kim-tools 0.3.7__py3-none-any.whl → 0.3.8__py3-none-any.whl

kim_tools/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "0.3.7"
+__version__ = "0.3.8"
 
 from .aflow_util import *
 from .aflow_util import __all__ as aflow_all

kim_tools/test_driver/core.py

@@ -738,8 +738,20 @@ class KIMTestDriver(ABC):
     @property
     def _calc(self) -> Optional[Calculator]:
         """
-        Get the ASE calculator
+        Get the ASE calculator. Reinstantiate it if it's a KIM SM
         """
+        if self.__kim_model_name is not None:
+            reinst = False
+            if hasattr(self.__calc, "clean"):
+                self.__calc.clean()
+                reinst = True
+            if hasattr(self.__calc, "__del__"):
+                self.__calc.__del__()
+                reinst = True
+            if reinst:
+                from ase.calculators.kim.kim import KIM
+
+                self.__calc = KIM(self.__kim_model_name)
         return self.__calc
 
     def _get_serialized_property_instances(self) -> str:

{kim_tools-0.3.7.dist-info → kim_tools-0.3.8.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: kim-tools
-Version: 0.3.7
+Version: 0.3.8
 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-0.3.7.dist-info → kim_tools-0.3.8.dist-info}/RECORD

@@ -1,4 +1,4 @@
-kim_tools/__init__.py,sha256=AZO0kIOJrYHA6ai-MX9cxxAzz4wsN21eGn9cAX7LRoc,433
+kim_tools/__init__.py,sha256=o4FkQYztpRGZDCmNnunqWf52sD1duQXKVf-HNvWPicg,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=9qlQQwhcFKJ8HwcHdEPgoEKRK_viQAFlZUqCV9nlcE0,80301
@@ -2023,11 +2023,11 @@ 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=sSdDBr99Y4NvKV_BKvz-T8Sp1p_pzk2teZoHv0IjpSo,93309
+kim_tools/test_driver/core.py,sha256=CHAzezGPheocMHWlLYEgBTx_AKg1TeQKFUz8gl33eCg,93782
 kim_tools/vc/__init__.py,sha256=zXjhxXCKVMLBMXXWYG3if7VOpBnsFrn_RjVpnohDm5c,74
 kim_tools/vc/core.py,sha256=BIjzEExnQAL2S90a_npptRm3ACqAo4fZBtvTDBMWMdw,13963
-kim_tools-0.3.7.dist-info/licenses/LICENSE.CDDL,sha256=I2luEED_SHjuZ01B4rYG-AF_135amL24JpHvZ1Jhqe8,16373
-kim_tools-0.3.7.dist-info/METADATA,sha256=xewZHVokzllXvhRCAbMMQ7JO5RNe8R2sB0VXEV7QyBM,2032
-kim_tools-0.3.7.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-kim_tools-0.3.7.dist-info/top_level.txt,sha256=w_YCpJ5ERigj9te74ln7k64tqj1VumOzM_s9dsalIWY,10
-kim_tools-0.3.7.dist-info/RECORD,,
+kim_tools-0.3.8.dist-info/licenses/LICENSE.CDDL,sha256=I2luEED_SHjuZ01B4rYG-AF_135amL24JpHvZ1Jhqe8,16373
+kim_tools-0.3.8.dist-info/METADATA,sha256=vEHgLFGSkwZlQUcZNoOj0lQxXG4-fgEgQom6UwjP2zk,2032
+kim_tools-0.3.8.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+kim_tools-0.3.8.dist-info/top_level.txt,sha256=w_YCpJ5ERigj9te74ln7k64tqj1VumOzM_s9dsalIWY,10
+kim_tools-0.3.8.dist-info/RECORD,,