diffpy.structure 3.3.0__tar.gz → 3.3.1__tar.gz

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/LICENSE.rst

@@ -15,7 +15,7 @@ Copyright (c) 2014, Australian Synchrotron Research Program Inc., ("ASRP")
 
 Copyright (c) 2014-2019, Brookhaven Science Associates, Brookhaven National Laboratory
 
-Copyright (c) 2024, The Trustees of Columbia University in the City of New York.
+Copyright (c) 2024-2025, The Trustees of Columbia University in the City of New York.
 All rights reserved.
 
 The "DiffPy-CMI" is distributed subject to the following license conditions:

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/PKG-INFO

@@ -1,12 +1,12 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: diffpy.structure
-Version: 3.3.0
+Version: 3.3.1
 Summary: Crystal structure container and parsers for structure formats.
-Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
-Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
+Author-email: Simon Billinge <sb2896@columbia.edu>
+Maintainer-email: Simon Billinge <sb2896@columbia.edu>
 Project-URL: Homepage, https://github.com/diffpy/diffpy.structure/
 Project-URL: Issues, https://github.com/diffpy/diffpy.structure/issues/
-Keywords: diffpy,crystal structure data storage CIF PDB
+Keywords: diffpy,crystal structure data storage,CIF,PDB
 Classifier: Development Status :: 5 - Production/Stable
 Classifier: Environment :: Console
 Classifier: Intended Audience :: Developers
@@ -23,12 +23,13 @@ Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: Topic :: Scientific/Engineering :: Chemistry
 Requires-Python: <3.14,>=3.11
 Description-Content-Type: text/x-rst
+License-File: LICENSE-DANSE.rst
+License-File: LICENSE-pymmlib.rst
 License-File: LICENSE.rst
-License-File: LICENSE_DANSE.rst
-License-File: LICENSE_pymmlib.rst
 License-File: AUTHORS.rst
 Requires-Dist: numpy
 Requires-Dist: pycifrw
+Dynamic: license-file
 
 |Icon| |title|_
 ===============
@@ -40,7 +41,7 @@ Requires-Dist: pycifrw
         :target: https://diffpy.github.io/diffpy.structure
         :height: 100px
 
-|PyPi| |Forge| |PythonVersion| |PR|
+|PyPI| |Forge| |PythonVersion| |PR|
 
 |CI| |Codecov| |Black| |Tracking|
 
@@ -58,7 +59,7 @@ Requires-Dist: pycifrw
 
 .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
 
-.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.structure
+.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.structure
         :target: https://pypi.org/project/diffpy.structure/
 
 .. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.structure
@@ -164,7 +165,7 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.structure/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.structure/blob/main/CODE-OF-CONDUCT.rst>`_.
 
 Acknowledgement
 ---------------
@@ -175,6 +176,8 @@ originate from the `pymmlib project <http://pymmlib.sourceforge.net>`_.
 Less common settings of space groups were generating using the
 `Computational Crystallography Toolbox <http://cctbx.sourceforge.net>`_.
 
+``diffpy.structure`` is built and maintained with `scikit-package <https://scikit-package.github.io/scikit-package/>`_.
+
 Contact
 -------
 

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/README.rst

@@ -8,7 +8,7 @@
         :target: https://diffpy.github.io/diffpy.structure
         :height: 100px
 
-|PyPi| |Forge| |PythonVersion| |PR|
+|PyPI| |Forge| |PythonVersion| |PR|
 
 |CI| |Codecov| |Black| |Tracking|
 
@@ -26,7 +26,7 @@
 
 .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
 
-.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.structure
+.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.structure
         :target: https://pypi.org/project/diffpy.structure/
 
 .. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.structure
@@ -132,7 +132,7 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.structure/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.structure/blob/main/CODE-OF-CONDUCT.rst>`_.
 
 Acknowledgement
 ---------------
@@ -143,6 +143,8 @@ originate from the `pymmlib project <http://pymmlib.sourceforge.net>`_.
 Less common settings of space groups were generating using the
 `Computational Crystallography Toolbox <http://cctbx.sourceforge.net>`_.
 
