style: cookiecutter and pre-commit formatting updates

.flake8

@@ -1,11 +1,13 @@
+# As of now, flake8 does not natively support configuration via pyproject.toml
+# https://github.com/microsoft/vscode-flake8/issues/135
 [flake8]
 exclude =
     .git,
     __pycache__,
     build,
     dist,
     doc/source/conf.py
-max-line-length = 115
+max-line-length = 79
 # Ignore some style 'errors' produced while formatting by 'black'
 # https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings
 extend-ignore = E203

.gitignore

@@ -90,10 +90,3 @@ target/
 
 # Ipython Notebook
 .ipynb_checkpoints
-
-# version information
-setup.cfg
-/src/diffpy/*/version.cfg
-
-# Rever
-rever/

.isort.cfg

@@ -1,4 +1,5 @@
 [settings]
-line_length = 115
+# Keep import statement below line_length character limit
+line_length = 79
 multi_line_output = 3
 include_trailing_comma = True

AUTHORS.rst

@@ -1,7 +1,7 @@
 Authors
 =======
 
-Billinge Group and community contributors.
+Billinge Group members and community contributors
 
 Contributors
 ------------

LICENSE.rst

@@ -1,7 +1,6 @@
 BSD 3-Clause License
 
-Copyright (c) 2024, The Trustees of Columbia University
-in the City of New York.
+Copyright (c) 2025, The Trustees of Columbia University in the City of New York.
 All rights reserved.
 
 Redistribution and use in source and binary forms, with or without

README.rst

@@ -35,7 +35,7 @@
 .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue
         :target: https://github.com/diffpy/diffpy.fourigui/issues
 
-Tool for visualizing 3D diffraction and PDF Images.
+Tool for visualizing 3D diffraction and PDF images.
 
 Diffpy.fourigui is a tool to visualize and process 3D data sets written with the Python programming language.
 Diffpy.fourigui always displays one slice perpendicular to one axis and allows scrolling through the 3D data set along
@@ -129,4 +129,4 @@ Before contributing, please read our `Code of Conduct <https://github.com/diffpy
 Contact
 -------
 
-For more information on diffpy.fourigui please visit the project `web-page <https://diffpy.github.io/>`_ or email Prof. Simon Billinge at sb2896@columbia.edu.
+For more information on diffpy.fourigui please visit the project `web-page <https://diffpy.github.io/>`_ or email Prof. Simon Billinge at sbillinge@columbia.edu.

doc/source/conf.py

@@ -223,7 +223,13 @@
 # (source start file, target name, title,
 # author, documentclass [howto, manual, or own class]).
 latex_documents = [
-    ("index", "diffpy.fourigui.tex", "diffpy.fourigui Documentation", ab_authors, "manual"),
+    (
+        "index",
+        "diffpy.fourigui.tex",
+        "diffpy.fourigui Documentation",
+        ab_authors,
+        "manual",
+    ),
 ]
 
 # The name of an image file (relative to this directory) to place at the top of
@@ -251,7 +257,15 @@
 
 # One entry per manual page. List of tuples
 # (source start file, name, description, authors, manual section).
-man_pages = [("index", "diffpy.fourigui", "diffpy.fourigui Documentation", ab_authors, 1)]
+man_pages = [
+    (
+        "index",
+        "diffpy.fourigui",
+        "diffpy.fourigui Documentation",
+        ab_authors,
+        1,
+    )
+]
 
 # If true, show URL addresses after external links.
 # man_show_urls = False

doc/source/index.rst

@@ -4,7 +4,7 @@
 
 .. |title| replace:: diffpy.fourigui documentation
 
-diffpy.fourigui - Tool for visualizing 3D diffraction and PDF Images..
+diffpy.fourigui - Tool for visualizing 3D diffraction and PDF images.
 
 | Software version |release|.
 | Last updated |today|.
@@ -37,7 +37,6 @@ Table of contents
    release
    Package API <api/diffpy.fourigui>
 
-
 =======
 Indices
 =======

doc/source/license.rst

@@ -9,8 +9,7 @@ OPEN SOURCE LICENSE AGREEMENT
 =============================
 BSD 3-Clause License
 
-Copyright (c) 2024, The Trustees of Columbia University in
-the City of New York.
+Copyright (c) 2025, The Trustees of Columbia University in the City of New York.
 All Rights Reserved.
 
 Redistribution and use in source and binary forms, with or without

pyproject.toml

@@ -6,13 +6,13 @@ build-backend = "setuptools.build_meta"
 name = "diffpy.fourigui"
 dynamic=['version', 'dependencies']
 authors = [
-  { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
+  { name="Simon Billinge", email="sbillinge@columbia.edu" },
 ]
 maintainers = [
-  { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
+  { name="Simon Billinge", email="sbillinge@columbia.edu" },
 ]
-description = "Tool for visualizing 3D diffraction and PDF Images."
-keywords = ['diffraction', 'pdf', 'pair distribution function', 'gui']
+description = "Tool for visualizing 3D diffraction and PDF images."
+keywords = ['diffraction', 'PDF', 'pair distribution function', 'gui']
 readme = "README.rst"
 requires-python = ">=3.11, <3.14"
 classifiers = [
@@ -32,9 +32,6 @@ classifiers = [
         'Topic :: Scientific/Engineering :: Chemistry',
 ]
 
-[project.scripts]
-fourigui = "diffpy.fourigui.fourigui:main"
-
 [project.urls]
 Homepage = "https://github.com/diffpy/diffpy.fourigui/"
 Issues = "https://github.com/diffpy/diffpy.fourigui/issues/"
@@ -60,7 +57,7 @@ ignore-words = ".codespell/ignore_words.txt"
 skip = "*.cif,*.dat"
 
 [tool.black]
-line-length = 115
+line-length = 79
 include = '\.pyi?$'
 exclude = '''
 /(

src/diffpy/__init__.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 ##############################################################################
 #
-# (c) 2024 The Trustees of Columbia University in the City of New York.
+# (c) 2025 The Trustees of Columbia University in the City of New York.
 # All rights reserved.
 #
 # File coded by: Billinge Group members and community contributors.

src/diffpy/fourigui/__init__.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 ##############################################################################
 #
-# (c) 2024 The Trustees of Columbia University in the City of New York.
+# (c) 2025 The Trustees of Columbia University in the City of New York.
 # All rights reserved.
 #
 # File coded by: Billinge Group members and community contributors.
@@ -12,7 +12,7 @@
 # See LICENSE.rst for license information.
 #
 ##############################################################################
-"""Tool for visualizing 3D diffraction and PDF Images."""
+"""Tool for visualizing 3D diffraction and PDF images."""
 
 # package version
 from diffpy.fourigui.version import __version__