[pre-commit.ci] auto fixes from pre-commit hooks

tests/conftest.py

@@ -4,8 +4,8 @@
 
 import pytest
 
-from diffpy.srreal.structureconverters import convertObjCrystCrystal
 import diffpy.structure as mod_structure
+from diffpy.srreal.structureconverters import convertObjCrystCrystal
 
 
 @pytest.fixture
@@ -37,6 +37,7 @@ def _msg_nopyobjcryst():
 def has_pyobjcryst():
     try:
         import pyobjcryst.crystal
+
         convertObjCrystCrystal(pyobjcryst.crystal.Crystal())
         has_pyobjcryst = True
     except ImportError:

tests/test_atomradiitable.py

@@ -5,12 +5,14 @@
 
 import pickle
 import unittest
+
 import pytest
 
 from diffpy.srreal.atomradiitable import AtomRadiiTable, ConstantRadiiTable, CovalentRadiiTable
 
 # ----------------------------------------------------------------------------
 
+
 class TestAtomRadiiTable(unittest.TestCase):
     def setUp(self):
         self.rtb = AtomRadiiTable()
@@ -100,6 +102,7 @@ def test_toString(self):
 
 # ----------------------------------------------------------------------------
 
+
 class TestCovalentRadiiTable(unittest.TestCase):
 
     @pytest.fixture(autouse=True)

tests/test_bondcalculator.py

@@ -5,16 +5,12 @@
 
 import pickle
 import unittest
-import pytest
 
 import numpy
+import pytest
+from testutils import loadDiffPyStructure, loadObjCrystCrystal, pickle_with_attr
 
 from diffpy.srreal.bondcalculator import BondCalculator
-from testutils import (
-    loadDiffPyStructure,
-    loadObjCrystCrystal,
-    pickle_with_attr,
-)
 
 # ----------------------------------------------------------------------------
 
@@ -247,6 +243,7 @@ def test_setTypeMask(self):
 
 # ----------------------------------------------------------------------------
 
+
 class TestBondCalculatorObjCryst(unittest.TestCase):
 
     @pytest.fixture(autouse=True)

tests/test_bvscalculator.py

@@ -6,9 +6,10 @@
 import pickle
 import unittest
 
-from diffpy.srreal.bvscalculator import BVSCalculator
 from testutils import loadDiffPyStructure, pickle_with_attr
 
+from diffpy.srreal.bvscalculator import BVSCalculator
+
 
 ##############################################################################
 class TestBVSCalculator(unittest.TestCase):

tests/test_debyepdfcalculator.py

@@ -7,9 +7,9 @@
 import unittest
 
 import numpy
+from testutils import _maxNormDiff, loadDiffPyStructure, pickle_with_attr
 
 from diffpy.srreal.pdfcalculator import DebyePDFCalculator, PDFCalculator
-from testutils import loadDiffPyStructure, pickle_with_attr, _maxNormDiff
 
 
 ##############################################################################

tests/test_overlapcalculator.py

@@ -6,17 +6,13 @@
 import copy
 import pickle
 import unittest
-import pytest
 
 import numpy
+import pytest
+from testutils import loadDiffPyStructure, loadObjCrystCrystal, pickle_with_attr
 
 from diffpy.srreal.atomradiitable import CovalentRadiiTable
 from diffpy.srreal.overlapcalculator import OverlapCalculator
-from testutils import (
-    loadDiffPyStructure,
-    loadObjCrystCrystal,
-    pickle_with_attr,
-)
 
 # ----------------------------------------------------------------------------
 
@@ -330,6 +326,7 @@ def test_neighborhoods(self):
 
 # ----------------------------------------------------------------------------
 
+
 class TestOverlapCalculatorObjCryst(unittest.TestCase):
 
     @pytest.fixture(autouse=True)

tests/test_pairquantity.py

@@ -6,11 +6,11 @@
 import unittest
 
 import numpy
+from testutils import mod_structure
 
 from diffpy.srreal.pairquantity import PairQuantity
 from diffpy.srreal.pdfcalculator import PDFCalculator
 from diffpy.srreal.srreal_ext import BasePairQuantity
-from testutils import mod_structure
 
 # ----------------------------------------------------------------------------
 

tests/test_parallel.py

@@ -7,9 +7,9 @@
 import unittest
 
 import numpy
+from testutils import loadDiffPyStructure
 
 from diffpy.srreal.parallel import createParallelCalculator
-from testutils import loadDiffPyStructure
 
 
 ##############################################################################

tests/test_pdfbaseline.py

@@ -7,10 +7,10 @@
 import unittest
 
 import numpy
+from testutils import pickle_with_attr
 
 from diffpy.srreal.pdfbaseline import LinearBaseline, PDFBaseline, ZeroBaseline, makePDFBaseline
 from diffpy.srreal.pdfcalculator import PDFCalculator
-from testutils import pickle_with_attr
 
 # ----------------------------------------------------------------------------
 

tests/test_pdfcalcobjcryst.py

@@ -5,12 +5,12 @@
 
 import re
 import unittest
-import pytest
 
 import numpy
+import pytest
+from testutils import _maxNormDiff, datafile, loadObjCrystCrystal
 
 from diffpy.srreal.pdfcalculator import PDFCalculator
-from testutils import datafile, loadObjCrystCrystal, _maxNormDiff
 
