wheel.yml

name: wheel

on:
  push:
  pull_request:
  workflow_dispatch:
  release:
    types: [published]

jobs:
  source:
    runs-on: ubuntu-latest
    defaults:
      run:
        shell: bash -l {0}
    steps:
    - uses: actions/checkout@v4
    - name: Setup Python
      uses: mamba-org/setup-micromamba@v1
      with:
        environment-file: assets/ci/build-env.yaml
    - run: |
        meson setup _build
        meson dist -C _build --no-tests --include-subprojects
        mv _build/meson-dist/*.tar.xz .
    - uses: actions/upload-artifact@v4
      with:
        name: dftd3-source
        path: ./*.tar.xz
        retention-days: 5

  sdist:
    runs-on: ubuntu-latest
    defaults:
      run:
        shell: bash -l {0}
    steps:
    - uses: actions/checkout@v4
    - name: Setup Python
      uses: mamba-org/setup-micromamba@v1
      with:
        environment-file: assets/ci/python-env.yaml
        create-args: >-
          meson-python
          python-build
    - name: Reorganize repository
      run: |
        git config user.email ""
        git config user.name "dummy"
        git subtree add --prefix python/subprojects/s-dftd3 . HEAD
        git mv {assets,python/dftd3}/parameters.toml
        git mv python/{mesonpep517,pyproject}.toml
        git commit -m "Python dist"
    - run: |
        python -m build python/ --sdist --outdir . -n
    - uses: actions/upload-artifact@v4
      with:
        name: dftd3-python-sdist
        path: ./*.tar.gz
        retention-days: 5

  wheels:
    needs:
      - sdist
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os:
        - ubuntu-latest
        - windows-latest
        - macos-12
        - macos-latest
        python: ['38', '39', '310', '311', '312', '313']
        exclude:
          - os: windows-latest
            python: '39'
          - os: windows-latest
            python: '310'
          - os: macos-latest
            python: '38'

    defaults:
      run:
        shell: bash -l {0}

    steps:
      # Used to host cibuildwheel
      - uses: actions/setup-python@v5
        with:
          python-version: '3.x'

      - name: Install cibuildwheel
        run: python -m pip install cibuildwheel==2.21.1

      - name: Download sdist
        uses: actions/download-artifact@v4
        with:
          name: dftd3-python-sdist

      - name: Build wheels
        run: python -m cibuildwheel --output-dir . *.tar.gz
        env:
          CIBW_CONFIG_SETTINGS: setup-args="-Ds-dftd3:openmp=false"
          CIBW_ARCHS: auto64
          CIBW_BUILD: "*${{ matrix.python }}-*"
          CIBW_BUILD_VERBOSITY: 1
          CIBW_ARCHS_MACOS: ${{ matrix.os == 'macos-latest' && 'arm64' || 'x86_64' }}
          CIBW_ENVIRONMENT_MACOS: >
             CC=gcc-14 CXX=g++-14 FC=gfortran-14
             MACOSX_DEPLOYMENT_TARGET=${{ matrix.os == 'macos-latest' && '14.0' || '12.0' }}
          CIBW_BEFORE_ALL_MACOS: brew install gcc@14
          CIBW_BEFORE_BUILD_WINDOWS: choco upgrade mingw && pip install delvewheel
          CIBW_REPAIR_WHEEL_COMMAND_WINDOWS: "delvewheel show {wheel} && delvewheel repair -w {dest_dir} {wheel} --no-mangle-all"

      - uses: actions/upload-artifact@v4
        with:
          name: dftd3-python-${{ matrix.os }}-${{ matrix.python }}
          path: "*.whl"

  release:
    needs:
      - source
      - sdist
      - wheels
    runs-on: ubuntu-latest
    steps:
      - name: Download artifacts
        uses: actions/download-artifact@v4
        with:
          path: ${{ github.workspace }}  # This will download all files

      - name: Create SHA256 checksums
        run: |
          set -ex
          for output in dftd3*/*dftd3*; do
            pushd $(dirname "$output")
            sha256sum $(basename "$output") | tee $(basename "$output").sha256
            popd
          done

      - name: Copy release artifacts
        run: |
          mkdir dist/
          cp -v dftd3*/dftd3*.whl dftd3*/dftd3*.tar.gz dist/

      - name: Upload assets
        uses: svenstaro/upload-release-action@v2
        if: ${{ github.event_name == 'release' }}
        with:
          repo_token: ${{ secrets.GITHUB_TOKEN }}
          file: dftd3*/*dftd3*
          file_glob: true
          tag: ${{ github.ref }}
          overwrite: true

      - name: Publish to PyPI
        if: ${{ github.event_name == 'release' }}
        uses: pypa/gh-action-pypi-publish@release/v1
        with:
          user: __token__
          password: ${{ secrets.PYPI_TOKEN }}