mat3ra-esse 2025.5.17.post0__py3-none-any.whl → 2025.5.17.post2__py3-none-any.whl

mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/{pair.py → pair/configuration.py}

@@ -1,5 +1,5 @@
 # generated by datamodel-codegen:
-#   filename:  materials_category/defects/zero_dimensional/complex/pair.json
+#   filename:  materials_category/defects/zero_dimensional/complex/pair/configuration.json
 #   version:   0.28.5
 
 from __future__ import annotations
@@ -252,13 +252,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value29(Enum):
+class Value19(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value29]
+    value: Union[Value, Value19]
     """
     All elements, including extra elements
     """
@@ -406,30 +406,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name123(Enum):
+class Name48(Enum):
     density = "density"
 
 
-class Units63(Enum):
+class Units25(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units63] = None
+    units: Optional[Units25] = None
     value: float
 
 
-class Units64(Enum):
+class Units26(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units64] = None
+    units: Optional[Units26] = None
     value: float
 
 
-class Name124(Enum):
+class Name49(Enum):
     symmetry = "symmetry"
 
 
@@ -449,7 +449,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name125(Enum):
+class Name50(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -462,7 +462,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name126(Enum):
+class Name51(Enum):
     p_norm = "p-norm"
 
 
@@ -475,7 +475,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name127(Enum):
+class Name52(Enum):
     inchi = "inchi"
 
 
@@ -484,7 +484,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name128(Enum):
+class Name53(Enum):
     inchi_key = "inchi_key"
 
 
@@ -563,7 +563,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name129(Enum):
+class Name54(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -576,7 +576,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name129
+    name: Name54
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -672,7 +672,7 @@ class PointDefectConfigurationSchema(BaseModel):
     """
 
 
-class Value30(Enum):
+class Value20(Enum):
     H = "H"
     He = "He"
     Li = "Li"
@@ -793,13 +793,13 @@ class Value30(Enum):
     Og = "Og"
 
 
-class Value31(Enum):
+class Value21(Enum):
     X = "X"
     Vac = "Vac"
 
 
-class AtomicElementSchema13(BaseModel):
-    value: Union[Value30, Value31]
+class AtomicElementSchema9(BaseModel):
+    value: Union[Value20, Value21]
     """
     All elements, including extra elements
     """
@@ -809,8 +809,8 @@ class AtomicElementSchema13(BaseModel):
     """
 
 
-class BasisSchema11(BaseModel):
-    elements: List[AtomicElementSchema13] = Field(..., title="atomic elements schema")
+class BasisSchema7(BaseModel):
+    elements: List[AtomicElementSchema9] = Field(..., title="atomic elements schema")
     """
     atomic elements schema
     """
@@ -825,7 +825,7 @@ class BasisSchema11(BaseModel):
     """
 
 
-class LatticeVectorsSchema11(BaseModel):
+class LatticeVectorsSchema6(BaseModel):
     a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
     b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
     c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
@@ -836,12 +836,12 @@ class LatticeVectorsSchema11(BaseModel):
     units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
 
 
-class LatticeUnitsSchema12(BaseModel):
+class LatticeUnitsSchema6(BaseModel):
     length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
     angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
 
 
-class LatticeSchema11(BaseModel):
+class LatticeSchema6(BaseModel):
     a: float
     """
     length of the first lattice vector
@@ -866,56 +866,56 @@ class LatticeSchema11(BaseModel):
     """
     angle between first and third lattice vector
     """
-    vectors: Optional[LatticeVectorsSchema11] = Field(None, title="lattice vectors schema")
+    vectors: Optional[LatticeVectorsSchema6] = Field(None, title="lattice vectors schema")
     type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
-    units: Optional[LatticeUnitsSchema12] = Field(
-        default_factory=lambda: LatticeUnitsSchema12.model_validate({"length": "angstrom", "angle": "degree"}),
+    units: Optional[LatticeUnitsSchema6] = Field(
+        default_factory=lambda: LatticeUnitsSchema6.model_validate({"length": "angstrom", "angle": "degree"}),
         title="Lattice units schema",
     )
 
 
-class Name130(Enum):
+class Name55(Enum):
     volume = "volume"
 
 
-class Units65(Enum):
+class Units27(Enum):
     angstrom_3 = "angstrom^3"
 
 
-class VolumeSchema11(BaseModel):
+class VolumeSchema6(BaseModel):
     name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units65] = None
+    units: Optional[Units27] = None
     value: float
 
 
-class Name131(Enum):
+class Name56(Enum):
     density = "density"
 
 
-class Units66(Enum):
+class Units28(Enum):
     g_cm_3 = "g/cm^3"
 
