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Merge pull request #154 from MDAnalysis/update-deployment-ci
update deployment workflow
2 parents dd8d17f + 80afbd2 commit e20c1a2

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‎.github/workflows/deploy.yaml‎

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@@ -8,48 +8,180 @@ on:
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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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testpypi_push:
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environment:
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name: deploy
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url: https://test.pypi.org/p/GridDataFormats
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permissions:
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id-token: write
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if: |
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github.repository == 'MDAnalysis/GridDataFormats' &&
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(github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
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name: Build, upload and test pure Python wheels to TestPypi
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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@v4
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- name: Set up Python
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uses: actions/setup-python@v5
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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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- uses: actions/checkout@v4
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- name: Set up Python
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uses: actions/setup-python@v5
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with:
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python-version: "3.14"
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- name: testpypi_deploy
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uses: MDAnalysis/pypi-deployment@main
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if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')
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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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test_submission: true
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package_name: GridDataFormats
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module_name: 'gridData'
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name: dist-files
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path: dist/
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pypi_push:
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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 gridData; print(f'Package {gridData.__version__} imported successfully')"
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- name: Run basic tests
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run: |
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pytest --verbose --pyargs gridData
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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/GridDataFormats' &&
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(github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
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environment:
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name: deploy
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url: https://pypi.org/p/GridDataFormats
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name: testpypi
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url: https://test.pypi.org/p/GridDataFormats
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permissions:
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id-token: write
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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/GridDataFormats' &&
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(github.event_name == 'release' && github.event.action == 'published')
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name: Build, upload and test pure Python wheels to PyPi
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runs-on: ubuntu-latest
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environment:
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name: pypi
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url: https://pypi.org/p/GridDataFormats
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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/GridDataFormats' &&
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(github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
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steps:
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- uses: actions/checkout@v4
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- name: Set up Python
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uses: actions/setup-python@v5
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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/ GridDataFormats[test]
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- name: pypi_deploy
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uses: MDAnalysis/pypi-deployment@main
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if: github.event_name == 'release' && github.event.action == 'published'
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- name: Test import
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run: |
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python -c "import gridData; print(f'Package {gridData.__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 gridData
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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/GridDataFormats' &&
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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@v5
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with:
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package_name: GridDataFormats
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module_name: 'gridData'
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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 GridDataFormats[test]
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- name: Test import
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run: |
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python -c "import gridData; print(f'Package {gridData.__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 gridData

‎CHANGELOG‎

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@@ -13,7 +13,7 @@ The rules for this file:
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* accompany each entry with github issue/PR number (Issue #xyz)
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-------------------------------------------------------------------------------
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01/16/2026 IAlibay, ollyfutur, conradolandia, orbeckst, PlethoraChutney,
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01/22/2026 IAlibay, ollyfutur, conradolandia, orbeckst, PlethoraChutney,
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Pradyumn-cloud
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* 1.1.0
@@ -24,10 +24,11 @@ The rules for this file:
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(issue #143)
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* Python 3.13 and 3.14 are now supported (PR #140)
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* Support for Python 3.9 and 3.10 is now dropped as per SPEC0 (PR #140)
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* all tests and data files are now included in the distribution (#156)
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Enhancements
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* `Grid` now accepts binary operations with any operand that can be
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* `Grid` now accepts binary operations with any operand that can be
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broadcasted to the grid's shape according to `numpy` broadcasting rules
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(PR #142)
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* `Grid` now allows forcing MRC/CCP4 maps to be read as volumes even when
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* Attempting binary operations on grids with different edges now raises an
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exception (PR #142)
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* updated metadata license identifier (#155)
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10/21/2023 IAlibay, orbeckst, lilyminium

‎MANIFEST.in‎

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include README.rst INSTALL CHANGELOG COPYING COPYING.LESSER AUTHORS
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include setup.py
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‎pyproject.toml‎

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@@ -8,7 +8,8 @@ build-backend = "setuptools.build_meta"
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[project]
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name = "GridDataFormats"
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description = "Reading and writing of data on regular grids in Python"
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license = {file = "COPYING.LESSER" }
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license = "LGPL-3.0-or-later"
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license-files = ["COPYING", "COPYING.LESSER", "AUTHORS"]
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authors = [
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{name = "Oliver Beckstein", email = "orbeckst@gmail.com"},
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]
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"Development Status :: 6 - Mature",
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"Environment :: Console",
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"Intended Audience :: Science/Research",
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"License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
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"Operating System :: POSIX",
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"Operating System :: MacOS :: MacOS X",
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"Operating System :: Microsoft :: Windows",
@@ -60,18 +60,18 @@ documentation = "https://www.mdanalysis.org/GridDataFormats/"
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[tool.setuptools]
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zip-safe = true
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include-package-data = true
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[tool.setuptools.packages.find]
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namespaces = false
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include=["gridData"]
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exclude=["devtools", "doc", "ci", "examples"]
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include = ["gridData", "gridData.tests", "gridData.tests.datafiles"]
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exclude = ["devtools", "doc", "ci", "examples"]
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[tool.setuptools.package-data]
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gridData = [
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"tests/datafiles/*.dx",
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"tests/datafiles/*.dx.gz",
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"tests/datafiles/*.ccp4",
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"tests/datafiles/*.mrc",
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"tests/datafiles/*.plt",
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"tests/datafiles/*.bz2",
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]

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