wheel.yml

name: wheel

on:
  push:
    branches:
      - main
    paths-ignore:
      - "doc*/**"
      - "./*.ya?ml"
      - "**/*.adoc"
      - "**/*.md"
      - "**/*.rst"

  pull_request:
    paths-ignore:
      - "doc*/**"
      - "./*.ya?ml"
      - "**/*.adoc"
      - "**/*.md"
      - "**/*.rst"

  workflow_dispatch:

  release:
    types: [published]

jobs:
  source:
    runs-on: ubuntu-latest
    defaults:
      run:
        shell: bash -l {0}
    steps:
      - name: Checkout code
        uses: actions/checkout@v4
        with:
          persist-credentials: false

      - 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: dftd4-source
          path: ./*.tar.xz
          retention-days: 5

  sdist:
    runs-on: ubuntu-latest
    defaults:
      run:
        shell: bash -l {0}
    steps:
      - name: Checkout code
        uses: actions/checkout@v4
        with:
          persist-credentials: false

      - 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/dftd4 . HEAD
          git mv {assets,python/dftd4}/parameters.toml
          git commit -m "Python dist"

      - name: Build source distribution
        run: |
          python -m build python/ --sdist --outdir . -n

      - name: Upload source distribution as artifact
        uses: actions/upload-artifact@v4
        with:
          name: dftd4-python-sdist
          path: ./*.tar.gz
          retention-days: 5

  wheels:
    needs:
      - sdist
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os:
          - ubuntu-latest
          - macos-latest
          - macos-13
        python: ["39", "310", "311", "312", "313"]
        include: # Python 3.7 and 3.8 is not supported on 'macos-latest'
          - os: ubuntu-latest
            python: "37"
          - os: ubuntu-latest
            python: "38"
          - os: macos-13
            python: "37"
          - os: macos-13
            python: "38"

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

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

      # Install 'cibuildwheel' as the driver for building wheels
      - name: Install cibuildwheel
        run: python -m pip install cibuildwheel==2.20.0

      # Download the source distribution from above
      - name: Download sdist
        uses: actions/download-artifact@v4
        with:
          name: dftd4-python-sdist

      # Build wheels for all supported Python versions
      - name: Build wheels
        run: python -m cibuildwheel --output-dir . *.tar.gz
        env:
          CIBW_PLAT: ${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' || '' }}
          CIBW_ARCHS_MACOS: ${{ matrix.os == 'macos-13' && 'x86_64' || 'arm64' }}
          CIBW_ARCHS_LINUX: x86_64
          CIBW_BUILD: "*${{ matrix.python }}-*"
          # MM: Package installation (yum install ...) works differently on musllinux
          CIBW_SKIP: "*musllinux*"
          # Control verbosity of the 'pip wheel' output
          CIBW_BUILD_VERBOSITY: 1
          CIBW_BEFORE_ALL_LINUX: yum install -y lapack-devel
          # Delete all other (=/= gcc-14) GCC versions to avoid conflicts in delocation of the wheel
          # MM: 'openblas' from brew requires gcc@14, using a different version for building leads to delocation errors
          # MM: gcc@14 needs macOS14
          CIBW_BEFORE_ALL_MACOS: |
            brew uninstall gcc@12
            brew uninstall gcc@13
            brew autoremove
            brew install openblas
          # Set macOS variables to find gfortran, lapack, and avoid testing against macOS earlier than 14 (see above)
          CIBW_ENVIRONMENT_MACOS: >
            CC=gcc-14 CXX=g++-14 FC=gfortran-14
            PKG_CONFIG_PATH="$(brew --prefix openblas)/lib/pkgconfig"
            LDFLAGS="-L$(brew --prefix openblas)/lib -L/usr/local/lib"
            CPPFLAGS="-I$(brew --prefix openblas)/include"
            MACOSX_DEPLOYMENT_TARGET=${{ matrix.os == 'macos-13' && '13.0' || '14.0' }}

      # Upload the built wheels as artifacts
      - uses: actions/upload-artifact@v4
        with:
          name: dftd4-python-${{ matrix.os }}-${{ matrix.python }}
          path: ./*.whl
          retention-days: 5

  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 dftd4*/dftd4*; do
            pushd $(dirname "$output")
            sha256sum $(basename "$output") | tee $(basename "$output").sha256
            popd
          done

      - name: Copy release artifacts
        run: |
          mkdir dist/
          cp -v dftd4*/dftd4*.whl dftd4*/dftd4*.tar.gz dist/

      - name: Publish to Test PyPI
        if: ${{ github.event_name == 'release' }}
        uses: pypa/gh-action-pypi-publish@release/v1
        with:
          user: __token__
          password: ${{ secrets.TEST_PYPI_TOKEN }}
          repository-url: https://test.pypi.org/legacy/

      - name: Upload assets
        uses: svenstaro/upload-release-action@v2
        if: ${{ github.event_name == 'release' }}
        with:
          repo_token: ${{ secrets.GITHUB_TOKEN }}
          file: dftd4*/dftd4*
          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 }}