stjames 0.0.27__py3-none-any.whl → 0.0.29__py3-none-any.whl

stjames/__init__.py

@@ -2,6 +2,7 @@
 
 from .calculation import *
 from .molecule import *
+from .workflows import *
 
 from .scf_settings import *
 from .int_settings import *

stjames/base.py

@@ -1,7 +1,8 @@
-import pydantic
 from enum import Enum
+from typing import Annotated, Any, Hashable, TypeVar
+
 import numpy as np
-from typing import Any, Annotated, TypeVar, Hashable
+import pydantic
 
 
 class Base(pydantic.BaseModel):

stjames/calculation.py

@@ -1,7 +1,7 @@
 from typing import Optional
 
-from .molecule import Molecule
 from .base import Base, LowercaseStrEnum
+from .molecule import Molecule
 from .settings import Settings
 from .status import Status
 

stjames/molecule.py

@@ -54,28 +54,28 @@ class Molecule(Base):
         return [a.atomic_number for a in self.atoms]
 
     @property
-    def sum_energy_zpe(self) -> float | None:
+    def sum_energy_zpe(self) -> Optional[float]:
         if (self.energy is None) or (self.zero_point_energy is None):
             return None
         else:
             return self.energy + self.zero_point_energy
 
     @property
-    def sum_energy_thermal_corr(self) -> float | None:
+    def sum_energy_thermal_corr(self) -> Optional[float]:
         if (self.energy is None) or (self.thermal_energy_corr is None):
             return None
         else:
             return self.energy + self.thermal_energy_corr
 
     @property
-    def sum_energy_enthalpy(self) -> float | None:
+    def sum_energy_enthalpy(self) -> Optional[float]:
         if (self.energy is None) or (self.thermal_enthalpy_corr is None):
             return None
         else:
             return self.energy + self.thermal_enthalpy_corr
 
     @property
-    def sum_energy_free_energy(self) -> float | None:
+    def sum_energy_free_energy(self) -> Optional[float]:
         if (self.energy is None) or (self.thermal_free_energy_corr is None):
             return None
         else:

stjames/scf_settings.py

@@ -1,10 +1,11 @@
-from typing import Optional, Any
+from typing import Any, Optional
+
 import pydantic
 
 from .base import Base, LowercaseStrEnum
-from .int_settings import IntSettings
-from .grid_settings import GridSettings
 from .diis_settings import DIISSettings
+from .grid_settings import GridSettings
+from .int_settings import IntSettings
 
 
 class SCFInitMethod(LowercaseStrEnum):

stjames/settings.py

@@ -1,17 +1,34 @@
-import pydantic
 from typing import Any, Optional
 
-from .modes import Mode
-from .methods import Method
-from .tasks import Task
+import pydantic
+
 from .base import Base, UniqueList
-from .corrections import Correction
-from .scf_settings import SCFSettings
 from .basis_set import BasisSet
+from .corrections import Correction
+from .methods import Method
+from .modes import Mode
 from .opt_settings import OptimizationSettings
-from .thermochem_settings import ThermochemistrySettings
+from .scf_settings import SCFSettings
 from .solvent_settings import SolventSettings
+from .tasks import Task
+from .thermochem_settings import ThermochemistrySettings
 
+PREPACKAGED_METHODS = [
+    Method.HF3C,
+    Method.B973C,
+    Method.AIMNET2_WB97MD3,
+    Method.AIMNET2_B973C,
+    Method.GFN2_XTB,
+    Method.GFN1_XTB
+]
+
+METHODS_WITH_CORRECTION = [
+    Method.B97D3,
+    Method.WB97XD,
+    Method.WB97XD3,
+    Method.WB97XV,
+    Method.WB97MV,
+]
 
 class Settings(Base):
     method: Method = Method.HARTREE_FOCK
@@ -31,9 +48,10 @@ class Settings(Base):
     @pydantic.computed_field
     @property
     def level_of_theory(self) -> str:
-        # prepackaged methods
-        if self.method in [Method.HF3C, Method.B973C, Method.AIMNET2_WB97MD3, Method.AIMNET2_B973C, Method.GFN2_XTB, Method.GFN1_XTB] or self.basis_set is None:
+        if self.method in PREPACKAGED_METHODS or self.basis_set is None:
             method = self.method.value
+        elif self.method in METHODS_WITH_CORRECTION:
+            method = f"{self.method.value}/{self.basis_set.name.lower()}"
         else:
             corrections = list(filter(lambda x: x not in (None, ""), self.corrections))
             method = f"{self.method.value}-{'-'.join([c.value for c in corrections])}/{self.basis_set.name.lower()}"
@@ -60,7 +78,7 @@ class Settings(Base):
 
