mat3ra-esse 2025.7.29.post0__py3-none-any.whl → 2025.8.6.post1__py3-none-any.whl

mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py

@@ -1663,7 +1663,7 @@ class CardOption(Enum):
     crystal_sg = "crystal_sg"
 
 
-class Value167(BaseModel):
+class Value143(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1693,7 +1693,7 @@ class AtomicPositionsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption] = "alat"
-    values: Optional[List[Value167]] = None
+    values: Optional[List[Value143]] = None
 
 
 class CardOption5(Enum):
@@ -1707,7 +1707,7 @@ class CardOption5(Enum):
     crystal_c = "crystal_c"
 
 
-class Value168(BaseModel):
+class Value144(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1756,7 +1756,7 @@ class KPointsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption5] = None
-    values: Optional[Union[List[Value168], Values]] = None
+    values: Optional[Union[List[Value144], Values]] = None
 
 
 class CardOption6(Enum):
@@ -1853,7 +1853,7 @@ class ParamType(Enum):
     E3 = "E3"
 
 
-class Value169(BaseModel):
+class Value145(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1967,7 +1967,7 @@ class HubbardSchema(BaseModel):
     )
     card_option: Optional[CardOption7] = None
     values: Optional[
-        Union[List[Union[Values9, Values10]], List[Value169], List[Union[Values11, Values12, Values13]]]
+        Union[List[Union[Values9, Values10]], List[Value145], List[Union[Values11, Values12, Values13]]]
     ] = None
 
 

mat3ra/esse/models/core/reusable/energy.py

@@ -20,11 +20,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units222(Enum):
+class Units186(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class EnergySchema(BaseModel):
     name: str
-    units: Union[Units, Units222]
+    units: Union[Units, Units186]
     value: float

mat3ra/esse/models/element.py

@@ -154,20 +154,20 @@ class AtomicRadius(BaseModel):
     value: float
 
 
-class Name559(Enum):
+class Name463(Enum):
     electronegativity = "electronegativity"
 
 
 class Electronegativity(BaseModel):
-    name: Optional[Name559] = None
+    name: Optional[Name463] = None
     value: float
 
 
-class Name560(Enum):
+class Name464(Enum):
     ionization_potential = "ionization_potential"
 
 
-class Units220(Enum):
+class Units184(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -178,8 +178,8 @@ class Units220(Enum):
 
 
 class IonizationPotential(BaseModel):
-    name: Optional[Name560] = None
-    units: Optional[Units220] = None
+    name: Optional[Name464] = None
+    units: Optional[Units184] = None
     value: float
 
 

mat3ra/esse/models/material/__init__.py

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value151(Enum):
+class Value127(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value151]
+    value: Union[Value, Value127]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name605(Enum):
+class Name509(Enum):
     density = "density"
 
 
-class Units246(Enum):
+class Units210(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units246] = None
+    units: Optional[Units210] = None
     value: float
 
 
-class Units247(Enum):
+class Units211(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units247] = None
+    units: Optional[Units211] = None
     value: float
 
 
-class Name606(Enum):
+class Name510(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name607(Enum):
+class Name511(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name608(Enum):
+class Name512(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name609(Enum):
+class Name513(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name610(Enum):
+class Name514(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name611(Enum):
+class Name515(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name611
+    name: Name515
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """