pypi.yaml

name: Publish

on:
  release:
    types: [published]
  workflow_dispatch:

concurrency:
  group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }}
  cancel-in-progress: true

defaults:
  run:
    shell: bash

env:
  CP2K_VERSION: "2023.1"
  TAG: "3.2.0"  # The nlesc-nano/nano-qmflows-manylinux tag
  PY_COLORS: "1"

jobs:
  build_wheels:
    name: Build wheels cp39-${{ matrix.buildplat[1] }}
    runs-on: ${{ matrix.buildplat[0] }}
    strategy:
      fail-fast: false
      matrix:
        buildplat:
        - [ubuntu-latest, manylinux_x86_64]
        - [ubuntu-latest, manylinux_aarch64]
        - [macos-latest, macosx_x86_64]
        - [macos-latest, macosx_arm64]

    steps:
      - uses: actions/checkout@v4
        with:
          fetch-depth: 0

      - name: Set up QEMU
        if: matrix.buildplat[1] == 'manylinux_aarch64'
        uses: docker/setup-qemu-action@v3
        with:
          platforms: arm64

      - name: Get MacOS build dependencies
        if: matrix.buildplat[0] == 'macos-latest'
        env:
          BUILD_PLAT: ${{ matrix.buildplat[1] }}
        run: |
          curl -Lsf https://github.com/nlesc-nano/nano-qmflows-manylinux/releases/download/$TAG/$BUILD_PLAT.tar.gz -o $BUILD_PLAT.tar.gz
          tar -xzf $BUILD_PLAT.tar.gz
          cp -r $BUILD_PLAT/bin/* /usr/local/bin/
          sudo cp -r $BUILD_PLAT/lib/* /usr/local/lib/
          cp -r $BUILD_PLAT/include/* /usr/local/include/
          cp -r $BUILD_PLAT/share/* /usr/local/share/

      - name: Enable aarch64/arm64 compilation
        if: matrix.buildplat[1] == 'manylinux_aarch64' || matrix.buildplat[1] == 'macosx_arm64'
        run: |
          echo "CIBW_ARCHS_LINUX=aarch64" >> $GITHUB_ENV
          echo "CIBW_ARCHS_MACOS=arm64" >> $GITHUB_ENV

      - name: Build wheels
        uses: pypa/cibuildwheel@v2.16
        env:
          CIBW_BUILD: cp39-${{ matrix.buildplat[1] }}
          CIBW_MANYLINUX_AARCH64_IMAGE: "ghcr.io/nlesc-nano/manylinux2014_aarch64-qmflows:${{ env.TAG }}"
          CIBW_MANYLINUX_X86_64_IMAGE: "ghcr.io/nlesc-nano/manylinux2014_x86_64-qmflows:${{ env.TAG }}"

      - uses: actions/upload-artifact@v3
        with:
          name: wheels
          path: ./wheelhouse/*.whl

  test_wheels_x86_64:
    name: Test wheels ${{ matrix.version[0] }}-${{ matrix.buildplat[1] }}
    runs-on: ${{ matrix.buildplat[0] }}
    needs: [build_wheels]
    strategy:
      fail-fast: false
      matrix:
        buildplat:
        - [ubuntu-latest, manylinux_x86_64, manylinux2014_x86_64]
        - [macos-latest, macosx_x86_64, macosx_10_14_x86_64]
        version:
        - ["cp38", "3.8"]
        - ["cp39", "3.9"]
        - ["cp310", "3.10"]
        - ["cp311", "3.11"]
        - ["cp312", "3.12"]
        exclude:
          - buildplat: [macos-latest, macosx_x86_64, macosx_10_14_x86_64]
            version: ["cp312", "3.12"]

    steps:
      - uses: actions/checkout@v4

      - name: Set up Python
        uses: actions/setup-python@v4
        with:
          python-version: ${{ matrix.version[1] }}

      - uses: actions/download-artifact@v3
        with:
          name: wheels
          path: dist

      # TODO: Remove the manual h5py building once h5py 3.10 has been released with cp312 wheels
      - name: Install dependencies
        run: |
          WHL_NAME=$(python scripts/get_whl_name.py dist ${{ matrix.buildplat[2] }})
          if [[ "${{ matrix.version }}" == '3.12' ]]; then
            sudo apt-get update
            sudo apt-get install libhdf5-dev
            pip install git+https://github.com/h5py/h5py@89e1e2e78d7fb167d2a67c9a8354ced6491160fe
          fi
          pip install "$WHL_NAME"[test] --prefer-binary

      - name: Python info
        run: |
          which python
          python --version

      - name: Installed packages
        run: pip list

      - name: Install CP2K
        run: |
          case "${{ matrix.buildplat[0] }}" in
            "ubuntu-latest")
              bash scripts/download_cp2k.sh x86_64 $CP2K_VERSION ;;
            "macos-latest")
              brew update && brew install cp2k ;;
          esac

