kim-tools 0.3.4__py3-none-any.whl → 0.3.5__py3-none-any.whl

kim_tools/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "0.3.4"
+__version__ = "0.3.5"
 
 from .aflow_util import *
 from .aflow_util import __all__ as aflow_all

kim_tools/ase/core.py

@@ -208,7 +208,7 @@ def randomize_positions(atoms, pert_amp, seed=None):
 
 
 ################################################################################
-def get_isolated_energy_per_atom(model: Union[str, Calculator], symbol):
+def get_isolated_energy_per_atom(model: Union[str, Calculator], symbol: str) -> float:
     """
     Construct a non-periodic cell containing a single atom and compute its energy.
 
@@ -238,10 +238,13 @@ def get_isolated_energy_per_atom(model: Union[str, Calculator], symbol):
         )
     single_atom.calc = calc
     energy_per_atom = single_atom.get_potential_energy()
-    if hasattr(calc, "clean"):
-        calc.clean()
-    if hasattr(calc, "__del__"):
-        calc.__del__()
+    # if we are attaching an existing LAMMPS calculator to an atoms object,
+    # we can't delete it. Only do so if we are making a new one from a KIM ID.
+    if isinstance(model, str):
+        if hasattr(calc, "clean"):
+            calc.clean()
+        if hasattr(calc, "__del__"):
+            calc.__del__()
     del single_atom
     return energy_per_atom
 

kim_tools/test_driver/core.py

@@ -66,6 +66,7 @@ from ..aflow_util import (
     prototype_labels_are_equivalent,
 )
 from ..aflow_util.core import AFLOW_EXECUTABLE
+from ..ase import get_isolated_energy_per_atom
 from ..kimunits import convert_list, convert_units
 from ..symmetry_util import (
     cartesian_rotation_is_in_point_group,
@@ -746,6 +747,23 @@ class KIMTestDriver(ABC):
                 self.__output_property_instances, f
             )  # serialize the dictionary to string first
 
+    def get_isolated_energy_per_atom(self, symbol: str) -> float:
+        """
+        Construct a non-periodic cell containing a single atom and compute its energy.
+
+        Args
+            symbol:
+                The chemical species
+
+        Returns:
+            The isolated energy of a single atom
+        """
+        try:
+            model = self.kim_model_name
+        except self.NonKIMModelError:
+            model = self._calc
+        return get_isolated_energy_per_atom(model=model, symbol=symbol)
+
 
 def _add_common_crystal_genome_keys_to_current_property_instance(
     property_instances: str,

{kim_tools-0.3.4.dist-info → kim_tools-0.3.5.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: kim-tools
-Version: 0.3.4
+Version: 0.3.5
 Summary: Base classes and helper routines for writing KIM Tests
 Author-email: ilia Nikiforov <nikif002@umn.edu>, Ellad Tadmor <tadmor@umn.edu>, Claire Waters <bwaters@umn.edu>, "Daniel S. Karls" <karl0100umn@gmail.com>, Matt Bierbaum <matt.bierbaum@gmail.com>, Eric Fuemmeler <efuemmel@umn.edu>, Philipp Hoellmer <ph2484@nyu.edu>, Guanming Zhang <gz2241@nyu.edu>, Tom Egg <tje3676@nyu.edu>
 Maintainer-email: ilia Nikiforov <nikif002@umn.edu>

