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‎.gitattributes‎

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src/scatterkit/_version.py export-subst

‎.github/ISSUE_TEMPLATE/Bug.md‎

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---
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name: Bug report
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about: Create a report to help us improve
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---
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**Expected behavior**
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<!--
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A clear and concise description of what you want to do and what you think should happen. (Code to reproduce the behavior can be added below).
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-->
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**Actual behavior**
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<!--
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What happened instead. Add as much detail as you can. Include (copy and paste) stack traces and any output.
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-->
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**Code to reproduce the behavior**
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<!--
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Show us how to reproduce the failiure. If you can, use trajectory files from the test data folder in `tests/data` or `https://github.com/maicos-devel/maicos/tree/main/tests/data`
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You can also attach (small) files to the section below or add URLs where to download an archive with all necessary files.
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Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible.
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``` python
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import maicos
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....
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```
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-->
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**Current version**
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<!--
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Please complete the following information to help us understand the issue better.
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- Which version are you using? (run `python -c "import maicos as mda; print(maicos.__version__)"`)
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- Which version of Python (`python -V`)?
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- Which operating system?
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---

‎.github/ISSUE_TEMPLATE/Feature.md‎

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---
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name: Feature request
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about: Suggest an idea for this project
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---
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**Is your feature request related to a problem? Please describe.**
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<!--A clear and concise description of what the problem is. Ex. I'm always frustrated when [...]-->
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**Describe the solution you'd like**
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<!--A clear and concise description of what you want to happen.-->
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**Describe alternatives you've considered**
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<!--A clear and concise description of any alternative solutions or features you've considered.-->
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**Additional context**
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<!--Add any other context or screenshots about the feature request here.-->

‎.github/dependabot.yml‎

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version: 2
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updates:
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- package-ecosystem: "github-actions"
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directory: "/"
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schedule:
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interval: monthly
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open-pull-requests-limit: 1
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groups:
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action-dependencies:
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patterns:
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- "*" # A wildcard to create one PR for all dependencies in the ecosystem

‎.github/pull_request_template.md‎

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<!-- What does this implement/fix? Explain your changes here. -->
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Fixes #
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Changes made in this Pull Request:
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-
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PR Checklist
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------------
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- [ ] Docs?
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- [ ] Issue raised/referenced?

‎.github/workflows/build.yml‎

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name: Build
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on:
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pull_request:
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paths:
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# build wheels in PR if this file changed
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- ".github/workflows/build.yml"
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# build wheels in PR if any of the build system files changed
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- "**/setup.py"
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- "**/pyproject.toml"
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- "**/MANIFEST.in"
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schedule:
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# check the build once a week on mondays
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- cron: "0 10 * * 1"
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workflow_dispatch:
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# allow manual triggering of the workflow
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jobs:
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build-wheels:
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name: wheels / ${{ matrix.os }}
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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# macos-13 is an intel runner, macos-15 is apple silicon
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os: [ubuntu-24.04, ubuntu-24.04-arm, windows-2025, macos-13, macos-15]
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steps:
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- uses: actions/checkout@v4
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with:
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fetch-depth: 0
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- name: Build wheels
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uses: pypa/cibuildwheel@v3.1.3
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- uses: actions/upload-artifact@v4
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with:
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name: wheel-${{ matrix.os }}
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path: ./wheelhouse/*.whl
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build-sdist:
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name: sdist
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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with:
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fetch-depth: 0
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- name: setup Python
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uses: actions/setup-python@v5
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with:
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python-version: "3.13"
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check-latest: true
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- name: Install dependencies
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run: python -m pip install wheel build tox
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- name: Build sdist
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run: python -m build --sdist --outdir dist .
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- name: Test build integrity
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run: tox -e build
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- uses: actions/upload-artifact@v4
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with:
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name: sdist
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path: dist/*.tar.gz
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release:
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name: Release package
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if: startsWith(github.ref, 'refs/tags/v') && github.event_name == 'workflow_dispatch'
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needs: [build-wheels, build-sdist]
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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/project/maicos
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permissions:
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id-token: write
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contents: write
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steps:
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- name: Download all artifacts
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uses: actions/download-artifact@v4
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with:
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path: dist
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merge-multiple: true
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- name: Publish distribution to PyPI
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uses: pypa/gh-action-pypi-publish@release/v1
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- name: Publish to GitHub release
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uses: softprops/action-gh-release@v2
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with:
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files: |
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dist/*.tar.gz
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dist/*.whl
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prerelease: ${{ contains(github.ref, '-rc') }}
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env:
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GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

‎.github/workflows/docs.yml‎

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name: Documentation
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on:
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push:
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branches: [main]
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tags: ["*"]
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pull_request:
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# Check all PR
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jobs:
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build:
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runs-on: ubuntu-latest
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permissions:
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contents: write
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steps:
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- uses: actions/checkout@v4
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with:
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fetch-depth: 0
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- name: setup Python
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uses: actions/setup-python@v5
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with:
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python-version: "3.13"
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check-latest: true
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- name: install dependencies
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run: python -m pip install tox gitpython
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- name: build documentation
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run: tox -e docs
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- name: Check for Changelog
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if: github.event_name == 'pull_request'
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run: python ./developer/check_changelog.py
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- name: put documentation in the website
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run: |
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git clone https://github.com/$GITHUB_REPOSITORY --branch gh-pages gh-pages
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rm -rf gh-pages/.git
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cd gh-pages
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REF_KIND=$(echo $GITHUB_REF | cut -d / -f2)
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if [[ "$REF_KIND" == "tags" ]]; then
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DOC_KIND="stable"
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else
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DOC_KIND="latest"
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fi
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rm -rf $DOC_KIND
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mv ../docs/build/html $DOC_KIND
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- name: deploy to gh-pages
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if: github.event_name == 'push'
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uses: peaceiris/actions-gh-pages@v4
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with:
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github_token: ${{ secrets.GITHUB_TOKEN }}
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publish_dir: ./gh-pages/
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force_orphan: true

‎.github/workflows/lint.yml‎

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name: Lint
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on:
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pull_request:
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branches: [main]
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jobs:
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lint:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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with:
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fetch-depth: 0
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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: "3.13"
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check-latest: true
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- name: Install dependencies
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run: python -m pip install tox
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- name: Lint the code
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run: tox -e lint

‎.github/workflows/readthedocs-link.yml‎

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name: Read the Docs link
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on:
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pull_request_target:
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types:
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- opened
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permissions:
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pull-requests: write
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jobs:
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documentation-links:
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runs-on: ubuntu-latest
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steps:
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- uses: readthedocs/actions/preview@v1
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with:
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project-slug: maicos

‎.github/workflows/tests-dev.yml‎

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name: Tests dev
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on:
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schedule:
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# check once a week on mondays
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- cron: '0 10 * * 1'
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jobs:
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tests-dev:
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runs-on: ubuntu-latest
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strategy:
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matrix:
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python-version: ["3.10", "3.13"]
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steps:
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- uses: actions/checkout@v4
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with:
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fetch-depth: 0
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v5
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install tests dependencies
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run: python -m pip install tox
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- name: Run tests against MDAnalysis dev version
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run: tox -e tests-dev

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