Merge pull request cclib#1417 from amandadumi/prop_to_attr

renaming properties to attributes throughout

cclib/__init__.py

@@ -27,8 +27,8 @@
     collection,
     combinator,
     driver,
-    properties,
-    parser_properties,
+    attributes,
+    attribute_parsers,
     tree,
 )
 # isort: on

cclib/attribute_parsers/__init__.py

@@ -0,0 +1,21 @@
+# Copyright (c) 2024, the cclib development team
+#
+# This file is part of cclib (http://cclib.github.io) and is distributed under
+# the terms of the BSD 3-Clause License.
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.atombasis import atombasis
+from cclib.attribute_parsers.atomcharges import atomcharges
+from cclib.attribute_parsers.atomcoords import atomcoords
+from cclib.attribute_parsers.atommasses import atommasses
+from cclib.attribute_parsers.atomnos import atomnos
+from cclib.attribute_parsers.base_parser import base_parser
+from cclib.attribute_parsers.charge import charge
+from cclib.attribute_parsers.data import ccData
+from cclib.attribute_parsers.gbasis import gbasis
+from cclib.attribute_parsers.mocoeffs import mocoeffs
+from cclib.attribute_parsers.mosyms import mosyms
+from cclib.attribute_parsers.mult import mult
+from cclib.attribute_parsers.natom import natom
+from cclib.attribute_parsers.nbasis import nbasis
+from cclib.attribute_parsers.nmo import nmo
+from cclib.attribute_parsers.scfenergies import scfenergies

cclib/parser_properties/atombasis.py → cclib/attribute_parsers/atombasis.py

@@ -4,8 +4,8 @@
 # the terms of the BSD 3-Clause License.
 import re
 
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/atomcharges.py → cclib/attribute_parsers/atomcharges.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/atomcoords.py → cclib/attribute_parsers/atomcoords.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/atommasses.py → cclib/attribute_parsers/atommasses.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/atomnos.py → cclib/attribute_parsers/atomnos.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/charge.py → cclib/attribute_parsers/charge.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/data.py → cclib/attribute_parsers/data.py

@@ -9,8 +9,8 @@
 from collections import namedtuple
 from typing import Any, Dict, List, Mapping, Optional
 
+from cclib.attributes.attribute import Attribute, _attributes
 from cclib.method import Electrons, orbitals
-from cclib.properties.property import Property, _properties
 
 import numpy
 
@@ -104,18 +104,18 @@ class ccData:
     # 'TBD' - To Be Decided are the key names of attributes which haven't been included in the cjson format
 
     # The name of all attributes can be generated from the dictionary above.
-    _attrlist = sorted(_properties.keys())
+    _attrlist = sorted(_attributes.keys())
 
     # Arrays are double precision by default, but these will be integer arrays.
     _intarrays = ["atomnos", "coreelectrons", "homos", "optstatus"]
 
-    # Propertys that should be lists of arrays (double precision).
+    # Attributes that should be lists of arrays (double precision).
     _listsofarrays = ["mocoeffs", "moenergies", "moments", "polarizabilities", "scfvalues"]
 
-    # Propertys that should be dictionaries of arrays (double precision).
+    # Attributes that should be dictionaries of arrays (double precision).
     _dictsofarrays = ["atomcharges", "atomspins"]
 
-    # Propertys that should be dictionaries of dictionaries.
+    # Attributes that should be dictionaries of dictionaries.
     _dictsofdicts = ["populations"]
 
     # Possible statuses for optimization steps.
@@ -138,7 +138,7 @@ def __init__(self, attributes: Mapping[str, Any] = {}) -> None:
             attributes - optional dictionary of attributes to load as data
         """
 
-        self._parsed_properties = dict()
+        self._parsed_attributes = dict()
 
         if attributes:
             self.setattributes(attributes)
@@ -148,7 +148,7 @@ def listify(self) -> None:
 
         attrlist = [k for k in self._attrlist if hasattr(self, k)]
         for k in attrlist:
-            v = _properties[k].type
+            v = _attributes[k].type
             if v == numpy.ndarray:
                 setattr(self, k, getattr(self, k).tolist())
             elif v == list and k in self._listsofarrays:
@@ -171,7 +171,7 @@ def arrayify(self) -> None:
 
         attrlist = [k for k in self._attrlist if hasattr(self, k)]
         for k in attrlist:
-            v = _properties[k].type
+            v = _attributes[k].type
             precision = "d"
             if k in self._intarrays:
                 precision = "i"
@@ -252,13 +252,13 @@ def typecheck(self) -> None:
             # attr.typecheck()
 
             val = getattr(self, attr)
-            if isinstance(val, _properties[attr].type):
+            if isinstance(val, _attributes[attr].type):
                 continue
 
             try:
-                val = _properties[attr].type(val)
+                val = _attributes[attr].type(val)
             except ValueError:
-                args = (attr, type(val), _properties[attr].type)
+                args = (attr, type(val), _attributes[attr].type)
                 raise TypeError(
                     f"attribute {args[0]} is {args[1]} instead of {args[2]} and could not be converted"
                 )
@@ -370,30 +370,30 @@ def closed_shell(self) -> bool:
         return orbitals.Orbitals(self).closed_shell()
 
     def __setattr__(self, name: str, value: Any) -> None:
-        if name in _properties:
-            self._parsed_properties[name] = value
+        if name in _attributes:
+            self._parsed_attributes[name] = value
         else:
             super().__setattr__(name, value)
 
     def __getattr__(self, name: str) -> Any:
         # If we couldn't find an attribute directly on the class, which, for
-        # an Property, should actually be a property, then it's not
+        # an Attribute, should actually be a property, then it's not
         # implemented as a property yet and is in our special attribute
         # container.
         try:
-            return self._parsed_properties[name]
+            return self._parsed_attributes[name]
         except KeyError:
             pass
-            # raise PropertyError
+            # raise AttributeError
 
     @property
     def aonames(self):
         try:
-            return self._parsed_properties["aonames"]
+            return self._parsed_attributes["aonames"]
         except:
             pass
         # except KeyError:
-        #    raise PropertyError
+        #    raise AttributeError
 
     # @aonames.setter
     # def aonames(self, val):
@@ -405,7 +405,7 @@ class ccData_optdone_bool(ccData):
 
     def __init__(self, *args, **kwargs):
         super().__init__(*args, **kwargs)
-        _properties["optdone"] = Property(bool, "done", "optimization")
+        _attributes["optdone"] = Attribute(bool, "done", "optimization")
 
     def setattributes(self, *args, **kwargs):
         invalid = super().setattributes(*args, **kwargs)

cclib/parser_properties/gbasis.py → cclib/attribute_parsers/gbasis.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/mocoeffs.py → cclib/attribute_parsers/mocoeffs.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/mosyms.py → cclib/attribute_parsers/mosyms.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/mult.py → cclib/attribute_parsers/mult.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/natom.py → cclib/attribute_parsers/natom.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/nbasis.py → cclib/attribute_parsers/nbasis.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/nmo.py → cclib/attribute_parsers/nmo.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 import numpy as np
 

cclib/parser_properties/scfenergies.py → cclib/attribute_parsers/scfenergies.py

@@ -2,8 +2,8 @@
 #
 # This file is part of cclib (http://cclib.github.io) and is distributed under
 # the terms of the BSD 3-Clause License.
-from cclib.parser_properties import utils
-from cclib.parser_properties.base_parser import base_parser
+from cclib.attribute_parsers import utils
+from cclib.attribute_parsers.base_parser import base_parser
 
 
 class scfenergies(base_parser):