mat3ra-esse 2025.5.17.post0__py3-none-any.whl → 2025.5.17.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 Value35(BaseModel):
+class Value39(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1693,7 +1693,7 @@ class AtomicPositionsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption] = "alat"
-    values: Optional[List[Value35]] = None
+    values: Optional[List[Value39]] = None
 
 
 class CardOption5(Enum):
@@ -1707,7 +1707,7 @@ class CardOption5(Enum):
     crystal_c = "crystal_c"
 
 
-class Value36(BaseModel):
+class Value40(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1756,7 +1756,7 @@ class KPointsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption5] = None
-    values: Optional[Union[List[Value36], Values]] = None
+    values: Optional[Union[List[Value40], Values]] = None
 
 
 class CardOption6(Enum):
@@ -1853,7 +1853,7 @@ class ParamType(Enum):
     E3 = "E3"
 
 
-class Value37(BaseModel):
+class Value41(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[Value37], List[Union[Values11, Values12, Values13]]]
+        Union[List[Union[Values9, Values10]], List[Value41], 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 Units45(Enum):
+class Units60(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class EnergySchema(BaseModel):
     name: str
-    units: Union[Units, Units45]
+    units: Union[Units, Units60]
     value: float

mat3ra/esse/models/element.py

@@ -154,20 +154,20 @@ class AtomicRadius(BaseModel):
     value: float
 
 
-class Name87(Enum):
+class Name127(Enum):
     electronegativity = "electronegativity"
 
 
 class Electronegativity(BaseModel):
-    name: Optional[Name87] = None
+    name: Optional[Name127] = None
     value: float
 
 
-class Name88(Enum):
+class Name128(Enum):
     ionization_potential = "ionization_potential"
 
 
-class Units43(Enum):
+class Units58(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -178,8 +178,8 @@ class Units43(Enum):
 
 
 class IonizationPotential(BaseModel):
-    name: Optional[Name88] = None
-    units: Optional[Units43] = None
+    name: Optional[Name128] = None
+    units: Optional[Units58] = None
     value: float
 
 

mat3ra/esse/models/material/__init__.py

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value27(Enum):
+class Value37(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value27]
+    value: Union[Value, Value37]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name109(Enum):
+class Name149(Enum):
     density = "density"
 
 
-class Units60(Enum):
+class Units75(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units60] = None
+    units: Optional[Units75] = None
     value: float
 
 
-class Units61(Enum):
+class Units76(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units61] = None
+    units: Optional[Units76] = None
     value: float
 
 
-class Name110(Enum):
+class Name150(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name111(Enum):
+class Name151(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name112(Enum):
+class Name152(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name113(Enum):
+class Name153(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name114(Enum):
+class Name154(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name115(Enum):
+class Name155(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name115
+    name: Name155
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py

@@ -252,13 +252,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value13(Enum):
+class Value15(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value13]
+    value: Union[Value, Value15]
     """
     All elements, including extra elements
     """
@@ -406,30 +406,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name24(Enum):
+class Name32(Enum):
     density = "density"
 
 
-class Units16(Enum):
+class Units19(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units16] = None
+    units: Optional[Units19] = None
     value: float
 
 
-class Units17(Enum):
+class Units20(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units17] = None
+    units: Optional[Units20] = None
     value: float
 
 
-class Name25(Enum):
+class Name33(Enum):
     symmetry = "symmetry"
 
 
@@ -449,7 +449,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name26(Enum):
+class Name34(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -462,7 +462,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name27(Enum):
+class Name35(Enum):
     p_norm = "p-norm"
 
 
@@ -475,7 +475,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name28(Enum):
+class Name36(Enum):
     inchi = "inchi"
 
 
@@ -484,7 +484,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name29(Enum):
+class Name37(Enum):
     inchi_key = "inchi_key"
 
 
@@ -563,7 +563,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name30(Enum):
+class Name38(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -576,7 +576,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name30
+    name: Name38
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/configuration.py

@@ -540,6 +540,10 @@ class TwoDimensionalDefectConfigurationSchema(BaseModel):
     """
     The base host for the defect
     """
+    use_cartesian_coordinates: Optional[bool] = False
+    """
+    Whether to use Cartesian coordinates
+    """
     isExternal: Optional[bool] = False
     """
     Whether the defect is external to the host material

mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.28.5