+``diffpy.structure`` is built and maintained with `scikit-package <https://scikit-package.github.io/scikit-package/>`_.
+
 Contact
 -------
 

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/pyproject.toml

@@ -6,13 +6,13 @@ build-backend = "setuptools.build_meta"
 name = "diffpy.structure"
 dynamic=['version', 'dependencies']
 authors = [
-  { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
+  { 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 = "Crystal structure container and parsers for structure formats."
-keywords = ['diffpy', 'crystal structure data storage CIF PDB']
+keywords = ['diffpy', 'crystal structure data storage', 'CIF', 'PDB']
 readme = "README.rst"
 requires-python = ">=3.11, <3.14"
 classifiers = [
@@ -32,13 +32,13 @@ classifiers = [
         'Topic :: Scientific/Engineering :: Chemistry',
 ]
 
+[project.scripts]
+transtru = "diffpy.structure.apps.transtru:main"
+
 [project.urls]
 Homepage = "https://github.com/diffpy/diffpy.structure/"
 Issues = "https://github.com/diffpy/diffpy.structure/issues/"
 
-[project.scripts]
-transtru = "diffpy.structure.apps.transtru:main"
-
 [tool.setuptools-git-versioning]
 enabled = true
 template = "{tag}"
@@ -54,6 +54,16 @@ namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
 [tool.setuptools.dynamic]
 dependencies = {file = ["requirements/pip.txt"]}
 
+[tool.codespell]
+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?$'

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/requirements/docs.txt

@@ -1,4 +1,5 @@
 sphinx
 sphinx_rtd_theme
+sphinx-copybutton
 doctr
 m2r

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/__init__.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 ##############################################################################
 #
-# (c) 2024 The Trustees of Columbia University in the City of New York.
+# (c) 2024-2025 The Trustees of Columbia University in the City of New York.
 # All rights reserved.
 #
 # File coded by: Billinge Group members and community contributors.
@@ -12,12 +12,3 @@
 # See LICENSE.rst for license information.
 #
 ##############################################################################
-
-"""Blank namespace package for module diffpy."""
-
-
-from pkgutil import extend_path
-
-__path__ = extend_path(__path__, __name__)
-
-# End of file

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/__init__.py

@@ -1,10 +1,10 @@
 #!/usr/bin/env python
 ##############################################################################
 #
-# (c) 2024 The Trustees of Columbia University in the City of New York.
+# (c) 2024-2025 The Trustees of Columbia University in the City of New York.
 # All rights reserved.
 #
-# File coded by: Billinge Group members and community contributors.
+# File coded by: Chris Farrow, Pavol Juhas,  Simon Billinge, Billinge Group members.
 #
 # See GitHub contributions for a more detailed list of contributors.
 # https://github.com/diffpy/diffpy.structure/graphs/contributors
@@ -12,9 +12,7 @@
 # See LICENSE.rst for license information.
 #
 ##############################################################################
-
-"""
-Crystal structure container and parsers for structure formats.
+"""Crystal structure container and parsers for structure formats.
 
 Classes related to the structure of materials:
     * Atom

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/_legacy_importer.py

@@ -12,9 +12,8 @@
 # See LICENSE.txt for license information.
 #
 ##############################################################################
-
-"""
-Support import of old camel-case module names with DeprecationWarning.
+"""Support import of old camel-case module names with
+DeprecationWarning.
 
 The imported camel-case modules are aliases for the current module
 instances. Their `__name__` attributes are thus all in lower-case.
@@ -61,6 +60,7 @@ class FindRenamedStructureModule(importlib.abc.MetaPathFinder):
 
 class MapRenamedStructureModule(importlib.abc.Loader):
     """Loader for old camel-case module names.
+
     Import the current module and alias it under the old name.
     """
 

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/apps/__init__.py

@@ -12,6 +12,4 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
-"""Script applications that use the `diffpy.structure` package.
-"""
+"""Script applications that use the `diffpy.structure` package."""

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/apps/anyeye.py

@@ -12,9 +12,7 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
-"""
-Anyeye view structure file in atomeye.
+"""Anyeye view structure file in atomeye.
 