     @pydantic.field_validator("basis_set", mode="before")
     @classmethod
-    def parse_basis_set(cls, v: Any) -> BasisSet | None:
+    def parse_basis_set(cls, v: Any) -> Optional[BasisSet]:
         """Turn a string into a ``BasisSet`` object. (This is a little crude.)"""
         if isinstance(v, BasisSet):
             return None if v.name is None else v

{stjames-0.0.27.dist-info → stjames-0.0.29.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: stjames
-Version: 0.0.27
+Version: 0.0.29
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.27.dist-info → stjames-0.0.29.dist-info}/RECORD

@@ -1,24 +1,24 @@
-stjames/__init__.py,sha256=yQF57YFNAXtZ7vqG89cRf1Pk4hKRCYlaTNzX4JkhHoo,471
+stjames/__init__.py,sha256=AwqS7pMA9gAOkHUTjMbvQwztcSIHhGfXhC5dOEG-XG0,496
 stjames/_deprecated_solvent_settings.py,sha256=ALUZeQoxDS11EvZexT1J2SDAlLTiXe-x4jV8tenDqMc,445
-stjames/base.py,sha256=ww8aRYBC1w1mga90QVOSdtQO8Dh3mPFn4oP0woQ_9qQ,1069
+stjames/base.py,sha256=cZNJq0TSRJk7aKVIl7fzRG6IYQeJ0ihWPi9eJxTiQfI,1070
 stjames/basis_set.py,sha256=4Su3K3Y7G-4S8WHWOQE94d6hxoN6L_MkQUz3qoFqcB0,1014
-stjames/calculation.py,sha256=iZ6dua78hWM7CsvtpHXs5Tmts-BAkB-iI1Fi7yvfqVo,786
+stjames/calculation.py,sha256=6xnoKLn6tr1QaactTWsdu8Ciqdu8oa-hmB2y9RIrJTI,786
 stjames/corrections.py,sha256=_pNG3qSylfx0iyUxqwx9HPU0m032YwP6wSPCjbJrD94,358
 stjames/diis_settings.py,sha256=QHc7L-hktkbOWBYr29byTdqL8lWJzKJiY9XW8ha4Qzo,552
 stjames/grid_settings.py,sha256=WrSNGc-8_f87YBZYt9Hh7RbhM4MweADoVzwBMcSqcsE,640
 stjames/int_settings.py,sha256=5HXp8opt5ZyY1UpmfaK7NVloWVLM5jkG0elEEqpVLUo,896
 stjames/methods.py,sha256=e7A3XH808JglgfCzISKyRKAxGDj7BQdcQQtgtTlgfNk,843
 stjames/modes.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
-stjames/molecule.py,sha256=CfZCvmyqs6UHy4ZM_PPtKDdIIW05qxZ5EJcjhXECSQw,2903
+stjames/molecule.py,sha256=y-NidMubuA9IsSruUKavyBndbf5hYodjihna9uBjkOc,2915
 stjames/opt_settings.py,sha256=RwXikvwW6fTODK3FK8Xvyqy4DY-qMVtZHndWirBxujk,735
-stjames/scf_settings.py,sha256=e31f1mWRmcFkMnc-loQak_2037L-l4AYpnl-glchrCc,2388
-stjames/settings.py,sha256=0qZSiSN5R-ckhQDYD6FJf8HcVZwCQSVO5WAmcpAtR6A,8163
+stjames/scf_settings.py,sha256=blJ5Mo2znF_H05gBCPZXTrDwCZuVzUJ_OIcmYGc0Eg0,2389
+stjames/settings.py,sha256=wGX66Ca3ShpBndGD6dGpcbb6PiJuLy5RkNX2kNXy-yo,8458
 stjames/solvent_settings.py,sha256=3ssY-vQCCa071srfJbwCYEKDpWos8Mgvmg_dTpAnbJw,1104
 stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
 stjames/tasks.py,sha256=TTl-iTdvDNCZTdPsyS6bYmxzY0ez9PgYlL62fztayXQ,307
 stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856KffxE,517
-stjames-0.0.27.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
-stjames-0.0.27.dist-info/METADATA,sha256=NKV9N70SLXdze-pl0ML4tPOSc5eKV71Q0NqYGtrQuDM,1605
-stjames-0.0.27.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
-stjames-0.0.27.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
-stjames-0.0.27.dist-info/RECORD,,
+stjames-0.0.29.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
+stjames-0.0.29.dist-info/METADATA,sha256=7HJMT_ko4b1_9E6-dqkXBz89mV9cd6d_yKoGPlGXVAI,1605
+stjames-0.0.29.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
+stjames-0.0.29.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
+stjames-0.0.29.dist-info/RECORD,,