Remove empty special_pairs objects in HOOMD forcefield and code CI update

gmso/abc/abstract_potential.py

@@ -118,9 +118,7 @@ def tag_names_iter(self) -> Iterator[str]:
     @field_serializer("potential_expression_")
     def serialize_expression(self, potential_expression_: PotentialExpression):
         expr = str(potential_expression_.expression)
-        ind = sorted(
-            list(str(ind) for ind in potential_expression_.independent_variables)
-        )
+        ind = sorted(str(ind) for ind in potential_expression_.independent_variables)
         params = {
             param: unyt_to_dict(val)
             for param, val in potential_expression_.parameters.items()
@@ -133,7 +131,7 @@ def serialize_expression(self, potential_expression_: PotentialExpression):
 
     @field_serializer("tags_")
     def serialize_tags(self, tags_):
-        return_dict = dict()
+        return_dict = {}
         for key, val in tags_.items():
             if isinstance(val, u.unyt_array):
                 return_dict[key] = unyt_to_dict(val)

gmso/abc/abstract_site.py

@@ -2,7 +2,7 @@
 
 import logging
 from collections.abc import Sequence
-from typing import Any, ClassVar, TypeVar, Union
+from typing import Any, ClassVar, TypeVar
 
 import numpy as np
 import unyt as u
@@ -21,7 +21,7 @@
 
 logger = logging.getLogger(__name__)
 
-PositionType = Union[Sequence[float], np.ndarray, u.unyt_array]
+PositionType = Sequence[float] | np.ndarray | u.unyt_array
 
 
 class Molecule(GMSOBase):
@@ -83,7 +83,7 @@ def __eq__(self, other):
         """Test if two objects are equivalent."""
         if isinstance(other, (list, tuple)):
             return all(
-                [val1 == val2 for val1, val2 in zip(self.__dict__.values(), other)]
+                val1 == val2 for val1, val2 in zip(self.__dict__.values(), other)
             )
         else:
             return self.__dict__ == other.__dict__
@@ -135,7 +135,7 @@ def __eq__(self, other):
         """Test if two objects are equivalent."""
         if isinstance(other, (list, tuple)):
             return all(
-                [val1 == val2 for val1, val2 in zip(self.__dict__.values(), other)]
+                val1 == val2 for val1, val2 in zip(self.__dict__.values(), other)
             )
         else:
             return self.__dict__ == other.__dict__

gmso/abc/serialization_utils.py

@@ -27,7 +27,7 @@ def dict_to_unyt(dict_obj) -> None:
                 dict_to_unyt(value)
             else:
                 np_array = np.array(value["array"], dtype=float)
-                if np_array.shape == tuple():
+                if np_array.shape == ():
                     unyt_func = u.unyt_quantity
                 else:
                     unyt_func = u.unyt_array

gmso/core/atom_type.py

@@ -175,7 +175,7 @@ def clone(self, fast_copy=False):
             charge=u.unyt_quantity(self.charge.value, self.charge.units),
             atomclass=self.atomclass,
             doi=self.doi,
-            overrides=(set(o for o in self.overrides) if self.overrides else None),
+            overrides=(set(self.overrides) if self.overrides else None),
             description=self.description,
             definition=self.definition,
         )

gmso/core/box.py

@@ -202,13 +202,8 @@ def __eq__(self, other):
         if self is other:
             return True
 
-        if not isinstance(other, Box):
-            return False
-
-        if not allclose_units(self.lengths, other.lengths, rtol=1e-5, atol=1e-8):
-            return False
-
-        if not allclose_units(self.angles, other.angles, rtol=1e-5, atol=1e-8):
-            return False
-
-        return True
+        return (
+            isinstance(other, Box)
+            and allclose_units(self.lengths, other.lengths, rtol=1e-5, atol=1e-8)
+            and allclose_units(self.angles, other.angles, rtol=1e-5, atol=1e-8)
+        )

gmso/core/forcefield.py

@@ -173,10 +173,10 @@ def non_element_types(self):
         """Get the non-element types in the ForceField."""
         non_element_types = set()
 
-        for name, atom_type in self.atom_types.items():
+        for atom_type in self.atom_types.values():
             element_symbol = atom_type.get_tag(
                 "element"
-            )  # FixMe: Should we make this a first class citizen?
+            )  # TODO: Should we make this a first class citizen?
             if element_symbol:
                 element = element_by_symbol(element_symbol)
                 non_element_types.add(element_symbol) if not element else None
@@ -842,16 +842,16 @@ def from_xml(cls, xmls_or_etrees, strict=True, greedy=True):
 
         should_parse_xml = False
         if not (
-            all(map(lambda x: isinstance(x, str), xmls_or_etrees))
-            or all(map(lambda x: isinstance(x, etree._ElementTree), xmls_or_etrees))
+            all(isinstance(x, str) for x in xmls_or_etrees)
+            or all(isinstance(x, etree._ElementTree) for x in xmls_or_etrees)
         ):
             raise TypeError(
                 "Please provide an iterable of strings "
                 "as locations of the XML files "
                 "or equivalent element Trees"
             )
 
-        if all(map(lambda x: isinstance(x, str), xmls_or_etrees)):
+        if all(isinstance(x, str) for x in xmls_or_etrees):
             should_parse_xml = True
 
         versions = []