From d863058ed3089b281aeb8f5576eb4e8bf95395b2 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 18 Jun 2025 10:54:29 -0400 Subject: [PATCH 1/3] skpkg: pc autofixes with updated config files --- .flake8 | 2 +- .isort.cfg | 2 +- .pre-commit-config.yaml | 1 - src/diffpy/srreal/bondcalculator.py | 5 ++++- src/diffpy/srreal/bvscalculator.py | 5 ++++- src/diffpy/srreal/overlapcalculator.py | 5 ++++- src/diffpy/srreal/pdfcalculator.py | 26 ++++++++++++++++++---- src/diffpy/srreal/peakprofile.py | 6 ++++- src/diffpy/srreal/peakwidthmodel.py | 7 +++++- src/diffpy/srreal/scatteringfactortable.py | 8 ++++++- tests/test_atomradiitable.py | 6 ++++- tests/test_bondcalculator.py | 6 ++++- tests/test_overlapcalculator.py | 6 ++++- tests/test_pdfbaseline.py | 7 +++++- tests/test_pdfcalculator.py | 7 +++++- tests/test_peakwidthmodel.py | 6 ++++- tests/test_structureadapter.py | 5 ++++- 17 files changed, 90 insertions(+), 20 deletions(-) diff --git a/.flake8 b/.flake8 index 04d2d0b..7b2865c 100644 --- a/.flake8 +++ b/.flake8 @@ -7,7 +7,7 @@ exclude = 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 diff --git a/.isort.cfg b/.isort.cfg index 7ce0fb1..86f162b 100644 --- a/.isort.cfg +++ b/.isort.cfg @@ -1,5 +1,5 @@ [settings] # Keep import statement below line_length character limit -line_length = 115 +line_length = 79 multi_line_output = 3 include_trailing_comma = True diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 754e532..0e4a84d 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -14,7 +14,6 @@ repos: rev: v4.6.0 hooks: - id: check-yaml - exclude: ^conda-recipe/meta\.yaml$ - id: end-of-file-fixer - id: trailing-whitespace - id: check-case-conflict diff --git a/src/diffpy/srreal/bondcalculator.py b/src/diffpy/srreal/bondcalculator.py index 2d9a68d..281ea7d 100644 --- a/src/diffpy/srreal/bondcalculator.py +++ b/src/diffpy/srreal/bondcalculator.py @@ -19,7 +19,10 @@ __all__ = ["BondCalculator"] from diffpy.srreal.srreal_ext import BondCalculator -from diffpy.srreal.wraputils import propertyFromExtDoubleAttr, setattrFromKeywordArguments +from diffpy.srreal.wraputils import ( + propertyFromExtDoubleAttr, + setattrFromKeywordArguments, +) # property wrappers to C++ double attributes diff --git a/src/diffpy/srreal/bvscalculator.py b/src/diffpy/srreal/bvscalculator.py index 7cc1bce..82ff5a3 100644 --- a/src/diffpy/srreal/bvscalculator.py +++ b/src/diffpy/srreal/bvscalculator.py @@ -19,7 +19,10 @@ __all__ = ["BVSCalculator"] from diffpy.srreal.srreal_ext import BVSCalculator -from diffpy.srreal.wraputils import propertyFromExtDoubleAttr, setattrFromKeywordArguments +from diffpy.srreal.wraputils import ( + propertyFromExtDoubleAttr, + setattrFromKeywordArguments, +) # Property wrappers to C++ double attributes diff --git a/src/diffpy/srreal/overlapcalculator.py b/src/diffpy/srreal/overlapcalculator.py index 9747a22..ab41037 100644 --- a/src/diffpy/srreal/overlapcalculator.py +++ b/src/diffpy/srreal/overlapcalculator.py @@ -19,7 +19,10 @@ __all__ = ["OverlapCalculator"] from diffpy.srreal.srreal_ext import OverlapCalculator -from diffpy.srreal.wraputils import propertyFromExtDoubleAttr, setattrFromKeywordArguments +from diffpy.srreal.wraputils import ( + propertyFromExtDoubleAttr, + setattrFromKeywordArguments, +) # property wrappers to C++ double attributes diff --git a/src/diffpy/srreal/pdfcalculator.py b/src/diffpy/srreal/pdfcalculator.py index b1c9d12..e24b3e5 100644 --- a/src/diffpy/srreal/pdfcalculator.py +++ b/src/diffpy/srreal/pdfcalculator.py @@ -18,8 +18,16 @@ PDFCalculator -- calculate PDF by peak summation in real space """ -from diffpy.srreal.srreal_ext import DebyePDFCalculator, PDFCalculator, fftftog, fftgtof -from diffpy.srreal.wraputils import propertyFromExtDoubleAttr, setattrFromKeywordArguments +from diffpy.srreal.srreal_ext import ( + DebyePDFCalculator, + PDFCalculator, + fftftog, + fftgtof, +) +from diffpy.srreal.wraputils import ( + propertyFromExtDoubleAttr, + setattrFromKeywordArguments, +) # exported items __all__ = """ @@ -28,7 +36,12 @@ """.split() # imports for backward compatibility -from diffpy.srreal.pdfbaseline import LinearBaseline, PDFBaseline, ZeroBaseline, makePDFBaseline +from diffpy.srreal.pdfbaseline import ( + LinearBaseline, + PDFBaseline, + ZeroBaseline, + makePDFBaseline, +) from diffpy.srreal.pdfenvelope import ( PDFEnvelope, QResolutionEnvelope, @@ -38,7 +51,12 @@ makePDFEnvelope, ) from diffpy.srreal.peakprofile import PeakProfile -from diffpy.srreal.peakwidthmodel import ConstantPeakWidth, DebyeWallerPeakWidth, JeongPeakWidth, PeakWidthModel +from diffpy.srreal.peakwidthmodel import ( + ConstantPeakWidth, + DebyeWallerPeakWidth, + JeongPeakWidth, + PeakWidthModel, +) # silence the pyflakes syntax checker assert all((fftftog, fftgtof)) diff --git a/src/diffpy/srreal/peakprofile.py b/src/diffpy/srreal/peakprofile.py index ff1044f..7692e1d 100644 --- a/src/diffpy/srreal/peakprofile.py +++ b/src/diffpy/srreal/peakprofile.py @@ -23,7 +23,11 @@ __all__ = ["PeakProfile", "GaussianProfile", "CroppedGaussianProfile"] from diffpy.srreal import _final_imports -from diffpy.srreal.srreal_ext import CroppedGaussianProfile, GaussianProfile, PeakProfile +from diffpy.srreal.srreal_ext import ( + CroppedGaussianProfile, + GaussianProfile, + PeakProfile, +) from diffpy.srreal.wraputils import propertyFromExtDoubleAttr # class PeakProfile ---------------------------------------------------------- diff --git a/src/diffpy/srreal/peakwidthmodel.py b/src/diffpy/srreal/peakwidthmodel.py index cb0acb9..c588497 100644 --- a/src/diffpy/srreal/peakwidthmodel.py +++ b/src/diffpy/srreal/peakwidthmodel.py @@ -23,7 +23,12 @@ __all__ = ["PeakWidthModel", "ConstantPeakWidth", "DebyeWallerPeakWidth", "JeongPeakWidth"] from diffpy.srreal import _final_imports -from diffpy.srreal.srreal_ext import ConstantPeakWidth, DebyeWallerPeakWidth, JeongPeakWidth, PeakWidthModel +from diffpy.srreal.srreal_ext import ( + ConstantPeakWidth, + DebyeWallerPeakWidth, + JeongPeakWidth, + PeakWidthModel, +) from diffpy.srreal.wraputils import propertyFromExtDoubleAttr # class PeakWidthModel ------------------------------------------------------- diff --git a/src/diffpy/srreal/scatteringfactortable.py b/src/diffpy/srreal/scatteringfactortable.py index a53ce54..b98fcb3 100644 --- a/src/diffpy/srreal/scatteringfactortable.py +++ b/src/diffpy/srreal/scatteringfactortable.py @@ -20,7 +20,13 @@ __all__ = ["ScatteringFactorTable", "SFTXray", "SFTElectron", "SFTNeutron", "SFTElectronNumber", "SFAverage"] from diffpy.srreal.sfaverage import SFAverage -from diffpy.srreal.srreal_ext import ScatteringFactorTable, SFTElectron, SFTElectronNumber, SFTNeutron, SFTXray +from diffpy.srreal.srreal_ext import ( + ScatteringFactorTable, + SFTElectron, + SFTElectronNumber, + SFTNeutron, + SFTXray, +) # Pickling Support ----------------------------------------------------------- diff --git a/tests/test_atomradiitable.py b/tests/test_atomradiitable.py index 158a6f4..c69b6ed 100644 --- a/tests/test_atomradiitable.py +++ b/tests/test_atomradiitable.py @@ -8,7 +8,11 @@ import pytest -from diffpy.srreal.atomradiitable import AtomRadiiTable, ConstantRadiiTable, CovalentRadiiTable +from diffpy.srreal.atomradiitable import ( + AtomRadiiTable, + ConstantRadiiTable, + CovalentRadiiTable, +) # ---------------------------------------------------------------------------- diff --git a/tests/test_bondcalculator.py b/tests/test_bondcalculator.py index cd69fe5..808b639 100644 --- a/tests/test_bondcalculator.py +++ b/tests/test_bondcalculator.py @@ -8,7 +8,11 @@ import numpy import pytest -from testutils import loadDiffPyStructure, loadObjCrystCrystal, pickle_with_attr +from testutils import ( + loadDiffPyStructure, + loadObjCrystCrystal, + pickle_with_attr, +) from diffpy.srreal.bondcalculator import BondCalculator diff --git a/tests/test_overlapcalculator.py