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Merged
merged 3 commits into from
Jun 22, 2025
Merged

skpkg: set up scaffold and moved over docs, src, tests, news #165

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6ac7db2
fix: chagned line length to 115
kwagoner94 Jun 22, 2025
6eaa782
chore: move LICENSE files over to scaffold
kwagoner94 Jun 22, 2025
19ecdb4
fix: Fixed issues with pyproject.toml
kwagoner94 Jun 22, 2025
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2 changes: 2 additions & 0 deletions .flake8
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Original file line number Diff line number Diff line change
@@ -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,
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1 change: 1 addition & 0 deletions .isort.cfg
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@@ -1,4 +1,5 @@
[settings]
# Keep import statement below line_length character limit
line_length = 115
multi_line_output = 3
include_trailing_comma = True
0 LICENSE_PDFgui.rst → LICENSE-PDFgui.rst
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21 changes: 10 additions & 11 deletions pyproject.toml
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Expand Up @@ -6,22 +6,20 @@ build-backend = "setuptools.build_meta"
name = "diffpy.srmise"
dynamic=['version', 'dependencies']
authors = [
{ name="Simon J.L. Billinge group", email="[email protected]" },
{name="Luke Granlund", email="[email protected]"},
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we want to keep Luke's name. We never want to "drop" authors.

{ name="Simon Billinge", 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']
description = "Peak extraction and peak fitting tool for atomic pair distribution functions"
keywords = ['peak extraction', 'fitting', 'PDF', 'AIC', 'multimodeling']
readme = "README.rst"
requires-python = ">=3.11, <3.14"
classifiers = [
'Development Status :: 3 - Alpha',
'Development Status :: 5 - Production/Stable',
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this should probably stay as 3 or 4

'Environment :: Console',
'Intended Audience :: Developers',
'Intended Audience :: Science/Research',
'Intended Audience :: Education',
'License :: OSI Approved :: BSD License',
'Operating System :: MacOS :: MacOS X',
'Operating System :: Microsoft :: Windows',
Expand All @@ -32,7 +30,6 @@ classifiers = [
'Programming Language :: Python :: 3.13',
'Topic :: Scientific/Engineering :: Physics',
'Topic :: Scientific/Engineering :: Chemistry',
'Topic :: Software Development :: Libraries',
]

[project.urls]
Expand All @@ -45,9 +42,6 @@ template = "{tag}"
dev_template = "{tag}"
dirty_template = "{tag}"

[project.scripts]
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we need this.

srmise = "diffpy.srmise.applications.extract:main"

[tool.setuptools.packages.find]
where = ["src"] # list of folders that contain the packages (["."] by default)
include = ["*"] # package names should match these glob patterns (["*"] by default)
Expand All @@ -62,6 +56,11 @@ 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?$'
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