 Usage: ``anyeye [options] strufile``
 
@@ -65,7 +63,8 @@ pd = {
 
 
 def usage(style=None):
-    """Show usage info, for ``style=="brief"`` show only first 2 lines."""
+    """Show usage info, for ``style=="brief"`` show only first 2
+    lines."""
     import os.path
 
     myname = os.path.basename(sys.argv[0])
@@ -175,7 +174,7 @@ def cleanUp(pd):
 
 
 def parseFormula(formula):
-    """Parse chemical formula and return a list of elements"""
+    """Parse chemical formula and return a list of elements."""
     # remove all blanks
     formula = re.sub(r"\s", "", formula)
     if not re.match("^[A-Z]", formula):

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/apps/transtru.py

@@ -12,7 +12,6 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
 """Translate structure file to different format.
 
 Usage: ``transtru INFMT..OUTFMT strufile``
@@ -44,7 +43,8 @@ from diffpy.structure.structureerrors import StructureFormatError
 
 
 def usage(style=None):
-    """Show usage info, for ``style=="brief"`` show only first 2 lines."""
+    """Show usage info, for ``style=="brief"`` show only first 2
+    lines."""
     import os.path
 
     myname = os.path.basename(sys.argv[0])

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/atom.py

@@ -12,10 +12,8 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
-"""
-Provide class Atom for managing properties of an atom in structure model.
-"""
+"""Provide class Atom for managing properties of an atom in structure
+model."""
 
 import numpy
 
@@ -176,7 +174,8 @@ class Atom(object):
         return msd
 
     def msdCart(self, vc):
-        """Calculate mean square displacement along the Cartesian vector.
+        """Calculate mean square displacement along the Cartesian
+        vector.
 
         Parameters
         ----------
@@ -252,7 +251,8 @@ class Atom(object):
 
     @property
     def xyz_cartn(self):
-        """numpy.ndarray: Atom position in absolute Cartesian coordinates.
+        """numpy.ndarray: Atom position in absolute Cartesian
+        coordinates.
 
         This is computed from fractional coordinates `xyz` and the
         current `lattice` setup. Assignment to *xyz_cartn* or
@@ -301,7 +301,8 @@ class Atom(object):
 
     @property
     def U(self):
-        """numpy.ndarray : The 3x3 matrix of anisotropic atomic displacements.
+        """numpy.ndarray : The 3x3 matrix of anisotropic atomic
+        displacements.
 
         For isotropic displacements (when `anisotropy` is ``False``)
         assignment to *U* uses only the first ``Unew[0, 0]`` element
@@ -537,7 +538,8 @@ class _AtomCartesianCoordinates(numpy.ndarray):
         return
 
     def __array_wrap__(self, out_arr, context=None, return_scalar=None):
-        """Ensure math operations on this type yield standard numpy array."""
+        """Ensure math operations on this type yield standard numpy
+        array."""
         return out_arr.view(numpy.ndarray)
 
 

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/expansion/__init__.py

@@ -12,7 +12,6 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
 """Methods and classes for manipulating `Structure` instances.
 
 Package content:

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/expansion/makeellipsoid.py

@@ -12,7 +12,6 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
 """Make a spheroid nanoparticle from a template structure."""
 
 from math import ceil
@@ -42,8 +41,7 @@ def makeSphere(S, radius):
 
 
 def makeEllipsoid(S, a, b=None, c=None):
-    """
-    Cut a `Structure` out of another one.
+    """Cut a `Structure` out of another one.
 
     Parameters
     ----------

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/expansion/shapeutils.py

@@ -12,7 +12,6 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
 """Utilities for making shapes."""
 
 
@@ -33,7 +32,7 @@ def findCenter(S):
     """
     best = -1
     bestd = len(S)
-    center = [0.5, 0.5, 0.5]  # the cannonical center
+    center = [0.5, 0.5, 0.5]  # the canonical center
 
     for i in range(len(S)):
         d = S.lattice.dist(S[i].xyz, center)

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/expansion/supercell_mod.py

@@ -12,9 +12,8 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
-"""This module contains functions for simple `Structure` manipulation.
-"""
+"""This module contains functions for simple `Structure`
+manipulation."""
 
 import numpy
 
@@ -22,8 +21,7 @@ from diffpy.structure import Atom, Structure
 
 
 def supercell(S, mno):
-    """
-    Perform supercell expansion for a `Structure`.
+    """Perform supercell expansion for a `Structure`.
 
