skpkg: set up scaffold and moved over docs, src, tests, news

.flake8

@@ -1,3 +1,5 @@
+# As of now, flake8 does not natively support configuration via pyproject.toml
+# https://github.com/microsoft/vscode-flake8/issues/135
 [flake8]
 exclude =
     .git,

.gitignore

@@ -10,6 +10,7 @@ __pycache__/
 .Python
 env/
 build/
+_build/
 develop-eggs/
 dist/
 downloads/
@@ -90,10 +91,3 @@ target/
 
 # Ipython Notebook
 .ipynb_checkpoints
-
-# version information
-setup.cfg
-/src/diffpy/*/version.cfg
-
-# Rever
-rever/

.isort.cfg

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

pyproject.toml

@@ -6,14 +6,14 @@ build-backend = "setuptools.build_meta"
 name = "diffpy.srmise"
 dynamic=['version', 'dependencies']
 authors = [
-  { name="Simon J.L. Billinge group", email="[email protected]" },
+  { name="Simon J.L. Billinge group", email="[email protected]" },
         {name="Luke Granlund", email="[email protected]"},
 ]
 maintainers = [
-  { name="Simon J.L. Billinge group", email="[email protected]" },
+  { name="Simon Billinge", email="[email protected]" },
 ]
 description = "Peak extraction and peak fitting tool for atomic pair distribution functions."
-keywords = ['peak extraction fitting PDF AIC multimodeling']
+keywords = ['peak extraction', 'fitting', 'PDF', 'AIC', 'multimodeling']
 readme = "README.rst"
 requires-python = ">=3.11, <3.14"
 classifiers = [
@@ -33,6 +33,7 @@ classifiers = [
         'Topic :: Scientific/Engineering :: Physics',
         'Topic :: Scientific/Engineering :: Chemistry',
         'Topic :: Software Development :: Libraries',
+
 ]
 
 [project.urls]
@@ -62,6 +63,11 @@ exclude-file = ".codespell/ignore_lines.txt"
 ignore-words = ".codespell/ignore_words.txt"
 skip = "*.cif,*.dat"
 
+[tool.docformatter]
+recursive = true
+wrap-summaries = 72
+wrap-descriptions = 72
+
 [tool.black]
 line-length = 115
 include = '\.pyi?$'