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Release/0.1.0
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‎.github/workflows/pre-commit.yml‎

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name: Continuous Integration
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on:
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[push, pull_request]
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jobs:
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pre-commit:
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runs-on: ubuntu-latest
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timeout-minutes: 10
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strategy:
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matrix:
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python-version: [3.8]
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steps:
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- uses: actions/checkout@v2
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v2
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install python dependencies
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run: |
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pip install --upgrade pip
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pip install -e .[pre-commit]
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reentry scan
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- name: Run pre-commit
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run: |
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pre-commit install
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pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )

‎.github/workflows/publish.yml‎

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name: Publish on Test PyPI and PyPI
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on:
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push:
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branches:
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# Commits pushed to release/ branches are published on Test PyPI if they
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# have a new version number.
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- "release/**"
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tags:
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# Tags that start with the "v" prefix are published on PyPI.
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- "v*"
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jobs:
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build-and-publish-test:
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name: Build and publish on TestPyPI
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if: startsWith(github.ref, 'refs/heads/release/')
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runs-on: ubuntu-latest
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environment:
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name: Test PyPI
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url: https://test.pypi.org/project/aiidalab/
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steps:
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- uses: actions/checkout@v2
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- name: Set up Python 3.8
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uses: actions/setup-python@v2
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with:
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python-version: 3.8
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- name: Install pypa/build
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run: python -m pip install build
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- name: Build a binary wheel and a source tarball
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run: >-
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python -m
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build
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--sdist
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--wheel
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--outdir dist/
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.
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- name: Publish distribution on Test PyPI
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uses: pypa/gh-action-pypi-publish@release/v1
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with:
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user: __token__
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password: ${{ secrets.PYPI_API_TOKEN }}
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repository_url: https://test.pypi.org/legacy/
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build-and-publish:
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name: Build and publish on PyPI
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if: startsWith(github.ref, 'refs/tags')
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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/aiidalab/
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steps:
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- uses: actions/checkout@v2
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- name: Set up Python 3.8
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uses: actions/setup-python@v2
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with:
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python-version: 3.8
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- name: Install pypa/build
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run: python -m pip install build
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- name: Build a binary wheel and a source tarball
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run: >-
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python -m
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build
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--sdist
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--wheel
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--outdir dist/
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.
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- name: Publish distribution on PyPI
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uses: pypa/gh-action-pypi-publish@release/v1
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with:
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user: __token__
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password: ${{ secrets.PYPI_API_TOKEN }}

‎.gitignore‎

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# Created by https://www.toptal.com/developers/gitignore/api/vscode,macos,vim,python
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# Edit at https://www.toptal.com/developers/gitignore?templates=vscode,macos,vim,python
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### macOS ###
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# General
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.DS_Store
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.AppleDouble
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.LSOverride
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# Icon must end with two \r
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Icon
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# Thumbnails
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._*
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# Files that might appear in the root of a volume
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.DocumentRevisions-V100
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.fseventsd
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.Spotlight-V100
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.TemporaryItems
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.Trashes
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.VolumeIcon.icns
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.com.apple.timemachine.donotpresent
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# Directories potentially created on remote AFP share
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.AppleDB
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.AppleDesktop
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Network Trash Folder
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Temporary Items
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.apdisk
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### Python ###
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# Byte-compiled / optimized / DLL files
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__pycache__/
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*.py[cod]
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*$py.class
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# C extensions
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*.so
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# Distribution / packaging
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.Python
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build/
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develop-eggs/
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dist/
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downloads/
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eggs/
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.eggs/
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lib/
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lib64/
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parts/
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sdist/
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var/
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wheels/
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pip-wheel-metadata/
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share/python-wheels/
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*.egg-info/
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.installed.cfg
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*.egg
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MANIFEST
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# PyInstaller
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# Usually these files are written by a python script from a template
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# before PyInstaller builds the exe, so as to inject date/other infos into it.
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*.manifest
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*.spec
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# Installer logs
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pip-log.txt
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pip-delete-this-directory.txt
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# Unit test / coverage reports
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htmlcov/
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.tox/
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.nox/
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.coverage
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.coverage.*
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.cache
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nosetests.xml
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coverage.xml
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*.cover
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*.py,cover
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.hypothesis/
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.pytest_cache/
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pytestdebug.log
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# Translations
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*.mo
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*.pot
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# Django stuff:
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*.log
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local_settings.py
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db.sqlite3
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db.sqlite3-journal
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# Flask stuff:
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instance/
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.webassets-cache
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# Scrapy stuff:
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.scrapy
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# Sphinx documentation
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docs/_build/
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doc/_build/
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# PyBuilder
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target/
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# Jupyter Notebook
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.ipynb_checkpoints
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# IPython
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profile_default/
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ipython_config.py
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# pyenv
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.python-version
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# pipenv
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# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
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# However, in case of collaboration, if having platform-specific dependencies or dependencies
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# having no cross-platform support, pipenv may install dependencies that don't work, or not
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# install all needed dependencies.
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#Pipfile.lock
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# PEP 582; used by e.g. github.com/David-OConnor/pyflow
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__pypackages__/
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# Celery stuff
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celerybeat-schedule
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celerybeat.pid
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# SageMath parsed files
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*.sage.py
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# Environments
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.env
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.venv
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env/
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venv/
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ENV/
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env.bak/
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venv.bak/
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pythonenv*
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# Spyder project settings
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.spyderproject
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.spyproject
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# Rope project settings
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.ropeproject
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# mkdocs documentation
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/site
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# mypy
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.mypy_cache/
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.dmypy.json
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dmypy.json
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# Pyre type checker
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.pyre/
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# pytype static type analyzer
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.pytype/
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# profiling data
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.prof
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### Vim ###
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# Swap
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[._]*.s[a-v][a-z]
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!*.svg # comment out if you don't need vector files
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[._]*.sw[a-p]
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[._]s[a-rt-v][a-z]
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[._]ss[a-gi-z]
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[._]sw[a-p]
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# Session
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Session.vim
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Sessionx.vim
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# Temporary
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.netrwhist
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*~
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# Auto-generated tag files
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tags
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# Persistent undo
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[._]*.un~
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### vscode ###
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.vscode/*
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!.vscode/settings.json
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!.vscode/tasks.json
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!.vscode/launch.json
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!.vscode/extensions.json
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*.code-workspace
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/dev_nb
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# End of https://www.toptal.com/developers/gitignore/api/vscode,macos,vim,python

‎.pre-commit-config.yaml‎

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# # Install pre-commit hooks via
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# pre-commit install
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repos:
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- repo: https://github.com/pre-commit/pre-commit-hooks
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rev: v3.4.0
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hooks:
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- id: check-yaml
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- id: check-json
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- id: trailing-whitespace
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- repo: https://github.com/psf/black
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rev: 20.8b1
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hooks:
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- id: black
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language_version: python3
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name: black
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exclude: versioneer.py|pyepal/_version.py|^docs/
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entry: black
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types: [python]
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- repo: https://github.com/pre-commit/mirrors-isort
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rev: "v5.6.4" # Use the revision sha / tag you want to point at
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hooks:
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- id: isort
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name: isort
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language: system
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types: [python]
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entry: isort
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- repo: local
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hooks:
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# prospector: collection of linters
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- id: pylint
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name: pylint
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entry: pylint
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types: [python]
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language: system
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