mat3ra-esse 2025.5.17.post1__py3-none-any.whl → 2025.5.17.post2__py3-none-any.whl

mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py

@@ -0,0 +1,25 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/supercell/supercell_matrix_2d.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import Field, RootModel
+
+
+class SupercellMatrix2DSchemaItem(RootModel[List[int]]):
+    root: List[int]
+
+
+class SupercellMatrix2DSchema(RootModel[Optional[List[SupercellMatrix2DSchemaItem]]]):
+    root: Optional[List[SupercellMatrix2DSchemaItem]] = Field(
+        default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]],
+        max_length=2,
+        min_length=2,
+        title="Supercell Matrix 2D Schema",
+    )
+    """
+    Supercell matrix for xy plane transformations
+    """

mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/supercell/supercell_matrix_3d.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import Field, RootModel
+
+
+class SupercellMatrix3DSchemaItem(RootModel[List[int]]):
+    root: List[int]
+
+
+class SupercellMatrix3DSchema(RootModel[Optional[List[SupercellMatrix3DSchemaItem]]]):
+    root: Optional[List[SupercellMatrix3DSchemaItem]] = Field(
+        default_factory=lambda: [
+            SupercellMatrix3DSchemaItem.model_validate(v) for v in [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
+        ],
+        max_length=3,
+        min_length=3,
+        title="Supercell Matrix 3D Schema",
+    )
+    """
+    3x3 matrix of integers for transforming a unit cell into a supercell
+    """

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

@@ -252,13 +252,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value15(Enum):
+class Value17(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value15]
+    value: Union[Value, Value17]
     """
     All elements, including extra elements
     """
@@ -406,30 +406,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name32(Enum):
+class Name40(Enum):
     density = "density"
 
 
-class Units19(Enum):
+class Units22(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units19] = None
+    units: Optional[Units22] = None
     value: float
 
 
-class Units20(Enum):
+class Units23(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units20] = None
+    units: Optional[Units23] = None
     value: float
 
 
-class Name33(Enum):
+class Name41(Enum):
     symmetry = "symmetry"
 
 
@@ -449,7 +449,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name34(Enum):
+class Name42(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -462,7 +462,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name35(Enum):
+class Name43(Enum):
     p_norm = "p-norm"
 
 
@@ -475,7 +475,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name36(Enum):
+class Name44(Enum):
     inchi = "inchi"
 
 
@@ -484,7 +484,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name37(Enum):
+class Name45(Enum):
     inchi_key = "inchi_key"
 
 
@@ -563,7 +563,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name38(Enum):
+class Name46(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -576,7 +576,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name38
+    name: Name46
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

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

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value11(Enum):
+class Value13(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value11]
+    value: Union[Value, Value13]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name16(Enum):
+class Name24(Enum):
     density = "density"
 
 
-class Units13(Enum):
+class Units16(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units13] = None
+    units: Optional[Units16] = None
     value: float
 
 
-class Units14(Enum):
+class Units17(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units14] = None
+    units: Optional[Units17] = None
     value: float
 
 
-class Name17(Enum):
+class Name25(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name18(Enum):
+class Name26(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name19(Enum):
+class Name27(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name20(Enum):
+class Name28(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name21(Enum):
+class Name29(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name22(Enum):
+class Name30(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name22
+    name: Name30
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

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

@@ -131,13 +131,13 @@ 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
     """
@@ -285,30 +285,30 @@ 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"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name26(Enum):
+class Name34(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name27(Enum):
+class Name35(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name28(Enum):
+class Name36(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name29(Enum):
+class Name37(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name30(Enum):
+class Name38(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ 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/configuration.py

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value9(Enum):
+class Value11(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value9]
+    value: Union[Value, Value11]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name8(Enum):
+class Name16(Enum):
     density = "density"
 
 
-class Units10(Enum):
+class Units13(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units10] = None
+    units: Optional[Units13] = None
     value: float
 
 
-class Units11(Enum):
+class Units14(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units11] = None
+    units: Optional[Units14] = None
     value: float
 
 
-class Name9(Enum):
+class Name17(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name10(Enum):
+class Name18(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name11(Enum):
+class Name19(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name12(Enum):
+class Name20(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name13(Enum):
+class Name21(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name14(Enum):
+class Name22(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name14
+    name: Name22
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value31(Enum):
+class Value39(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value31]
+    value: Union[Value, Value39]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name96(Enum):
+class Name128(Enum):
     density = "density"
 
 
-class Units43(Enum):
+class Units55(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units43] = None
+    units: Optional[Units55] = None
     value: float
 
 
-class Units44(Enum):
+class Units56(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units44] = None
+    units: Optional[Units56] = None
     value: float
 
 
-class Name97(Enum):
+class Name129(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name98(Enum):
+class Name130(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name99(Enum):
+class Name131(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name100(Enum):
+class Name132(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name101(Enum):
+class Name133(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name102(Enum):
+class Name134(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name102
+    name: Name134
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """