GromacsWrapper/.github/workflows/deploy.yaml at main · Becksteinlab/GromacsWrapper · GitHub

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name: Build and Deploy Package

on:
  push:
    tags:
      - "*"
  release:
    types:
      - published

jobs:
  build:
    name: Build package
    runs-on: ubuntu-latest
    steps:
      - name: Checkout
        uses: actions/checkout@v4

      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.x"

      - name: Install build dependencies
        run: |
          python -m pip install --upgrade pip
          pip install build twine

      - name: Build package (binary wheel and source distribution package)
        run: |
          python -m build

      - name: Check package
        run: |
          twine check dist/*

      - name: Upload dist files
        uses: actions/upload-artifact@v4
        with:
          name: dist-files
          path: dist/
          retention-days: 1

  test-install:
    name: Test package installation
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.x"

      - name: Download dist files
        uses: actions/download-artifact@v4
        with:
          name: dist-files
          path: dist/

      - name: Install package
        run: |
          python -m pip install --upgrade pip
          pip install dist/*.whl

      - name: Test import
        run: |
          python -c "import gromacs; print('Package imported successfully')"

  test-pytest:
    name: Run tests
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.x"

      - name: Download dist files
        uses: actions/download-artifact@v4
        with:
          name: dist-files
          path: dist/

      - name: Install system dependencies (GROMACS)
        run: |
          sudo apt-get update
          sudo apt-get install -y gromacs

      - name: Install package with test dependencies
        run: |
          python -m pip install --upgrade pip
          WHEEL_FILE=$(ls dist/*.whl)
          pip install "$WHEEL_FILE"[test]

      - name: Install sources with tests
        uses: actions/checkout@v4
        with:
          fetch-depth: 1

      - name: Run tests
        run: |
          pytest --verbose --disable-pytest-warnings --low-performance --color=yes ./tests/

  deploy-testpypi:
    name: Deploy to TestPyPI
    runs-on: ubuntu-latest
    needs: [build, test-install, test-pytest]
    if: |
      github.repository == 'Becksteinlab/GromacsWrapper' &&
      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
    environment:
      name: testpypi
      url: https://test.pypi.org/p/GromacsWrapper
    permissions:
      id-token: write  # IMPORTANT: mandatory for trusted publishing
    steps:
      - name: Download dist files
        uses: actions/download-artifact@v4
        with:
          name: dist-files
          path: dist/

      - name: Publish to TestPyPI
        uses: pypa/gh-action-pypi-publish@v1.13.0
        with:
          repository-url: https://test.pypi.org/legacy/

  deploy-pypi:
    name: Deploy to PyPI
    runs-on: ubuntu-latest
    needs: [build, test-install, test-pytest]
    if: |
      github.repository == 'Becksteinlab/GromacsWrapper' &&
      (github.event_name == 'release' && github.event.action == 'published')
    environment:
      name: pypi
      url: https://pypi.org/p/GromacsWrapper
    permissions:
      id-token: write  # IMPORTANT: mandatory for trusted publishing
    steps:
      - name: Download dist files
        uses: actions/download-artifact@v4
        with:
          name: dist-files
          path: dist/

      - name: Publish to PyPI
        uses: pypa/gh-action-pypi-publish@v1.13.0

  test-deployed-testpypi:
    name: Test deployed package (TestPyPI)
    runs-on: ubuntu-latest
    needs: deploy-testpypi
    if: |
      github.repository == 'Becksteinlab/GromacsWrapper' &&
      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
    steps:
      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.x"

      - name: Install from TestPyPI
        run: |
          python -m pip install --upgrade pip
          pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ GromacsWrapper[test]

      - name: Test import
        run: |
          python -c "import gromacs; print('Package imported successfully from TestPyPI')"

      - name: Run basic tests
        run: |
          python -c "import gromacs; print('Package version:', gromacs.__version__)"

  test-deployed-pypi:
    name: Test deployed package (PyPI)
    runs-on: ubuntu-latest
    needs: deploy-pypi
    if: |
      github.repository == 'Becksteinlab/GromacsWrapper' &&
      (github.event_name == 'release' && github.event.action == 'published')
    steps:
      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.x"

      - name: Install from PyPI
        run: |
          python -m pip install --upgrade pip
          pip install GromacsWrapper[test]

      - name: Test import
        run: |
          python -c "import gromacs; print('Package imported successfully from PyPI')"

      - name: Run basic tests
        run: |
          python -c "import gromacs; print('Package version:', gromacs.__version__)"