 
-class DensitySchema12(BaseModel):
+class DensitySchema6(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units66] = None
+    units: Optional[Units28] = None
     value: float
 
 
-class Units67(Enum):
+class Units29(Enum):
     angstrom = "angstrom"
 
 
-class ScalarSchema12(BaseModel):
-    units: Optional[Units67] = None
+class ScalarSchema7(BaseModel):
+    units: Optional[Units29] = None
     value: float
 
 
-class Name132(Enum):
+class Name57(Enum):
     symmetry = "symmetry"
 
 
-class SymmetrySchema11(BaseModel):
+class SymmetrySchema6(BaseModel):
     pointGroupSymbol: Optional[str] = None
     """
     point group symbol in Schoenflies notation
@@ -924,18 +924,18 @@ class SymmetrySchema11(BaseModel):
     """
     space group symbol in Hermann–Mauguin notation
     """
-    tolerance: Optional[ScalarSchema12] = Field(None, title="scalar schema")
+    tolerance: Optional[ScalarSchema7] = Field(None, title="scalar schema")
     """
     tolerance used for symmetry calculation
     """
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name133(Enum):
+class Name58(Enum):
     elemental_ratio = "elemental_ratio"
 
 
-class ElementalRatio12(BaseModel):
+class ElementalRatio6(BaseModel):
     name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
     value: confloat(ge=0.0, le=1.0)
     element: Optional[str] = None
@@ -944,11 +944,11 @@ class ElementalRatio12(BaseModel):
     """
 
 
-class Name134(Enum):
+class Name59(Enum):
     p_norm = "p-norm"
 
 
-class PNorm12(BaseModel):
+class PNorm6(BaseModel):
     name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
     degree: Optional[int] = None
     """
@@ -957,56 +957,56 @@ class PNorm12(BaseModel):
     value: float
 
 
-class Name135(Enum):
+class Name60(Enum):
     inchi = "inchi"
 
 
-class InChIRepresentationSchema12(BaseModel):
+class InChIRepresentationSchema6(BaseModel):
     name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
     value: str
 
 
-class Name136(Enum):
+class Name61(Enum):
     inchi_key = "inchi_key"
 
 
-class InChIKeyRepresentationSchema12(BaseModel):
+class InChIKeyRepresentationSchema6(BaseModel):
     name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
     value: str
 
 
-class DerivedPropertiesSchema12(
+class DerivedPropertiesSchema6(
     RootModel[
         Union[
-            VolumeSchema11,
-            DensitySchema12,
-            SymmetrySchema11,
-            ElementalRatio12,
-            PNorm12,
-            InChIRepresentationSchema12,
-            InChIKeyRepresentationSchema12,
+            VolumeSchema6,
+            DensitySchema6,
+            SymmetrySchema6,
+            ElementalRatio6,
+            PNorm6,
+            InChIRepresentationSchema6,
+            InChIKeyRepresentationSchema6,
         ]
     ]
 ):
     root: Union[
-        VolumeSchema11,
-        DensitySchema12,
-        SymmetrySchema11,
-        ElementalRatio12,
-        PNorm12,
-        InChIRepresentationSchema12,
-        InChIKeyRepresentationSchema12,
+        VolumeSchema6,
+        DensitySchema6,
+        SymmetrySchema6,
+        ElementalRatio6,
+        PNorm6,
+        InChIRepresentationSchema6,
+        InChIKeyRepresentationSchema6,
     ] = Field(..., discriminator="name")
 
 
-class Name137(Enum):
+class Name62(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
 
 
-class MaterialConsistencyCheckSchema11(BaseModel):
-    name: Name137
+class MaterialConsistencyCheckSchema6(BaseModel):
+    name: Name62
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -1024,7 +1024,7 @@ class MaterialConsistencyCheckSchema11(BaseModel):
     """
 
 
-class MaterialSchema10(BaseModel):
+class MaterialSchema6(BaseModel):
     formula: Optional[str] = None
     """
     reduced chemical formula
@@ -1033,9 +1033,9 @@ class MaterialSchema10(BaseModel):
     """
     chemical formula based on the number of atoms of each element in the supercell
     """
-    basis: BasisSchema11 = Field(..., title="basis schema")
-    lattice: LatticeSchema11 = Field(..., title="lattice schema")
-    derivedProperties: Optional[List[DerivedPropertiesSchema12]] = Field(None, title="derived properties schema")
+    basis: BasisSchema7 = Field(..., title="basis schema")
+    lattice: LatticeSchema6 = Field(..., title="lattice schema")
+    derivedProperties: Optional[List[DerivedPropertiesSchema6]] = Field(None, title="derived properties schema")
     external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
     """
     information about a database source
@@ -1056,7 +1056,7 @@ class MaterialSchema10(BaseModel):
     """
     Whether to work in the finite molecular picture (usually with atomic orbital basis)
     """
-    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema11]] = None
+    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema6]] = None
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -1081,7 +1081,7 @@ class MaterialSchema10(BaseModel):
     metadata: Optional[Dict[str, Any]] = None
 