     New `lattice` parameters are multiplied and fractional coordinates
     divided by corresponding multiplier. New `Atoms` are grouped with

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/lattice.py

@@ -12,9 +12,8 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
-"""Class Lattice stores properties and provides simple operations in lattice
-coordinate system.
+"""Class Lattice stores properties and provides simple operations in
+lattice coordinate system.
 
 Attributes
 ----------
@@ -442,6 +441,7 @@ class Lattice(object):
 
     def abcABG(self):
         """Return the cell parameters in the standard setting.
+
         Returns
         -------
         tuple :
@@ -452,6 +452,7 @@ class Lattice(object):
 
     def reciprocal(self):
         """Return the reciprocal lattice of the current lattice.
+
         Returns
         -------
         Lattice

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/mmlibspacegroups.py

@@ -3,8 +3,7 @@
 # This code is part of the PyMMLib distribution and governed by
 # its license.Please see the LICENSE_pymmlib file that should have been
 # included as part of this package.
-"""Space groups defined as a part of the pymmlib.
-"""
+"""Space groups defined as a part of the pymmlib."""
 
 from diffpy.structure.spacegroupmod import (
     Rot_mX_mXY_mZ,

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/parsers/__init__.py

@@ -12,7 +12,6 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
 """Conversion plugins for various structure formats.
 
 The recognized structure formats are defined by subclassing `StructureParser`,

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/parsers/p_auto.py

@@ -12,7 +12,6 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
 """Parser for automatic file format detection.
 
 This Parser does not provide the the `toLines()` method.
@@ -54,6 +53,7 @@ class P_auto(StructureParser):
     # parseLines helpers
     def _getOrderedFormats(self):
         """Build a list of relevance ordered structure formats.
+
         This only works when `self.filename` has a known extension.
         """
         from diffpy.structure.parsers import inputFormats
@@ -77,7 +77,8 @@ class P_auto(StructureParser):
         return ofmts
 
     def parseLines(self, lines):
-        """Detect format and create `Structure` instance from a list of lines.
+        """Detect format and create `Structure` instance from a list of
+        lines.
 
         Set format attribute to the detected file format.
 
@@ -119,7 +120,8 @@ class P_auto(StructureParser):
         return self._wrapParseMethod("parse", s)
 
     def parseFile(self, filename):
-        """Detect format and create Structure instance from an existing file.
+        """Detect format and create Structure instance from an existing
+        file.
 
         Set format attribute to the detected file format.
 
@@ -144,9 +146,9 @@ class P_auto(StructureParser):
         return self._wrapParseMethod("parseFile", filename)
 
     def _wrapParseMethod(self, method, *args, **kwargs):
-        """A helper evaluator method that try the specified parse method with
-        each registered structure parser and return the first successful
-        resul.
+        """A helper evaluator method that try the specified parse method
+        with each registered structure parser and return the first
+        successful result.
 
         Structure parsers that match structure file extension are
         tried first.

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/parsers/p_cif.py

@@ -12,7 +12,6 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
 """Parser for basic CIF file format.
 
 Attributes
@@ -33,6 +32,7 @@ import sys
 from contextlib import contextmanager
 
 import numpy
+from CifFile.yapps3_compiled_rt import YappsSyntaxError
 
 from diffpy.structure import Atom, Lattice, Structure
 from diffpy.structure.parsers import StructureParser
@@ -267,7 +267,8 @@ class P_cif(StructureParser):
     _tr_atom_site_aniso_B_23 = staticmethod(_tr_atom_site_aniso_B_23)
 
     def _get_atom_setters(cifloop):
-        """Static method for finding translators of CifLoop items to data in `Atom` instance.
+        """Static method for finding translators of CifLoop items to
+        data in `Atom` instance.
 
