xtb-python/.github/workflows/build.yml at main · grimme-lab/xtb-python · GitHub

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name: CI

on: [push, pull_request]

jobs:
  sdist:
    runs-on: ubuntu-latest
    defaults:
      run:
        shell: bash -l {0}
    steps:
    - uses: actions/checkout@v3
    - name: Setup Python
      uses: mamba-org/provision-with-micromamba@main
      with:
        environment-file: environment.yml
        extra-specs: |
          meson-python
          python-build
    - run: |
        python -m build . --sdist --outdir . -n ${{ env.SETUP_ARGS }}
      env:
        SETUP_ARGS: >-
          -Csetup-args=-Dxtb-6.5.1:la_backend=netlib
          -Csetup-args=-Dmctc-lib:json=disabled
    - uses: actions/upload-artifact@v3
      with:
        name: xtb-python-sdist
        path: ./*.tar.gz
        retention-days: 5

  build:
    runs-on: ubuntu-latest
    defaults:
      run:
        shell: bash -l {0}
    strategy:
      fail-fast: false
      matrix:
        python: ['3.7', '3.8', '3.9', '3.10', '3.11']

    steps:
    - uses: actions/checkout@v3

    - name: Setup Python
      uses: mamba-org/provision-with-micromamba@main
      with:
        environment-file: environment.yml
        extra-specs: |
          c-compiler
          fortran-compiler
          meson-python
          python=${{ matrix.python }}
          pytest

    - name: Setup build of extension module
      run: |
        pip3 install . ${{ env.SETUP_ARGS }}
      env:
        SETUP_ARGS: >-
          --config-settings setup-args=-Dxtb-6.5.1:la_backend=netlib

    - name: Test Python package
      run: pytest -v --pyargs xtb
      env:
        OMP_NUM_THREADS: 2,1

  manylinux:
    needs:
      - sdist
    runs-on: ubuntu-latest
    container: condaforge/linux-anvil-cos7-x86_64
    strategy:
      fail-fast: false
      matrix:
        python: ['3.7', '3.8', '3.9', '3.10', '3.11']

    defaults:
      run:
        shell: ${{ matrix.shell || 'bash -l {0}' }}

    steps:
    - name: Create environment
      run: >-
        mamba create -n wheel
        --yes
        c-compiler
        fortran-compiler
        python=${{ matrix.python }}
        auditwheel
        git
        python-build
        pkg-config
        patchelf
        cffi
        numpy
        meson
        unzip
        wheel
        xtb
    - name: Download sdist
      uses: actions/download-artifact@v2
      with:
        name: xtb-python-sdist
    - name: Build wheel
      run: |
        conda activate wheel
        set -ex
        tar xvf xtb-*.tar.gz
        python -m build xtb-*/ --wheel ${{ env.SETUP_ARGS }}
        auditwheel show xtb-*/dist/*.whl
        auditwheel repair -w . xtb-*/dist/*.whl --plat ${{ env.plat }}
      env:
        plat: manylinux${{ matrix.python == '3.6' && '2010' || '_2_12' }}_x86_64
        SETUP_ARGS: >-
          -Csetup-args=-Dxtb-6.5.1:la_backend=netlib
          -Csetup-args=-Dmctc-lib:json=disabled
    - uses: actions/upload-artifact@v3
      with:
        name: xtb-python-${{ matrix.python }}
        path: ./*.whl
        retention-days: 5

  release:
    needs:
      - sdist
      - manylinux
    runs-on: ubuntu-latest
    steps:
      - name: Download artifacts
        uses: actions/download-artifact@v2
        with:
          path: ${{ github.workspace }}  # This will download all files

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

      - name: Copy release artifacts
        run: |
          mkdir dist/
          cp -v xtb*/xtb*.whl xtb*/xtb*.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: xtb*/xtb*
          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 }}