 
-class PointDefectConfigurationSchema2(BaseModel):
+class PointDefectConfigurationSchema1(BaseModel):
     type: str
     """
     The type of point defect
@@ -1092,7 +1092,7 @@ class PointDefectConfigurationSchema2(BaseModel):
     """
     Whether coordinates are in cartesian rather than fractional coordinates
     """
-    host: Optional[MaterialSchema10] = None
+    host: Optional[MaterialSchema6] = None
     """
     The base host for the defect
     """
@@ -1102,7 +1102,7 @@ class PointDefectConfigurationSchema2(BaseModel):
     """
 
 
-class Value32(Enum):
+class Value22(Enum):
     H = "H"
     He = "He"
     Li = "Li"
@@ -1223,13 +1223,13 @@ class Value32(Enum):
     Og = "Og"
 
 
-class Value33(Enum):
+class Value23(Enum):
     X = "X"
     Vac = "Vac"
 
 
-class AtomicElementSchema14(BaseModel):
-    value: Union[Value32, Value33]
+class AtomicElementSchema10(BaseModel):
+    value: Union[Value22, Value23]
     """
     All elements, including extra elements
     """
@@ -1239,8 +1239,8 @@ class AtomicElementSchema14(BaseModel):
     """
 
 
-class BasisSchema12(BaseModel):
-    elements: List[AtomicElementSchema14] = Field(..., title="atomic elements schema")
+class BasisSchema8(BaseModel):
+    elements: List[AtomicElementSchema10] = Field(..., title="atomic elements schema")
     """
     atomic elements schema
     """
@@ -1255,7 +1255,7 @@ class BasisSchema12(BaseModel):
     """
 
 
-class LatticeVectorsSchema12(BaseModel):
+class LatticeVectorsSchema7(BaseModel):
     a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
     b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
     c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
@@ -1266,12 +1266,12 @@ class LatticeVectorsSchema12(BaseModel):
     units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
 
 
-class LatticeUnitsSchema13(BaseModel):
+class LatticeUnitsSchema7(BaseModel):
     length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
     angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
 
 
-class LatticeSchema12(BaseModel):
+class LatticeSchema7(BaseModel):
     a: float
     """
     length of the first lattice vector
@@ -1296,56 +1296,56 @@ class LatticeSchema12(BaseModel):
     """
     angle between first and third lattice vector
     """
-    vectors: Optional[LatticeVectorsSchema12] = Field(None, title="lattice vectors schema")
+    vectors: Optional[LatticeVectorsSchema7] = Field(None, title="lattice vectors schema")
     type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
-    units: Optional[LatticeUnitsSchema13] = Field(
-        default_factory=lambda: LatticeUnitsSchema13.model_validate({"length": "angstrom", "angle": "degree"}),
+    units: Optional[LatticeUnitsSchema7] = Field(
+        default_factory=lambda: LatticeUnitsSchema7.model_validate({"length": "angstrom", "angle": "degree"}),
         title="Lattice units schema",
     )
 
 
-class Name138(Enum):
+class Name63(Enum):
     volume = "volume"
 
 
-class Units68(Enum):
+class Units30(Enum):
     angstrom_3 = "angstrom^3"
 
 
-class VolumeSchema12(BaseModel):
+class VolumeSchema7(BaseModel):
     name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units68] = None
+    units: Optional[Units30] = None
     value: float
 
 
-class Name139(Enum):
+class Name64(Enum):
     density = "density"
 
 
-class Units69(Enum):
+class Units31(Enum):
     g_cm_3 = "g/cm^3"
 
 
-class DensitySchema13(BaseModel):
+class DensitySchema7(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units69] = None
+    units: Optional[Units31] = None
     value: float
 
 
-class Units70(Enum):
+class Units32(Enum):
     angstrom = "angstrom"
 
 
-class ScalarSchema13(BaseModel):
-    units: Optional[Units70] = None
+class ScalarSchema8(BaseModel):
+    units: Optional[Units32] = None
     value: float
 
 
-class Name140(Enum):
+class Name65(Enum):
     symmetry = "symmetry"
 