         Parameters
         ----------
@@ -408,7 +409,7 @@ class P_cif(StructureParser):
                     # stop after reading the first structure
                     if self.stru is not None:
                         break
-        except (StarError, ValueError, IndexError) as err:
+        except (YappsSyntaxError, StarError, ValueError, IndexError) as err:
             exc_type, exc_value, exc_traceback = sys.exc_info()
             emsg = str(err).strip()
             e = StructureFormatError(emsg)
@@ -416,8 +417,8 @@ class P_cif(StructureParser):
         return self.stru
 
     def _parseCifBlock(self, blockname):
-        """Translate CIF file block, skip blocks without `_atom_site_label`.
-        Updates data members `stru`, `eau`.
+        """Translate CIF file block, skip blocks without
+        `_atom_site_label`. Updates data members `stru`, `eau`.
 
         Parameters
         ----------
@@ -505,7 +506,8 @@ class P_cif(StructureParser):
         return
 
     def _parse_atom_site_aniso_label(self, block):
-        """Obtain value of anisotropic thermal displacements from a `CifBlock`.
+        """Obtain value of anisotropic thermal displacements from a
+        `CifBlock`.
 
         This method updates `U` members of `Atom` instances in `self.stru`.
         The `labelindex` dictionary has to be defined beforehand.
@@ -599,7 +601,8 @@ class P_cif(StructureParser):
         return
 
     def _expandAsymmetricUnit(self, block):
-        """Perform symmetry expansion of `self.stru` using `self.spacegroup`.
+        """Perform symmetry expansion of `self.stru` using
+        `self.spacegroup`.
 
         This method updates data in `stru` and `eau`.
 
@@ -763,7 +766,8 @@ rx_float = re.compile(r"[-+]?(\d+(\.\d*)?|\.\d+)([eE][-+]?\d+)?")
 
 
 def leading_float(s, d=0.0):
-    """Extract the first float from a string and ignore trailing characters.
+    """Extract the first float from a string and ignore trailing
+    characters.
 
     Useful for extracting values from "value(std)" syntax.
 
@@ -863,7 +867,8 @@ def getParser(eps=None):
 
 @contextmanager
 def _suppressCifParserOutput():
-    """Context manager which suppresses diagnostic messages from CIF parser."""
+    """Context manager which suppresses diagnostic messages from CIF
+    parser."""
     from CifFile import yapps3_compiled_rt
 
     print_error = yapps3_compiled_rt.print_error

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/parsers/p_discus.py

@@ -12,9 +12,7 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
-"""Parser for DISCUS structure format
-"""
+"""Parser for DISCUS structure format."""
 
 import sys
 from functools import reduce
@@ -25,8 +23,8 @@ from diffpy.structure.structureerrors import StructureFormatError
 
 
 class P_discus(StructureParser):
-    """Parser for DISCUS structure format. The parser chokes
-    on molecule and generator records.
+    """Parser for DISCUS structure format. The parser chokes on molecule
+    and generator records.
 
     Attributes
     ----------
@@ -274,7 +272,7 @@ class P_discus(StructureParser):
         Raises
         ------
         StructureFormatError
-            Unkown record.
+            Unknown record.
         """
         self.ignored_lines.append(self.line)
         return

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/parsers/p_pdb.py

@@ -12,7 +12,6 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
 """Basic parser for PDB structure format.
 
 Note
@@ -281,9 +280,8 @@ class P_pdb(StructureParser):
         return lines
 
     def atomLines(self, stru, idx):
-        """Build `ATOM` records and possibly `SIGATM`, `ANISOU` or `SIGUIJ` records
-        for `structure` stru `atom` number aidx.
-        """
+        """Build `ATOM` records and possibly `SIGATM`, `ANISOU` or
+        `SIGUIJ` records for `structure` stru `atom` number aidx."""
         lines = []
         a = stru[idx]
         ad = a.__dict__

{diffpy_structure-3.3.0 → diffpy_structure-3.3.1}/src/diffpy/structure/parsers/p_pdffit.py

@@ -12,9 +12,7 @@
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
-
-"""Parser for PDFfit structure format
-"""
+"""Parser for PDFfit structure format."""
 
 import sys
 from functools import reduce