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orbeckstorbeckst
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updated deployment workflow
- based on gridData - removed MDAnalysis deployment action - use trusted publishing (as before)
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‎.github/workflows/deploy.yaml‎

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@@ -55,3 +55,192 @@ jobs:
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package_name: MDAnalysisData
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module_name: 'MDAnalysisData'
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test_deps: 'pytest pytest-mock'
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#######################3
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name: Build and upload to PyPi
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on:
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push:
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tags:
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- "*"
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release:
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types:
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- published
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concurrency:
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group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}"
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cancel-in-progress: false
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defaults:
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run:
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shell: bash -l {0}
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jobs:
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build:
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name: Build package
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runs-on: ubuntu-latest
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steps:
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- name: Checkout
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uses: actions/checkout@v6
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- name: Set up Python
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uses: actions/setup-python@v6
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with:
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python-version: "3.14"
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- name: Install build dependencies
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run: |
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python -m pip install --upgrade pip
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pip install build twine
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- name: Build package (binary wheel and source distribution package)
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run: |
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python -m build
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- name: Check package
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run: |
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twine check dist/*
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- name: Upload dist files
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uses: actions/upload-artifact@v4
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with:
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name: dist-files
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path: dist/
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retention-days: 1
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test-pytest:
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name: Run tests
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runs-on: ubuntu-latest
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needs: build
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steps:
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- name: Set up Python
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uses: actions/setup-python@v6
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with:
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python-version: "3.14"
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- name: Download dist files
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uses: actions/download-artifact@v4
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with:
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name: dist-files
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path: dist/
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- name: Install package with test dependencies and tests
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run: |
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python -m pip install --upgrade pip
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WHEEL_FILE=$(ls dist/*.whl)
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pip install "$WHEEL_FILE"[test]
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- name: Test import
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run: |
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python -c "import MDAnalysisData; print(f'Package {MDAnalysisData.__version__} imported successfully')"
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- name: Run basic tests
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run: |
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pytest --verbose --pyargs MDAnalysisData
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deploy-testpypi:
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name: Deploy to TestPyPI
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runs-on: ubuntu-latest
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needs: [build, test-pytest]
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if: |
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github.repository == 'MDAnalysis/MDAnalysisData' &&
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(github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
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environment:
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name: testpypi
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url: https://test.pypi.org/p/MDAnalysisData
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permissions:
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id-token: write # IMPORTANT: mandatory for trusted publishing
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steps:
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- name: Download dist files
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uses: actions/download-artifact@v4
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with:
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name: dist-files
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path: dist/
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- name: Publish to TestPyPI
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uses: pypa/gh-action-pypi-publish@v1.13.0
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with:
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repository-url: https://test.pypi.org/legacy/
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deploy-pypi:
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name: Deploy to PyPI
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runs-on: ubuntu-latest
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needs: [build, test-pytest]
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if: |
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github.repository == 'MDAnalysis/MDAnalysisData' &&
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(github.event_name == 'release' && github.event.action == 'published')
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environment:
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name: pypi
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url: https://pypi.org/p/MDAnalysisData
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permissions:
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id-token: write # IMPORTANT: mandatory for trusted publishing
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steps:
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- name: Download dist files
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uses: actions/download-artifact@v4
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with:
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name: dist-files
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path: dist/
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- name: Publish to PyPI
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uses: pypa/gh-action-pypi-publish@v1.13.0
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test-deployed-testpypi:
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name: Test deployed package (TestPyPI)
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runs-on: ${{ matrix.os }}
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strategy:
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fail-fast: false
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matrix:
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os: [ubuntu-latest, macos-latest]
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needs: deploy-testpypi
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if: |
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github.repository == 'MDAnalysis/MDAnalysisData' &&
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(github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
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steps:
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- name: Set up Python
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uses: actions/setup-python@v6
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with:
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python-version: "3.14"
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- name: Install from TestPyPI
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run: |
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python -m pip install --upgrade pip
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pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ MDAnalysisData[test]
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- name: Test import
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run: |
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python -c "import MDAnalysisData; print(f'Package {MDAnalysisData.__version__} imported successfully from TestPyPi')"
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- name: Run basic tests
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run: |
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pytest --verbose --pyargs MDAnalysisData
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test-deployed-pypi:
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name: Test deployed package (PyPI)
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runs-on: ${{ matrix.os }}
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strategy:
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fail-fast: false
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matrix:
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os: [ubuntu-latest, macos-latest]
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needs: deploy-pypi
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if: |
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github.repository == 'MDAnalysis/MDAnalysisData' &&
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(github.event_name == 'release' && github.event.action == 'published')
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steps:
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- name: Set up Python
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uses: actions/setup-python@v6
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with:
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python-version: "3.14"
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- name: Install from PyPI
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run: |
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python -m pip install --upgrade pip
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pip install MDAnalysisData[test]
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- name: Test import
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run: |
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python -c "import MDAnalysisData; print(f'Package {MDAnalysisData.__version__} imported successfully from PyPi')"
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- name: Run basic tests
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run: |
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pytest --verbose --pyargs MDAnalysisData

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