stjames 0.0.16__tar.gz → 0.0.17__tar.gz

{stjames-0.0.16/stjames.egg-info → stjames-0.0.17}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: stjames
-Version: 0.0.16
+Version: 0.0.17
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.16 → stjames-0.0.17}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "stjames"
-version = "0.0.16"
+version = "0.0.17"
 description = "standardized JSON atom/molecule encoding scheme"
 readme = "README.md"
 requires-python = ">=3.8"

{stjames-0.0.16 → stjames-0.0.17}/stjames/int_settings.py

@@ -27,5 +27,5 @@ class IntSettings(Base):
 
     @property
     def resolution_of_the_identity(self) -> bool:
-        """ Abstracting in case we add RIJCOSX, etc later """
+        """Abstracting in case we add RIJCOSX, etc later"""
         return self.strategy == ERIStrategy.RIJK

{stjames-0.0.16 → stjames-0.0.17}/stjames/settings.py

@@ -28,7 +28,7 @@ class Settings(Base):
     @pydantic.computed_field
     @property
     def level_of_theory(self) -> str:
-        if self.method in [Method.HF3C, Method.B973C]:
+        if self.method in [Method.HF3C, Method.B973C, Method.AIMNET2_WB97MD3]:
             return self.method.value
         elif (len(self.corrections)) == 0 or (self.method in [Method.B97D3]):
             return f"{self.method.value}/{self.basis_set.name.lower()}"
@@ -150,7 +150,7 @@ def _assign_settings_by_mode(settings: Settings) -> None:
     opt_settings = settings.opt_settings
 
     # constrained optimizations warrant loosening the settings a bit
-    has_constraints = (len(opt_settings.constraints) > 0)
+    has_constraints = len(opt_settings.constraints) > 0
 
     # cf. DLFIND manual, and https://www.cup.uni-muenchen.de/ch/compchem/geom/basic.html
     # and the discussion at https://geometric.readthedocs.io/en/latest/how-it-works.html

{stjames-0.0.16 → stjames-0.0.17}/stjames/solvent_settings.py

@@ -1,8 +1,8 @@
-from typing import Optional, Any
 import pydantic
 
 from .base import Base, LowercaseStrEnum
 
+
 class ImplicitSolventModel(LowercaseStrEnum):
     CPCM = "cpcm"
     NONE = "none"

{stjames-0.0.16 → stjames-0.0.17/stjames.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: stjames
-Version: 0.0.16
+Version: 0.0.17
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames