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cookiecutter fixes and cleanups
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.flake8

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# As of now, flake8 does not natively support configuration via pyproject.toml
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# https://github.com/microsoft/vscode-flake8/issues/135
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[flake8]
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exclude =
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.git,
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__pycache__,
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build,
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dist,
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doc/source/conf.py
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max-line-length = 115
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max-line-length = 79
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# Ignore some style 'errors' produced while formatting by 'black'
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# https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings
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extend-ignore = E203

.gitignore

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# Ipython Notebook
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.ipynb_checkpoints
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# version information
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setup.cfg
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/src/diffpy/*/version.cfg
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# Rever
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rever/

.isort.cfg

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[settings]
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line_length = 115
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# Keep import statement below line_length character limit
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line_length = 79
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multi_line_output = 3
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include_trailing_comma = True

AUTHORS.rst

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Authors
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=======
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Billinge Group and community contributors.
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Billinge Group members and community contributors
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Contributors
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------------

CHANGELOG.rst

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=============
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.. current developments
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0.2.0
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=====
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**Added:**
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* tutorial added to documentation
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* Add tutorial to documentation
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* Added api documentation
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* Add GitHub release workflow
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* add docstrings to functions without docstrings
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* Added `codespell` for spell check on all files.
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* Added longer description to README along with proper citation for `diffpy.fourigui`
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**Changed:**
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* support for python < 3.13
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**Fixed:**
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* test warning applycutoff test
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* added [project.scripts] to pyproject.toml
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* Fixed deprecation warning presented by numpy2
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* Suppress the `RuntimeWarning` in tests for the `applycutoff` function
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* cookiecut to group's Python package standard
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* add pip packages under pip.txt
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* Recut to group's package standard, fix installation
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* remove time dependency in pip, conda.txt
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* qmin/qmax limits in reciprocal space grid so qmin and qmax are not excluded
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**Removed:**
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* debug.py file for running tests
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* Removed support for python `<3.11`

LICENSE.rst

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BSD 3-Clause License
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Copyright (c) 2024, The Trustees of Columbia University
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in the City of New York.
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Copyright (c) 2025, The Trustees of Columbia University in the City of New York.
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All rights reserved.
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Redistribution and use in source and binary forms, with or without

README.rst

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.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue
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:target: https://github.com/diffpy/diffpy.fourigui/issues
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Tool for visualizing 3D diffraction and PDF Images.
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Tool for visualizing 3D diffraction and PDF images.
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Diffpy.fourigui is a tool to visualize and process 3D data sets written with the Python programming language.
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Diffpy.fourigui always displays one slice perpendicular to one axis and allows scrolling through the 3D data set along

pyproject.toml

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name = "diffpy.fourigui"
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dynamic=['version', 'dependencies']
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authors = [
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{ name="Simon J.L. Billinge group", email="[email protected]" },
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{ name="Simon Billinge", email="[email protected]" },
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]
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maintainers = [
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{ name="Simon J.L. Billinge group", email="[email protected]" },
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{ name="Simon Billinge", email="[email protected]" },
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]
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description = "Tool for visualizing 3D diffraction and PDF Images."
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keywords = ['diffraction', 'pdf', 'pair distribution function', 'gui']
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description = "Tool for visualizing 3D diffraction and PDF images."
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keywords = ['diffraction', 'PDF', 'pair distribution function', 'gui']
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readme = "README.rst"
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requires-python = ">=3.11, <3.14"
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classifiers = [
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'Topic :: Scientific/Engineering :: Chemistry',
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]
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[project.scripts]
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fourigui = "diffpy.fourigui.fourigui:main"
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[project.urls]
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Homepage = "https://github.com/diffpy/diffpy.fourigui/"
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Issues = "https://github.com/diffpy/diffpy.fourigui/issues/"
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skip = "*.cif,*.dat"
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[tool.black]
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line-length = 115
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line-length = 79
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include = '\.pyi?$'
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exclude = '''
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/(

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