 # helper functions
 
@@ -58,6 +58,7 @@ def _makePDFCalculator(crst, cfgdict):
 
 # ----------------------------------------------------------------------------
 
+
 class TestPDFCalcObjcryst(unittest.TestCase):
 
     @pytest.fixture(autouse=True)

tests/test_pdfcalculator.py

@@ -7,9 +7,9 @@
 import unittest
 
 import numpy
+from testutils import _maxNormDiff, datafile, loadDiffPyStructure, pickle_with_attr
 
 from diffpy.srreal.pdfcalculator import PDFCalculator, fftftog, fftgtof
-from testutils import datafile, loadDiffPyStructure, pickle_with_attr, _maxNormDiff
 
 # helper functions
 

tests/test_pdfenvelope.py

@@ -7,6 +7,7 @@
 import unittest
 
 import numpy
+from testutils import pickle_with_attr
 
 from diffpy.srreal.pdfcalculator import DebyePDFCalculator, PDFCalculator
 from diffpy.srreal.pdfenvelope import (
@@ -17,7 +18,6 @@
     StepCutEnvelope,
     makePDFEnvelope,
 )
-from testutils import pickle_with_attr
 
 # ----------------------------------------------------------------------------
 

tests/test_peakprofile.py

@@ -7,10 +7,10 @@
 import unittest
 
 import numpy
+from testutils import mod_structure, pickle_with_attr
 
 from diffpy.srreal.pdfcalculator import PDFCalculator
 from diffpy.srreal.peakprofile import PeakProfile
-from testutils import mod_structure, pickle_with_attr
 
 # ----------------------------------------------------------------------------
 

tests/test_peakwidthmodel.py

@@ -7,10 +7,11 @@
 import pickle
 import unittest
 
+from testutils import loadDiffPyStructure
+
 from diffpy.srreal.pdfcalculator import DebyePDFCalculator, PDFCalculator
 from diffpy.srreal.peakwidthmodel import DebyeWallerPeakWidth, JeongPeakWidth, PeakWidthModel
 from diffpy.srreal.structureadapter import createStructureAdapter
-from testutils import loadDiffPyStructure
 
 # ----------------------------------------------------------------------------
 

tests/test_scatteringfactortable.py

@@ -7,6 +7,7 @@
 import unittest
 
 import numpy
+from testutils import pickle_with_attr
 
 from diffpy.srreal.pdfcalculator import DebyePDFCalculator, PDFCalculator
 from diffpy.srreal.scatteringfactortable import (
@@ -16,7 +17,6 @@
     SFTNeutron,
     SFTXray,
 )
-from testutils import pickle_with_attr
 
 # ----------------------------------------------------------------------------
 

tests/test_sfaverage.py

@@ -4,16 +4,13 @@
 
 
 import unittest
-import pytest
 
 import numpy
+import pytest
+from testutils import loadDiffPyStructure, loadObjCrystCrystal
 
 from diffpy.srreal.scatteringfactortable import ScatteringFactorTable
 from diffpy.srreal.sfaverage import SFAverage
-from testutils import (
-    loadDiffPyStructure,
-    loadObjCrystCrystal,
-)
 
 # ----------------------------------------------------------------------------
 
@@ -76,6 +73,7 @@ def test_fromComposition(self):
 
 # ----------------------------------------------------------------------------
 
+
 class TestSFAverageObjCryst(unittest.TestCase):
 
     @pytest.fixture(autouse=True)

tests/test_structureadapter.py

@@ -5,9 +5,18 @@
 
 import pickle
 import unittest
-import pytest
 
 import numpy
+import pytest
+from testutils import (
+    DerivedAtomicStructureAdapter,
+    DerivedCrystalStructureAdapter,
+    DerivedPeriodicStructureAdapter,
+    DerivedStructureAdapter,
+    loadCrystalStructureAdapter,
+    loadDiffPyStructure,
+    loadObjCrystCrystal,
+)
 
 from diffpy.srreal.pdfcalculator import PDFCalculator
 from diffpy.srreal.structureadapter import (
@@ -20,15 +29,6 @@
     nometa,
     nosymmetry,
 )
-from testutils import (
-    loadCrystalStructureAdapter,
-    loadDiffPyStructure,
-    loadObjCrystCrystal,
-    DerivedStructureAdapter,
-    DerivedAtomicStructureAdapter,
-    DerivedPeriodicStructureAdapter,
-    DerivedCrystalStructureAdapter
-)
 
 # ----------------------------------------------------------------------------
 
@@ -269,6 +269,7 @@ def test_nosymmetry_pickling(self):
 
 # ----------------------------------------------------------------------------
 
+
 class TestPyObjCrystAdapter(unittest.TestCase):
 
     @pytest.fixture(autouse=True)

tests/testutils.py

@@ -8,16 +8,15 @@
 
 import numpy
 
+import diffpy.structure as mod_structure
 from diffpy.srreal.structureadapter import (
     AtomicStructureAdapter,
     CrystalStructureAdapter,
     PeriodicStructureAdapter,
     StructureAdapter,
 )
-import diffpy.structure as mod_structure
 from diffpy.structure.parsers import getParser
 
-
 # helper functions
 
 
@@ -73,6 +72,7 @@ def _maxNormDiff(yobs, ycalc):
     rv = max(numpy.fabs(ynmdiff))
     return rv
 
+
 # helper class for testing overloading of StructureAdapter