 
-class SymmetrySchema12(BaseModel):
+class SymmetrySchema7(BaseModel):
     pointGroupSymbol: Optional[str] = None
     """
     point group symbol in Schoenflies notation
@@ -1354,18 +1354,18 @@ class SymmetrySchema12(BaseModel):
     """
     space group symbol in Hermann–Mauguin notation
     """
-    tolerance: Optional[ScalarSchema13] = Field(None, title="scalar schema")
+    tolerance: Optional[ScalarSchema8] = Field(None, title="scalar schema")
     """
     tolerance used for symmetry calculation
     """
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name141(Enum):
+class Name66(Enum):
     elemental_ratio = "elemental_ratio"
 
 
-class ElementalRatio13(BaseModel):
+class ElementalRatio7(BaseModel):
     name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
     value: confloat(ge=0.0, le=1.0)
     element: Optional[str] = None
@@ -1374,11 +1374,11 @@ class ElementalRatio13(BaseModel):
     """
 
 
-class Name142(Enum):
+class Name67(Enum):
     p_norm = "p-norm"
 
 
-class PNorm13(BaseModel):
+class PNorm7(BaseModel):
     name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
     degree: Optional[int] = None
     """
@@ -1387,56 +1387,56 @@ class PNorm13(BaseModel):
     value: float
 
 
-class Name143(Enum):
+class Name68(Enum):
     inchi = "inchi"
 
 
-class InChIRepresentationSchema13(BaseModel):
+class InChIRepresentationSchema7(BaseModel):
     name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
     value: str
 
 
-class Name144(Enum):
+class Name69(Enum):
     inchi_key = "inchi_key"
 
 
-class InChIKeyRepresentationSchema13(BaseModel):
+class InChIKeyRepresentationSchema7(BaseModel):
     name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
     value: str
 
 
-class DerivedPropertiesSchema13(
+class DerivedPropertiesSchema7(
     RootModel[
         Union[
-            VolumeSchema12,
-            DensitySchema13,
-            SymmetrySchema12,
-            ElementalRatio13,
-            PNorm13,
-            InChIRepresentationSchema13,
-            InChIKeyRepresentationSchema13,
+            VolumeSchema7,
+            DensitySchema7,
+            SymmetrySchema7,
+            ElementalRatio7,
+            PNorm7,
+            InChIRepresentationSchema7,
+            InChIKeyRepresentationSchema7,
         ]
     ]
 ):
     root: Union[
-        VolumeSchema12,
-        DensitySchema13,
-        SymmetrySchema12,
-        ElementalRatio13,
-        PNorm13,
-        InChIRepresentationSchema13,
-        InChIKeyRepresentationSchema13,
+        VolumeSchema7,
+        DensitySchema7,
+        SymmetrySchema7,
+        ElementalRatio7,
+        PNorm7,
+        InChIRepresentationSchema7,
+        InChIKeyRepresentationSchema7,
     ] = Field(..., discriminator="name")
 
 
-class Name145(Enum):
+class Name70(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
 
 
-class MaterialConsistencyCheckSchema12(BaseModel):
-    name: Name145
+class MaterialConsistencyCheckSchema7(BaseModel):
+    name: Name70
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -1454,7 +1454,7 @@ class MaterialConsistencyCheckSchema12(BaseModel):
     """
 
 
-class MaterialSchema11(BaseModel):
+class MaterialSchema7(BaseModel):
     formula: Optional[str] = None
     """
     reduced chemical formula
@@ -1463,9 +1463,9 @@ class MaterialSchema11(BaseModel):
     """
     chemical formula based on the number of atoms of each element in the supercell
     """
-    basis: BasisSchema12 = Field(..., title="basis schema")
-    lattice: LatticeSchema12 = Field(..., title="lattice schema")
-    derivedProperties: Optional[List[DerivedPropertiesSchema13]] = Field(None, title="derived properties schema")
+    basis: BasisSchema8 = Field(..., title="basis schema")
+    lattice: LatticeSchema7 = Field(..., title="lattice schema")
+    derivedProperties: Optional[List[DerivedPropertiesSchema7]] = Field(None, title="derived properties schema")
     external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
     """
     information about a database source
@@ -1486,7 +1486,7 @@ class MaterialSchema11(BaseModel):
     """
     Whether to work in the finite molecular picture (usually with atomic orbital basis)
     """
-    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema12]] = None
+    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema7]] = None
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -1518,16 +1518,20 @@ class PairDefectSchema(BaseModel):
     """
     Configuration for point defects that require a crystal reference
     """
-    point_defect_configuration_2: Optional[PointDefectConfigurationSchema2] = Field(
+    point_defect_configuration_2: Optional[PointDefectConfigurationSchema1] = Field(
         None, title="Point Defect Configuration Schema"
     )
     """
     Configuration for point defects that require a crystal reference
     """
-    host: Optional[MaterialSchema11] = None
+    host: Optional[MaterialSchema7] = None
     """
     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