{kim_tools-0.3.4.dist-info → kim_tools-0.3.5.dist-info}/RECORD

@@ -1,4 +1,4 @@
-kim_tools/__init__.py,sha256=CIQpbBUyJLgWZum2kUjz-jAOWw54_hO5_hHgtBV2DEM,433
+kim_tools/__init__.py,sha256=y8h76B1TbTZ5GZBpVnnyhzD06UpiOrAN5xffFW2TfLI,433
 kim_tools/kimunits.py,sha256=jOxBv9gRVhxPE6ygAIUxOzCAfPI6tT6sBaF_FNl9m-M,5387
 kim_tools/aflow_util/__init__.py,sha256=lJnQ8fZCma80QVRQeKvY4MQ87oCWu-9KATV3dKJfpDc,80
 kim_tools/aflow_util/core.py,sha256=zi69wMcgkcYBTKbc-OvKlMIzUtgphO57yBA8LB7_5wc,77484
@@ -2002,7 +2002,7 @@ kim_tools/aflow_util/aflow_prototype_encyclopedia/data/A_tP4_129_ac-001/info.jso
 kim_tools/aflow_util/aflow_prototype_encyclopedia/data/A_tP4_136_f-001/info.json,sha256=5_xlFGOov7VoFwzhp7JtltRnWiAFfgpwF5qc3kMSAjQ,1278
 kim_tools/aflow_util/aflow_prototype_encyclopedia/data/A_tP50_134_a2m2n-001/info.json,sha256=K601zsKLpvPLIaK17bEiNGIQJYJDvIby1lIJ3P9Ze6E,1258
 kim_tools/ase/__init__.py,sha256=1i6ko5tNr0VZC3T7hoEzq4fnSU0DdxNpxXcSaWMcJWc,76
-kim_tools/ase/core.py,sha256=ByiwAUBZzbhbXyfdnea5XTIbK6LSOUMCOy20_AFgbAQ,30991
+kim_tools/ase/core.py,sha256=odRuHQGZl-pcRtkdYvG31_3kW6nt3qwHdKvAOJ-ifwM,31207
 kim_tools/symmetry_util/__init__.py,sha256=uu-ZSUDUTe2P81rkAS3tXverx31s_uZ3wL4SD_dn5aI,86
 kim_tools/symmetry_util/core.py,sha256=HfDy1CwNWUZIkb4cs3ebUDgWjtt4jRSkBKgGEnlkjuI,30888
 kim_tools/symmetry_util/data/possible_primitive_shifts.json,sha256=4OVNgn3NnykgGlYiAcecERmVWiIZFrmP2LZI3ml_Sh0,25010
@@ -2012,11 +2012,11 @@ kim_tools/symmetry_util/data/wyck_pos_xform_under_normalizer.json,sha256=6g1YuYh
 kim_tools/symmetry_util/data/wyckoff_multiplicities.json,sha256=qG2RPBd_-ejDIfz-E4ZhkHyRpIboxRy7oiXkdDf5Eg8,32270
 kim_tools/symmetry_util/data/wyckoff_sets.json,sha256=f5ZpHKDHo6_JWki1b7KUGoYLlhU-44Qikw_-PtbLssw,9248
 kim_tools/test_driver/__init__.py,sha256=KOiceeZNqkfrgZ66CiRiUdniceDrCmmDXQkOw0wXaCQ,92
-kim_tools/test_driver/core.py,sha256=Q388GSKFVvwNIMElt4dHmLd_rJOxQeUG0QIbXmrhYHc,89763
+kim_tools/test_driver/core.py,sha256=8FbOhQRu38zX48CBgFgMrB2tLLSXUsbrXl9dYx5CVHw,90320
 kim_tools/vc/__init__.py,sha256=zXjhxXCKVMLBMXXWYG3if7VOpBnsFrn_RjVpnohDm5c,74
 kim_tools/vc/core.py,sha256=BIjzEExnQAL2S90a_npptRm3ACqAo4fZBtvTDBMWMdw,13963
-kim_tools-0.3.4.dist-info/licenses/LICENSE.CDDL,sha256=I2luEED_SHjuZ01B4rYG-AF_135amL24JpHvZ1Jhqe8,16373
-kim_tools-0.3.4.dist-info/METADATA,sha256=SHsn9LcUrsa7Yg8huy7EfOTJ1MT7c0t4z0EMGvzP9YY,2032
-kim_tools-0.3.4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-kim_tools-0.3.4.dist-info/top_level.txt,sha256=w_YCpJ5ERigj9te74ln7k64tqj1VumOzM_s9dsalIWY,10
-kim_tools-0.3.4.dist-info/RECORD,,
+kim_tools-0.3.5.dist-info/licenses/LICENSE.CDDL,sha256=I2luEED_SHjuZ01B4rYG-AF_135amL24JpHvZ1Jhqe8,16373
+kim_tools-0.3.5.dist-info/METADATA,sha256=YHR8cikv3dJ0DLWxltEXkNyDbHFJMMT5hullZnEvYvs,2032
+kim_tools-0.3.5.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+kim_tools-0.3.5.dist-info/top_level.txt,sha256=w_YCpJ5ERigj9te74ln7k64tqj1VumOzM_s9dsalIWY,10
+kim_tools-0.3.5.dist-info/RECORD,,