release.yml

name: Release
on:
  push:
    tags:
      - '*' # ci work when pushing a tag
jobs:
  pypi:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: ['3.9']
    steps:
    - name: Maximize build space
      if: runner.os == 'ubuntu-latest'
      run: |
        sudo rm -rf /usr/share/dotnet
        sudo rm -rf /opt/ghc
        sudo rm -rf "/usr/local/share/boost"
        sudo rm -rf "$AGENT_TOOLSDIRECTORY"
        sudo rm -rf /usr/local/lib/android
    - uses: actions/checkout@v4
    - name: Cache pip modules for Linux
      uses: actions/cache@v4
      with:
        path: ~/.cache/pip
        key: ${{ runner.os }}-pip-${{ hashFiles('env.*.yml') }}
        restore-keys: |
          ${{ runner.os }}-pip-
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}
    - name: Build DeepChem
      run: |
        python -m pip install --upgrade pip
        pip install -e .
    - name: Import checking
      run: python -c "import deepchem"
    - name: Prepare for publishing
      run: |
        rm -rf ./build ./dist ./*egg-info
        pip install setuptools wheel twine
    - name: Publish (Stable)
      env:
        TWINE_USERNAME: __token__
        TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
      run: |
        python setup.py sdist bdist_wheel --release
        twine upload dist/*

  docker:
    needs: [pypi]
    runs-on: ubuntu-latest
    steps:
    - name: Maximize build space
      if: runner.os == 'ubuntu-latest'
      run: |
        sudo rm -rf /usr/share/dotnet
        sudo rm -rf /opt/ghc
        sudo rm -rf "/usr/local/share/boost"
        sudo rm -rf "$AGENT_TOOLSDIRECTORY"
        sudo rm -rf /usr/local/lib/android
    - uses: actions/checkout@v4
    - name: Get the tag version
      id: get_tag_version
      run: echo ::set-output name=VERSION::${GITHUB_REF#refs/tags/}
    - name: Login to DockerHub
      uses: docker/login-action@v3
      with:
        username: ${{ secrets.DOCKER_HUB_USERNAME }}
        password: ${{ secrets.DOCKER_HUB_ACCESS_TOKEN }}
    - name: Build and push
      id: docker_build
      uses: docker/build-push-action@v5
      with:
        context: ./docker/tag
        push: true
        tags: deepchemio/deepchem:${{ steps.get_tag_version.outputs.VERSION }}
    - name: Image digest
      run: echo ${{ steps.docker_build.outputs.digest }}