stjames 0.0.20__tar.gz → 0.0.21__tar.gz

{stjames-0.0.20/stjames.egg-info → stjames-0.0.21}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: stjames
-Version: 0.0.20
+Version: 0.0.21
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.20 → stjames-0.0.21}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "stjames"
-version = "0.0.20"
+version = "0.0.21"
 description = "standardized JSON atom/molecule encoding scheme"
 readme = "README.md"
 requires-python = ">=3.8"

{stjames-0.0.20 → stjames-0.0.21}/stjames/__init__.py

@@ -10,6 +10,7 @@ from .diis_settings import *
 from .solvent_settings import *
 from .thermochem_settings import *
 from .grid_settings import *
+from .solvent_settings import *
 from .settings import *
 
 from .methods import *

stjames-0.0.20/stjames/solvent_settings.py → stjames-0.0.21/stjames/_deprecated_solvent_settings.py

@@ -5,6 +5,8 @@ from .base import Base, LowercaseStrEnum
 
 class ImplicitSolventModel(LowercaseStrEnum):
     CPCM = "cpcm"
+    ALPB = "alpb"
+    COSMO = "cosmo"
     NONE = "none"
 
 

{stjames-0.0.20 → stjames-0.0.21}/stjames/methods.py

@@ -17,10 +17,31 @@ class Method(LowercaseStrEnum):
     B97D3 = "b97-d3"
     B973C = "b97-3c"
 
+    # mGGA
+    R2SCAN = "r2scan"
+    TPSS = "tpss"
+    M06L = "m06l"
+
     # hybrid GGA
     PBE0 = "pbe0"
     B3LYP = "b3lyp"
     B3PW91 = "b3pw91"
+    B97MV = "b97m_v"
+
+    # hybrid mGGA
+    TPSS0 = "tpss0"
+    M06 = "m06"
+    M062X = "m062x"
+
+    # range-separated
+    CAMB3LYP = "camb3lyp"
+    WB97XD = "wb97x_d"
+    WB97XV = "wb97x_v"
+    WB97MV = "wb97m_v"
 
     # ML methods
     AIMNET2_WB97MD3 = "aimnet2_wb97md3"
+
+    # xTB methods
+    GFN1_XTB = "gfn1_xtb"
+    GFN2_XTB = "gfn2_xtb"

{stjames-0.0.20 → stjames-0.0.21}/stjames/scf_settings.py

@@ -5,7 +5,6 @@ from .base import Base, LowercaseStrEnum
 from .int_settings import IntSettings
 from .grid_settings import GridSettings
 from .diis_settings import DIISSettings
-from .solvent_settings import SolventSettings
 
 
 class SCFInitMethod(LowercaseStrEnum):
@@ -29,7 +28,6 @@ class SCFSettings(Base):
     int_settings: IntSettings = IntSettings()
     grid_settings: GridSettings = GridSettings()
     diis_settings: DIISSettings = DIISSettings()
-    solvent_settings: SolventSettings = SolventSettings()
 
     #### orthonormalization
     orthonormalization: OrthonormalizationMethod = OrthonormalizationMethod.CANONICAL

{stjames-0.0.20 → stjames-0.0.21}/stjames/settings.py

@@ -10,16 +10,19 @@ from .scf_settings import SCFSettings
 from .basis_set import BasisSet
 from .opt_settings import OptimizationSettings
 from .thermochem_settings import ThermochemistrySettings
+from .solvent_settings import SolventSettings
 
 
 class Settings(Base):
     method: Method = Method.HARTREE_FOCK
-    basis_set: Optional[BasisSet] = BasisSet(name="STO-3G")
+    basis_set: Optional[BasisSet] = None
     tasks: UniqueList[Task] = [Task.ENERGY, Task.CHARGE, Task.DIPOLE]
     corrections: UniqueList[Correction] = []
 
     mode: Mode = Mode.AUTO
 
+    solvent_settings: Optional[SolventSettings] = None
+
     # scf/opt settings will be set automatically based on mode, but can be overridden manually
     scf_settings: SCFSettings = SCFSettings()
     opt_settings: OptimizationSettings = OptimizationSettings()
@@ -30,8 +33,8 @@ class Settings(Base):
     def level_of_theory(self) -> str:
         if self.method in [Method.HF3C, Method.B973C, Method.AIMNET2_WB97MD3] or self.basis_set is None:
             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()}"
+        #        elif (len(self.corrections)) == 0 or (self.method in [Method.B97D3]):
+        #            return f"{self.method.value}/{self.basis_set.name.lower()}"
         else:
             return f"{self.method.value}-{'-'.join([c.value for c in self.corrections])}/{self.basis_set.name.lower()}"
 
@@ -63,7 +66,7 @@ class Settings(Base):
                 return BasisSet(name=v)
             else:
                 # "" is basically None, let's be real here...
-                return BasisSet(name="STO-3G")
+                return None
         elif v is None:
             return None
         else:

stjames-0.0.21/stjames/solvent_settings.py

@@ -0,0 +1,41 @@
+from .base import Base, LowercaseStrEnum
+
+
+class Solvent(LowercaseStrEnum):
+    WATER = "water"
+    NITROMETHANE = "nitromethane"
+    NITROBENZENE = "nitrobenzene"
+    TOLUENE = "toluene"
+    BENZENE = "benzene"
+    CHLOROBENZENE = "chlorobenzene"
+    CARBONTETRACHLORIDE = "carbontetrachloride"
+    DICHLOROETHANE = "dichloroethane"
+    DICHLOROMETHANE = "dichloromethane"
+    CHLOROFORM = "chloroform"
+    DIETHYLETHER = "diethylether"
+    DIISOPROPYLETHER = "diisopropylether"
+    DIMETHYLSULFOXIDE = "dimethylsulfoxide"
+    TETRAHYDROFURAN = "tetrahydrofuran"
+    CYCLOHEXANE = "cyclohexane"
+    OCTANE = "octane"
+    ACETICACID = "aceticacid"
+    HEXANE = "hexane"
+    ETHYLACETATE = "ethylacetate"
+    ACETONE = "acetone"
+    ACETONITRILE = "acetonitrile"
+    METHANOL = "methanol"
+    ETHANOL = "ethanol"
+    ISOPROPANOL = "isopropanol"
+    DIMETHYLACETAMIDE = "dimethylacetamide"
+    DIMETHYLFORMAMIDE = "dimethylformamide"
+
+
+class SolventModel(LowercaseStrEnum):
+    CPCM = "cpcm"
+    ALPB = "alpb"
+    COSMO = "cosmo"
+
+
+class SolventSettings(Base):
+    solvent: Solvent
+    model: SolventModel

{stjames-0.0.20 → stjames-0.0.21/stjames.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: stjames
-Version: 0.0.20
+Version: 0.0.21
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.20 → stjames-0.0.21}/stjames.egg-info/SOURCES.txt

@@ -2,6 +2,7 @@ LICENSE
 README.md
 pyproject.toml
 stjames/__init__.py
+stjames/_deprecated_solvent_settings.py
 stjames/base.py
 stjames/basis_set.py
 stjames/calculation.py