Merge pull request #57 from cadenmyers13/pc-blackv2

skpkg: pre-commit auto fixes with line length of 79

Author: sbillinge

doc/source/examples/distanceprinter.py

@@ -1,22 +1,25 @@
 #!/usr/bin/env python
 
-"""Demonstration of using PairQuantity class for a printout of pair distances
-in periodic and non-periodic structures."""
+"""Demonstration of using PairQuantity class for a printout of pair
+distances in periodic and non-periodic structures."""
 
 from diffpy.srreal.pairquantity import PairQuantity
 from diffpy.structure import Structure
 
 
 class DistancePrinter(PairQuantity):
-    """This PairQuantity class simply prints the visited pair distances and the
-    indices of the contributing atoms."""
+    """This PairQuantity class simply prints the visited pair distances
+    and the indices of the contributing atoms."""
 
     def _resetValue(self):
         self.count = 0
 
     def _addPairContribution(self, bnds, sumscale):
         self.count += bnds.multiplicity() * sumscale / 2.0
-        print("%i %g %i %i" % (self.count, bnds.distance(), bnds.site0(), bnds.site1()))
+        print(
+            "%i %g %i %i"
+            % (self.count, bnds.distance(), bnds.site0(), bnds.site1())
+        )
         return
 
 

doc/source/examples/lennardjones/ljcalculator.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 
-"""Demonstration of using PairQuantity class for calculation of Lennard Jones
-potential.
+"""Demonstration of using PairQuantity class for calculation of Lennard
+Jones potential.
 
 Vij = 4 * ( rij ** -12  -  rij ** -6 )
 """

doc/source/examples/parallelPDF.py

@@ -1,6 +1,7 @@
 #!/usr/bin/env python
 
-"""Demonstration of parallel PDF calculation using the multiprocessing package.
+"""Demonstration of parallel PDF calculation using the multiprocessing
+package.
 
 A PDF of menthol structure is first calculated on a single core and then
 on all computer CPUs.  The script then compares both results and prints
@@ -25,7 +26,11 @@
 
 # configure options parsing
 parser = optparse.OptionParser("%prog [options]\n" + __doc__)
-parser.add_option("--pyobjcryst", action="store_true", help="Use pyobjcryst to load the CIF file.")
+parser.add_option(
+    "--pyobjcryst",
+    action="store_true",
+    help="Use pyobjcryst to load the CIF file.",
+)
 parser.allow_interspersed_args = True
 opts, args = parser.parse_args(sys.argv[1:])
 

news/pc-blackv2.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* Configure ``black`` to have a linelength requirement of 79 characters.
+
+**Security:**
+
+* <news item>

pyproject.toml

@@ -57,7 +57,7 @@ ignore-words = ".codespell/ignore_words.txt"
 skip = "*.cif,*.dat"
 
 [tool.black]
-line-length = 115
+line-length = 79
 include = '\.pyi?$'
 exclude = '''
 /(
@@ -78,3 +78,8 @@ exclude = '''
   | tests/data
 )/
 '''
+
+[tool.docformatter]
+recursive = true
+wrap-summaries = 72
+wrap-descriptions = 72

setup.py

@@ -37,7 +37,8 @@ def get_boost_config():
         conda_prefix = os.environ.get("CONDA_PREFIX")
         if not conda_prefix:
             raise EnvironmentError(
-                "Neither BOOST_PATH nor CONDA_PREFIX are set. " "Please install Boost or set BOOST_PATH."
+                "Neither BOOST_PATH nor CONDA_PREFIX are set. "
+                "Please install Boost or set BOOST_PATH."
             )
         if os.name == "nt":
             inc = Path(conda_prefix) / "Library" / "include"
@@ -52,7 +53,8 @@ def get_objcryst_libraries():
     conda_prefix = os.environ.get("CONDA_PREFIX")
     if not conda_prefix:
         raise EnvironmentError(
-            "CONDA_PREFIX is not set. Please install ObjCryst using conda and activate the environment."
+            "CONDA_PREFIX is not set. "
+            "Please install ObjCryst using conda and activate the environment."
         )
     if os.name == "nt":
         libdir = Path(conda_prefix) / "Library" / "lib"
@@ -64,7 +66,8 @@ def get_objcryst_libraries():
         stem = Path(fn).stem
         if "objcryst" not in stem.lower():
             continue
-        # strip a leading "lib" so that setuptools does -lObjCryst, not -llibObjCryst
+        # strip a leading "lib"
+        # so that setuptools does -lObjCryst, not -llibObjCryst
         if os.name != "nt" and stem.startswith("lib"):
             stem = stem[3:]
         libs.append(stem)
@@ -99,7 +102,11 @@ def get_objcryst_libraries():
 
 def create_extensions():
     "Initialize Extension objects for the setup function."
-    ext = Extension("diffpy.srreal.srreal_ext", glob.glob("src/extensions/*.cpp"), **ext_kws)
+    ext = Extension(
+        "diffpy.srreal.srreal_ext",
+        glob.glob("src/extensions/*.cpp"),
+        **ext_kws,
+    )
     return [ext]
 
 

src/diffpy/srreal/_docstrings.py

@@ -18,7 +18,8 @@
 
 
 def get_registry_docstrings(cls):
-    """Build a dictionary of docstrings per each HasClassRegistry method.
+    """Build a dictionary of docstrings per each HasClassRegistry
+    method.
 
     Parameters
     ----------

src/diffpy/srreal/_final_imports.py

@@ -25,7 +25,8 @@
 
 
 def import_now():
-    """Import all Python modules that tweak extension-defined classes."""
+    """Import all Python modules that tweak extension-defined
+    classes."""
     global _import_now_called
     if _import_now_called:
         return

src/diffpy/srreal/atomradiitable.py

@@ -63,9 +63,9 @@ def clone(self):
         return copy.copy(self)
 
     def type(self):
-        """Unique string identifier of the CovalentRadiiTable type. This is
-        used for class registration and as an argument for the createByType
-        function.
+        """Unique string identifier of the CovalentRadiiTable type. This
+        is used for class registration and as an argument for the
+        createByType function.
 
         Return string.
         """

src/diffpy/srreal/attributes.py

@@ -36,7 +36,8 @@ def _getattr(self, name):
 
 
 def _setattr(self, name, value):
-    """Assign to C++ double attribute if Python attribute does not exist."""
+    """Assign to C++ double attribute if Python attribute does not
+    exist."""
     try:
         object.__getattribute__(self, name)
     except AttributeError: