release.yml

name: Release

on:
  push:
    tags:
      - "v[0-9]+.[0-9]+.[0-9]+"

jobs:
  test:
    name: Test
    runs-on: ${{ matrix.os }}
    strategy:
      matrix:
        os: [ubuntu-latest, macos-latest, windows-latest]
        python-version: ['3.7', '3.8', '3.9', '3.10']
        include:
          - os: ubuntu-20.04
            python-version: '3.6'
          - os: macos-latest
            python-version: '3.6'
          - os: windows-2019
            python-version: '3.6'

    steps:
      - uses: actions/checkout@v4
      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v5
        with:
          python-version: ${{ matrix.python-version }}
      - name: Install dependencies
        run: |
          python -m pip install --upgrade pip
          pip install flake8 pytest
          # if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
      - name: Lint with flake8
        run: |
          # stop the build if there are Python syntax errors or undefined names
          flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
          # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
          flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
      - name: Test with pytest
        run: |
          pytest

  github-release:
    name: GitHub Release
    runs-on: ubuntu-latest
    needs: test

    steps:
      - uses: actions/checkout@v4
      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.x"
      - name: Install dependencies
        run: |
          python -m pip install --upgrade pip
          pip install setuptools wheel twine
      - name: Build
        run: |
          python setup.py sdist bdist_wheel
      - name: Create GitHub release draft
        uses: "marvinpinto/action-automatic-releases@latest"
        with:
          repo_token: "${{ secrets.GITHUB_TOKEN }}"
          prerelease: false
          draft: true
          files: |
            dist/*

  docker-hub:
    name: Docker Hub
    runs-on: ubuntu-latest
    needs: test

    steps:
      - name: Checkout
        uses: actions/checkout@v4
      - name: Prepare
        id: prep
        run: |
          DOCKER_IMAGE=lszeremeta/molstruct
          VERSION=${GITHUB_REF#refs/tags/v}
          TAGS="${DOCKER_IMAGE}:${VERSION}"
          echo ::set-output name=tags::${TAGS}

      - name: Set up Docker Buildx
        id: buildx
        uses: docker/setup-buildx-action@v3

      - name: Cache Docker layers
        uses: actions/cache@v4
        with:
          path: /tmp/.buildx-cache
          key: ${{ runner.os }}-buildx-${{ github.sha }}
          restore-keys: |
            ${{ runner.os }}-buildx-
      - name: Login to DockerHub
        if: github.event_name != 'pull_request'
        uses: docker/login-action@v3
        with:
          username: ${{ secrets.DOCKERHUB_USERNAME }}
          password: ${{ secrets.DOCKERHUB_PASSWORD }}

      - name: Build and push
        id: docker_build
        uses: docker/build-push-action@v5
        with:
          builder: ${{ steps.buildx.outputs.name }}
          file: Dockerfile
          push: ${{ github.event_name != 'pull_request' }}
          tags: ${{ steps.prep.outputs.tags }}
          cache-from: type=local,src=/tmp/.buildx-cache
          cache-to: type=local,dest=/tmp/.buildx-cache
      - name: Update repo description
        uses: peter-evans/dockerhub-description@v4
        with:
          username: ${{ secrets.DOCKERHUB_USERNAME }}
          password: ${{ secrets.DOCKERHUB_PASS }}
          repository: lszeremeta/molstruct

  pypi:
    name: PyPI
    runs-on: ubuntu-latest
    needs: test

    steps:
      - uses: actions/checkout@v4
      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.x"
      - name: Install dependencies
        run: |
          python -m pip install --upgrade pip
          pip install setuptools wheel twine
      - name: Build and publish
        env:
          TWINE_USERNAME: ${{ secrets.PYPI_USERNAME }}
          TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
        run: |
          python setup.py sdist bdist_wheel
          twine upload dist/*