      - name: CP2K info
        run: cp2k.ssmp --version

      - name: Test with pytest
        run: |
          bash scripts/prepare_test_dir.sh
          cd /tmp/nanoqm

          case "${{ github.event_name }}" in
            "release")
              export IS_RELEASE=1 ;;
            *)
              export IS_RELEASE=0 ;;
          esac
          pytest -m "not (slow or long)"

  test_wheels_aarch64:
    name: Test wheels ${{ matrix.version[0] }}-${{ matrix.buildplat[1] }}
    runs-on: ${{ matrix.buildplat[0] }}
    needs: [build_wheels]
    strategy:
      fail-fast: false
      matrix:
        buildplat:
          - [ubuntu-latest, manylinux_aarch64]
        version:
          - ["cp38", "python3.8"]
          - ["cp39", "python3.9"]
          - ["cp310", "python3.10"]
          - ["cp311", "python3.11"]

    steps:
      - uses: actions/checkout@v4

      - uses: actions/download-artifact@v3
        with:
          name: wheels
          path: dist

      - uses: uraimo/run-on-arch-action@v2
        name: Test with pytest
        with:
          arch: aarch64
          distro: ubuntu_latest
          dockerRunArgs: |
            --volume "${{github.workspace}}:/workspace"
            --env CP2K_VERSION=${CP2K_VERSION}
          install: |
            echo "\n::group::Install Python"
            apt update
            apt install -y software-properties-common
            add-apt-repository ppa:deadsnakes/ppa
            apt install -y ${{ matrix.version[1] }}-full
            ln -sf /usr/bin/${{ matrix.version[1] }} /usr/bin/python
            ln -sf /usr/bin/${{ matrix.version[1] }} /usr/bin/python3
            export PYTHONPATH=/usr/bin/${{ matrix.version[1] }}

            echo "\n::group::Install pip"
            apt install -y python3-pip

            echo "\n::group::Install curl"
            apt install -y curl
          run: |
            cd /workspace

            echo "\n::group::Install CP2K"
            bash scripts/download_cp2k.sh aarch64 $CP2K_VERSION

            echo "\n::group::Install the package"
            WHL_NAME=$(python scripts/get_whl_name.py dist manylinux2014_aarch64)
            pip install $WHL_NAME[test] --prefer-binary

            echo "\n::group::Python info"
            python --version
            pip list

            echo "\n::group::Run tests"
            bash scripts/prepare_test_dir.sh
            cd /tmp/nanoqm

            case "${{ github.event_name }}" in
              "release")
                export IS_RELEASE=1 ;;
              *)
                export IS_RELEASE=0 ;;
            esac
            pytest -m "not (slow or long)"

  build_sdist:
    name: Build sdist
    runs-on: ubuntu-latest
    env:
      QMFLOWS_INCLUDEDIR: ""
      QMFLOWS_LIBDIR: ""
    steps:
      - uses: actions/checkout@v4
        with:
          fetch-depth: 0

      - name: Set up Python
        uses: actions/setup-python@v4
        with:
          python-version: "3.x"

      - name: Install dependencies
        run: pip install build

      - name: Python info
        run: |
          which python
          python --version

      - name: Installed packages
        run: pip list

      - name: Build sdist
        run: |
          python -m build --sdist
          tree dist

      - uses: actions/upload-artifact@v3
        with:
          name: wheels
          path: ./dist/*.tar.gz

  test_sdist:
    name: Test sdist
    runs-on: ubuntu-latest
    needs: [build_sdist]
    steps:
    - uses: actions/checkout@v4

    - name: Install CP2K
      run: bash scripts/download_cp2k.sh x86_64 $CP2K_VERSION

    - name: Info CP2K
      run: cp2k.ssmp --version

    - name: Setup conda
      uses: s-weigand/setup-conda@v1
      with:
        update-conda: true

    - uses: actions/download-artifact@v3
      with:
        name: wheels
        path: dist

    - name: Install dependencies
      run: |
        conda install -c conda-forge pip boost eigen "libint>=2.6.0" highfive
        TGZ_NAME=$(python scripts/get_whl_name.py dist 'tar\.gz')
        pip install $TGZ_NAME[test]

    - name: Conda info
      run: conda info

    - name: Conda list
      run: conda list

    - name: Test with pytest
      run: |
        bash scripts/prepare_test_dir.sh
        cd /tmp/nanoqm

        case "${{ github.event_name }}" in
          "release")
            export IS_RELEASE=1 ;;
          *)
            export IS_RELEASE=0 ;;
        esac
        pytest -m "not (slow or long)"

  upload_wheels:
    name: Upload wheels & sdist
    runs-on: ubuntu-latest
    needs: [test_sdist, test_wheels_x86_64, test_wheels_aarch64]
    steps:
      - uses: actions/checkout@v4

      - uses: actions/download-artifact@v3
        with:
          name: wheels
          path: dist

      - name: Set up Python
        uses: actions/setup-python@v4
        with:
          python-version: "3.*"

      - name: Install dependencies
        run: pip install twine

      - name: Python info
        run: |
          which python
          python --version

      - name: Installed packages
        run: pip list

      - name: Validate wheels
        run: |
          tree dist
          twine check dist/*

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

      - name: Attach wheels to GitHub release
        if: github.event_name == 'release'
        uses: AButler/upload-release-assets@v2.0.2
        with:
          files: 'dist/*'
          repo-token: ${{ secrets.GITHUB_TOKEN }}