From 6ac7db2ef2cef243f65c572b8cf5cd4e18854adb Mon Sep 17 00:00:00 2001 From: Kai Wagoner-Oshima Date: Sun, 22 Jun 2025 14:30:11 -0400 Subject: [PATCH 1/3] fix: chagned line length to 115 --- .flake8 | 2 ++ .isort.cfg | 1 + pyproject.toml | 21 ++++++++++----------- 3 files changed, 13 insertions(+), 11 deletions(-) diff --git a/.flake8 b/.flake8 index 2d2cb16..04d2d0b 100644 --- a/.flake8 +++ b/.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, diff --git a/.isort.cfg b/.isort.cfg index e0926f4..7ce0fb1 100644 --- a/.isort.cfg +++ b/.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 diff --git a/pyproject.toml b/pyproject.toml index ce2f2b1..9ae8b5a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,22 +6,20 @@ build-backend = "setuptools.build_meta" name = "diffpy.srmise" dynamic=['version', 'dependencies'] authors = [ - { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, - {name="Luke Granlund", email="granlund@pa.msu.edu"}, + { name="Simon Billinge", email="sb2896@columbia.edu" }, ] maintainers = [ - { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, + { name="Simon Billinge", email="sb2896@columbia.edu" }, ] -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', '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', @@ -32,7 +30,6 @@ classifiers = [ 'Programming Language :: Python :: 3.13', 'Topic :: Scientific/Engineering :: Physics', 'Topic :: Scientific/Engineering :: Chemistry', - 'Topic :: Software Development :: Libraries', ] [project.urls] @@ -45,9 +42,6 @@ template = "{tag}" dev_template = "{tag}" dirty_template = "{tag}" -[project.scripts] -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) @@ -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?$' From 6eaa782eba2dddba6a0b58d6369886d0a41e9106 Mon Sep 17 00:00:00 2001 From: Kai Wagoner-Oshima Date: Sun, 22 Jun 2025 14:40:38 -0400 Subject: [PATCH 2/3] chore: move LICENSE files over to scaffold --- LICENSE_PDFgui.rst => LICENSE-PDFgui.rst | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename LICENSE_PDFgui.rst => LICENSE-PDFgui.rst (100%) diff --git a/LICENSE_PDFgui.rst b/LICENSE-PDFgui.rst similarity index 100% rename from LICENSE_PDFgui.rst rename to LICENSE-PDFgui.rst From 19ecdb41a76576f3c27caec10b95b50553bbe17b Mon Sep 17 00:00:00 2001 From: Kai Wagoner-Oshima Date: Sun, 22 Jun 2025 16:58:54 -0400 Subject: [PATCH 3/3] fix: Fixed issues with pyproject.toml --- .gitignore | 8 +------- pyproject.toml | 13 ++++++++++--- 2 files changed, 11 insertions(+), 10 deletions(-) diff --git a/.gitignore b/.gitignore index a25212e..099e294 100644 --- a/.gitignore +++ b/.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/ diff --git a/pyproject.toml b/pyproject.toml index 9ae8b5a..0a98f3b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,20 +6,22 @@ build-backend = "setuptools.build_meta" name = "diffpy.srmise" dynamic=['version', 'dependencies'] authors = [ - { name="Simon Billinge", email="sb2896@columbia.edu" }, + { name="Simon J.L. Billinge group", email="sb2896@columbia.edu" }, + {name="Luke Granlund", email="granlund@pa.msu.edu"}, ] maintainers = [ { name="Simon Billinge", email="sb2896@columbia.edu" }, ] -description = "Peak extraction and peak fitting tool for atomic pair distribution functions" +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 :: 5 - Production/Stable', + 'Development Status :: 3 - Alpha', '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', @@ -30,6 +32,8 @@ classifiers = [ 'Programming Language :: Python :: 3.13', 'Topic :: Scientific/Engineering :: Physics', 'Topic :: Scientific/Engineering :: Chemistry', + 'Topic :: Software Development :: Libraries', + ] [project.urls] @@ -42,6 +46,9 @@ template = "{tag}" dev_template = "{tag}" dirty_template = "{tag}" +[project.scripts] +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)