b/tests/test_overlapcalculator.py index 5a7a204..07c0bd9 100644 --- a/tests/test_overlapcalculator.py +++ b/tests/test_overlapcalculator.py @@ -9,7 +9,11 @@ import numpy import pytest -from testutils import loadDiffPyStructure, loadObjCrystCrystal, pickle_with_attr +from testutils import ( + loadDiffPyStructure, + loadObjCrystCrystal, + pickle_with_attr, +) from diffpy.srreal.atomradiitable import CovalentRadiiTable from diffpy.srreal.overlapcalculator import OverlapCalculator diff --git a/tests/test_pdfbaseline.py b/tests/test_pdfbaseline.py index 20535ce..d07f688 100644 --- a/tests/test_pdfbaseline.py +++ b/tests/test_pdfbaseline.py @@ -9,7 +9,12 @@ import numpy from testutils import pickle_with_attr -from diffpy.srreal.pdfbaseline import LinearBaseline, PDFBaseline, ZeroBaseline, makePDFBaseline +from diffpy.srreal.pdfbaseline import ( + LinearBaseline, + PDFBaseline, + ZeroBaseline, + makePDFBaseline, +) from diffpy.srreal.pdfcalculator import PDFCalculator # ---------------------------------------------------------------------------- diff --git a/tests/test_pdfcalculator.py b/tests/test_pdfcalculator.py index ef45a6b..f1c9c38 100644 --- a/tests/test_pdfcalculator.py +++ b/tests/test_pdfcalculator.py @@ -7,7 +7,12 @@ import unittest import numpy -from testutils import _maxNormDiff, datafile, loadDiffPyStructure, pickle_with_attr +from testutils import ( + _maxNormDiff, + datafile, + loadDiffPyStructure, + pickle_with_attr, +) from diffpy.srreal.pdfcalculator import PDFCalculator, fftftog, fftgtof diff --git a/tests/test_peakwidthmodel.py b/tests/test_peakwidthmodel.py index 6c83cd1..e6566e9 100644 --- a/tests/test_peakwidthmodel.py +++ b/tests/test_peakwidthmodel.py @@ -10,7 +10,11 @@ from testutils import loadDiffPyStructure from diffpy.srreal.pdfcalculator import DebyePDFCalculator, PDFCalculator -from diffpy.srreal.peakwidthmodel import DebyeWallerPeakWidth, JeongPeakWidth, PeakWidthModel +from diffpy.srreal.peakwidthmodel import ( + DebyeWallerPeakWidth, + JeongPeakWidth, + PeakWidthModel, +) from diffpy.srreal.structureadapter import createStructureAdapter # ---------------------------------------------------------------------------- diff --git a/tests/test_structureadapter.py b/tests/test_structureadapter.py index 697c355..384421f 100644 --- a/tests/test_structureadapter.py +++ b/tests/test_structureadapter.py @@ -55,7 +55,10 @@ def test_createStructureAdapter(self): def test_createStructureAdapterTypes(self): """Check types returned by conversion from diffpy.structure.""" - from diffpy.srreal.structureconverters import DiffPyStructureAtomicAdapter, DiffPyStructurePeriodicAdapter + from diffpy.srreal.structureconverters import ( + DiffPyStructureAtomicAdapter, + DiffPyStructurePeriodicAdapter, + ) adpt = createStructureAdapter(self.nickel) self.assertTrue(type(adpt) is DiffPyStructurePeriodicAdapter) From 7a64d9d9acb91c43fcd4b2296382ed59c447b39f Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 18 Jun 2025 10:56:07 -0400 Subject: [PATCH 2/3] chore: news --- news/pre-commit-auto.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/pre-commit-auto.rst diff --git a/news/pre-commit-auto.rst b/news/pre-commit-auto.rst new file mode 100644 index 0000000..e720e3b --- /dev/null +++ b/news/pre-commit-auto.rst @@ -0,0 +1,23 @@ +**Added:** + +* Update linelength to sk-package standard of 79 characters. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 2ef09a4567f659c8392c78d3a4b536bd2480a470 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 18 Jun 2025 16:21:08 -0400 Subject: [PATCH 3/3] chore: change to run on macos instead of ubuntu --- .github/workflows/tests-on-pr.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index dfdbc77..6e49d1f 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -14,7 +14,7 @@ jobs: run: shell: bash -l {0} - runs-on: ubuntu-latest + runs-on: macos-14 steps: - name: Check out diffpy.srreal uses: actions/checkout@v4