ref, 'refs/tags/')
    needs:
      - build
    runs-on: ubuntu-latest
    environment:
      name: PyPI-Release
      url: https://pypi.org/project/${{ env.PYPI_NAME }}
    permissions:
      id-token: write

    steps:
    - name: Download all the dists
      uses: actions/download-artifact@v4
      with:
        name: python-package-distributions
        path: dist/
    - name: Publish distribution to PyPI
      uses: pypa/gh-action-pypi-publish@release/v1
      env:
        TWINE_USERNAME: "__token__"
        TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}

  github-release:
    name: Sign the Python distribution with Sigstore and upload them to GitHub Release
    needs:
    - publish-to-pypi
    runs-on: ubuntu-latest

    permissions:
      contents: write
      id-token: write

    steps:
    - name: Download all the dists
      uses: actions/download-artifact@v4
      with:
        name: python-package-distributions
        path: dist/
    - name: Sign the dists with Sigstore
      uses: sigstore/gh-action-sigstore-python@v3.0.0
      with:
        inputs: >-
          ./dist/*.tar.gz
          ./dist/*.whl
    - name: Create GitHub Release
      env:
        GITHUB_TOKEN: ${{ github.token }}
      run: >-
        gh release create
        '${{ github.ref_name }}'
        --repo '${{ github.repository }}'
        --notes ""
    - name: Upload artifact signatures to GitHub Release
      env:
        GITHUB_TOKEN: ${{ github.token }}
      run: >-
        gh release upload
        '${{ github.ref_name }}' dist/**
        --repo '${{ github.repository }}'

  publish-to-testpypi:
    name: Publish Python distribution to TestPyPI
    # if: ${{ github.ref == 'refs/heads/master' && github.repository_owner == 'theochem' }}
    needs:
    - build
    runs-on: ubuntu-latest

    environment:
      name: TestPyPI
      url: https://test.pypi.org/project/${{ env.PYPI_NAME }}

    permissions:
      id-token: write

    steps:
    - name: Download all the dists
      uses: actions/download-artifact@v4
      with:
        name: python-package-distributions
        path: dist/
    - name: Publish distribution to TestPyPI
      uses: pypa/gh-action-pypi-publish@release/v1
      with:
        repository-url: https://test.pypi.org/legacy/
      env:
        TWINE_USERNAME: "__token__"
        TWINE_PASSWORD: ${{ secrets.TEST_PYPI_TOKEN }}