mat3ra-esse 2025.5.17.post0__py3-none-any.whl → 2025.5.17.post2__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 Value47(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[Value47]] = None
 
 
 class CardOption5(Enum):
@@ -1707,7 +1707,7 @@ class CardOption5(Enum):
     crystal_c = "crystal_c"
 
 
-class Value36(BaseModel):
+class Value48(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[Value48], Values]] = None
 
 
 class CardOption6(Enum):
@@ -1853,7 +1853,7 @@ class ParamType(Enum):
     E3 = "E3"
 
 
-class Value37(BaseModel):
+class Value49(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[Value49], List[Union[Values11, Values12, Values13]]]
     ] = None
 
 

mat3ra/esse/models/coordinates_shape_enum.py

@@ -0,0 +1,15 @@
+# generated by datamodel-codegen:
+#   filename:  coordinates_shape_enum.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"

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

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/axis_enum.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class AxisEnum(Enum):
+    x = "x"
+    y = "y"
+    z = "z"

mat3ra/esse/models/core/reusable/coordinate_conditions/base.py

@@ -0,0 +1,21 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/base.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class CoordinateConditionSchema(BaseModel):
+    shape: CoordinateShapeEnum = Field(..., title="Coordinate Shape Enum")

mat3ra/esse/models/core/reusable/coordinate_conditions/box.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/box.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class BoxCoordinateConditionSchema(BaseModel):
+    shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
+    min_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    max_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")

mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py

@@ -0,0 +1,26 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/cylinder.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal, Optional
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class CylinderCoordinateConditionSchema(BaseModel):
+    shape: Literal["cylinder"] = Field(..., title="Coordinate Shape Enum")
+    center_coordinate: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="coordinate 3d schema")
+    radius: float
+    min_z: float
+    max_z: float

mat3ra/esse/models/core/reusable/coordinate_conditions/enum.py

@@ -0,0 +1,15 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/enum.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"

mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/plane.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class PlaneCoordinateConditionSchema(BaseModel):
+    shape: Literal["plane"] = Field(..., title="Coordinate Shape Enum")
+    plane_normal: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
+    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")

mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/sphere.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class SphereCoordinateConditionSchema(BaseModel):
+    shape: Literal["sphere"] = Field(..., title="Coordinate Shape Enum")
+    center_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    radius: float

mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/triangular_prism.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class TriangularPrismCoordinateConditionSchema(BaseModel):
+    shape: Literal["triangular_prism"] = Field(..., title="Coordinate Shape Enum")
+    position_on_surface_1: List[float] = Field(..., max_length=2, min_length=2, title="coordinate 2d schema")
+    position_on_surface_2: List[float] = Field(..., max_length=2, min_length=2, title="coordinate 2d schema")
+    position_on_surface_3: List[float] = Field(..., max_length=2, min_length=2, title="coordinate 2d schema")
+    min_z: float
+    max_z: float

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

@@ -20,11 +20,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units45(Enum):
+class Units72(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class EnergySchema(BaseModel):
     name: str
-    units: Union[Units, Units45]
+    units: Union[Units, Units72]
     value: float

mat3ra/esse/models/element.py

@@ -154,20 +154,20 @@ class AtomicRadius(BaseModel):
     value: float
 
 
-class Name87(Enum):
+class Name159(Enum):
     electronegativity = "electronegativity"
 
 
 class Electronegativity(BaseModel):
-    name: Optional[Name87] = None
+    name: Optional[Name159] = None
     value: float
 
 
-class Name88(Enum):
+class Name160(Enum):
     ionization_potential = "ionization_potential"
 
 
-class Units43(Enum):
+class Units70(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[Name160] = None
+    units: Optional[Units70] = None
     value: float
 
 

mat3ra/esse/models/material/__init__.py

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value27(Enum):
+class Value45(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value27]
+    value: Union[Value, Value45]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name109(Enum):
+class Name181(Enum):
     density = "density"
 
 
-class Units60(Enum):
+class Units87(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units60] = None
+    units: Optional[Units87] = None
     value: float
 
 
-class Units61(Enum):
+class Units88(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units61] = None
+    units: Optional[Units88] = None
     value: float
 
 
-class Name110(Enum):
+class Name182(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name111(Enum):
+class Name183(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name112(Enum):
+class Name184(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name113(Enum):
+class Name185(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name114(Enum):
+class Name186(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name115(Enum):
+class Name187(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name115
+    name: Name187
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

mat3ra/esse/models/material/reusable/coordinate_conditions/base.py

@@ -0,0 +1,21 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/coordinate_conditions/base.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class CoordinateConditionSchema(BaseModel):
+    shape: CoordinateShapeEnum = Field(..., title="Coordinate Shape Enum")

mat3ra/esse/models/material/reusable/coordinate_conditions/box.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/coordinate_conditions/box.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class BoxCoordinateConditionSchema(BaseModel):
+    shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
+    min_coordinate: List[float] = Field(..., max_length=3, min_length=3)
+    max_coordinate: List[float] = Field(..., max_length=3, min_length=3)

mat3ra/esse/models/material/reusable/coordinate_conditions/cylinder.py

@@ -0,0 +1,26 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/coordinate_conditions/cylinder.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal, Optional
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class CylinderCoordinateConditionSchema(BaseModel):
+    shape: Literal["cylinder"] = Field(..., title="Coordinate Shape Enum")
+    center_position: Optional[List[float]] = Field([0.5, 0.5], max_length=2, min_length=2)
+    radius: Optional[float] = 0.25
+    min_z: Optional[float] = 0
+    max_z: Optional[float] = 1

mat3ra/esse/models/material/reusable/coordinate_conditions/plane.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/coordinate_conditions/plane.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class PlaneCoordinateConditionSchema(BaseModel):
+    shape: Literal["plane"] = Field(..., title="Coordinate Shape Enum")
+    plane_normal: List[float] = Field(..., max_length=3, min_length=3)
+    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3)

mat3ra/esse/models/material/reusable/coordinate_conditions/sphere.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/coordinate_conditions/sphere.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal, Optional
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class SphereCoordinateConditionSchema(BaseModel):
+    shape: Literal["sphere"] = Field(..., title="Coordinate Shape Enum")
+    center_position: Optional[List[float]] = Field([0.5, 0.5], max_length=2, min_length=2)
+    radius: Optional[float] = 0.25

mat3ra/esse/models/material/reusable/coordinate_conditions/triangular_prism.py

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/coordinate_conditions/triangular_prism.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class TriangularPrismCoordinateConditionSchema(BaseModel):
+    shape: Literal["triangular_prism"] = Field(..., title="Coordinate Shape Enum")
+    position_on_surface_1: List[float] = Field(..., max_length=2, min_length=2)
+    position_on_surface_2: List[float] = Field(..., max_length=2, min_length=2)
+    position_on_surface_3: List[float] = Field(..., max_length=2, min_length=2)
+    min_z: float
+    max_z: float