mat3ra-esse 2025.8.20.post0__py3-none-any.whl → 2025.10.8.post0__py3-none-any.whl

mat3ra/esse/models/core/abstract/_2d_data.py

@@ -10,8 +10,8 @@ from pydantic import BaseModel, Field
 
 
 class Field2DimensionDataSchema(BaseModel):
-    xDataArray: List
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/core/abstract/_2d_plot.py

@@ -23,12 +23,8 @@ class AxisSchema(BaseModel):
 class Field2DimensionPlotSchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
     yAxis: AxisSchema = Field(..., title="axis schema")
-    legend: Optional[List] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/core/primitive/_1d_data_series.py

@@ -4,10 +4,10 @@
 
 from __future__ import annotations
 
-from typing import List, Union
+from typing import List
 
 from pydantic import Field, RootModel
 
 
-class Field1DimensionDataSeriesSchema(RootModel[List[List[Union[float, str]]]]):
-    root: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+class Field1DimensionDataSeriesSchema(RootModel[List[List[float]]]):
+    root: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/core/primitive/axis_3d_names_enum.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  core/primitive/axis_3d_names_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/reference/__init__.py

@@ -42,7 +42,7 @@ class InfoForCharacteristicObtainedByExabyteCalculation(BaseModel):
     owner: EntityReferenceSchema = Field(..., title="entity reference schema")
 
 
-class Type59(Enum):
+class Type73(Enum):
     experiment = "experiment"
 
 
@@ -83,7 +83,7 @@ class LocationSchema(BaseModel):
     """
 
 
-class Type60(Enum):
+class Type74(Enum):
     literature = "literature"
 
 
@@ -93,7 +93,7 @@ class PagesSchema(BaseModel):
 
 
 class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type60] = None
+    type: Optional[Type74] = None
     doi: Optional[str] = None
     """
     Digital Object Identifier of the reference.
@@ -153,7 +153,7 @@ class LiteratureReferenceSchema(BaseModel):
 
 
 class InfoForCharacteristicObtainedByExperiment(BaseModel):
-    type: Optional[Type59] = None
+    type: Optional[Type73] = None
     authors: List[ExperimentAuthorSchema]
     """
     experiment authors
@@ -182,8 +182,8 @@ class InfoForCharacteristicObtainedByExperiment(BaseModel):
     """
 
 
-class LiteratureReferenceSchema15(BaseModel):
-    type: Optional[Type60] = None
+class LiteratureReferenceSchema12(BaseModel):
+    type: Optional[Type74] = None
     doi: Optional[str] = None
     """
     Digital Object Identifier of the reference.
@@ -247,14 +247,14 @@ class ESSE(
         Union[
             InfoForCharacteristicObtainedByExabyteCalculation,
             InfoForCharacteristicObtainedByExperiment,
-            LiteratureReferenceSchema15,
+            LiteratureReferenceSchema12,
         ]
     ]
 ):
     root: Union[
         InfoForCharacteristicObtainedByExabyteCalculation,
         InfoForCharacteristicObtainedByExperiment,
-        LiteratureReferenceSchema15,
+        LiteratureReferenceSchema12,
     ] = Field(
         ..., title="reference schema (using `anyOf` instead of `oneOf` below b/c current reference schemas overlap)"
     )

mat3ra/esse/models/core/reference/exabyte.py

@@ -4,21 +4,15 @@
 
 from __future__ import annotations
 
-from typing import Optional
-
 from pydantic import BaseModel
 
 
 class ESSE(BaseModel):
-    materialId: Optional[str] = None
-    """
-    Material's identity. Used for protoProperties.
-    """
-    jobId: Optional[str] = None
+    jobId: str
     """
     Job's identity
     """
-    unitId: Optional[str] = None
+    unitId: str
     """
     Id of the unit that extracted the result
     """

mat3ra/esse/models/core/reference/experiment/__init__.py

@@ -51,7 +51,7 @@ class LocationSchema(BaseModel):
     """
 
 
-class Type17(Enum):
+class Type16(Enum):
     literature = "literature"
 
 
@@ -61,7 +61,7 @@ class PagesSchema(BaseModel):
 
 
 class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type17] = None
+    type: Optional[Type16] = None
     doi: Optional[str] = None
     """
     Digital Object Identifier of the reference.

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

@@ -1,80 +1,3 @@
 # generated by datamodel-codegen:
-#   filename:  core/reusable/coordinate_conditions.json
+#   filename:  schema
 #   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Literal, Union
-
-from pydantic import BaseModel, Field, RootModel, confloat
-
-
-class CoordinateShapeEnum(Enum):
-    cylinder = "cylinder"
-    sphere = "sphere"
-    box = "box"
-    triangular_prism = "triangular_prism"
-    plane = "plane"
-
-
-class BoxCoordinateConditionSchema(BaseModel):
-    shape: Literal["box"] = Field("box", 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")
-
-
-class SphereCoordinateConditionSchema(BaseModel):
-    shape: Literal["sphere"] = Field("sphere", title="Coordinate Shape Enum")
-    radius: confloat(ge=0.0)
-
-
-class CylinderCoordinateConditionSchema(BaseModel):
-    shape: Literal["cylinder"] = Field("cylinder", title="Coordinate Shape Enum")
-    radius: confloat(ge=0.0)
-    min_z: float
-    max_z: float
-
-
-class TriangularPrismCoordinateConditionSchema(BaseModel):
-    shape: Literal["triangular_prism"] = Field("triangular_prism", title="Coordinate Shape Enum")
-    position_on_surface_1: List[float] = Field(
-        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
-    )
-    position_on_surface_2: List[float] = Field(
-        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
-    )
-    position_on_surface_3: List[float] = Field(
-        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
-    )
-    min_z: float
-    max_z: float
-
-
-class PlaneCoordinateConditionSchema(BaseModel):
-    shape: Literal["plane"] = Field("plane", title="Coordinate Shape Enum")
-    plane_normal: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
-    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
-
-
-class ESSE(
-    RootModel[
-        Union[
-            BoxCoordinateConditionSchema,
-            SphereCoordinateConditionSchema,
-            CylinderCoordinateConditionSchema,
-            TriangularPrismCoordinateConditionSchema,
-            PlaneCoordinateConditionSchema,
-        ]
-    ]
-):
-    root: Union[
-        BoxCoordinateConditionSchema,
-        SphereCoordinateConditionSchema,
-        CylinderCoordinateConditionSchema,
-        TriangularPrismCoordinateConditionSchema,
-        PlaneCoordinateConditionSchema,
-    ] = Field(..., title="Coordinate Conditions Schema")
-    """
-    Combined schema for all coordinate condition types
-    """

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

@@ -0,0 +1,80 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/index.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal, Union
+
+from pydantic import BaseModel, Field, RootModel, confloat
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class BoxCoordinateConditionSchema(BaseModel):
+    shape: Literal["box"] = Field("box", 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")
+
+
+class SphereCoordinateConditionSchema(BaseModel):
+    shape: Literal["sphere"] = Field("sphere", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+
+
+class CylinderCoordinateConditionSchema(BaseModel):
+    shape: Literal["cylinder"] = Field("cylinder", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+    min_z: float
+    max_z: float
+
+
+class TriangularPrismCoordinateConditionSchema(BaseModel):
+    shape: Literal["triangular_prism"] = Field("triangular_prism", title="Coordinate Shape Enum")
+    position_on_surface_1: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_2: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_3: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    min_z: float
+    max_z: float
+
+
+class PlaneCoordinateConditionSchema(BaseModel):
+    shape: Literal["plane"] = Field("plane", title="Coordinate Shape Enum")
+    plane_normal: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+
+
+class ESSE(
+    RootModel[
+        Union[
+            BoxCoordinateConditionSchema,
+            SphereCoordinateConditionSchema,
+            CylinderCoordinateConditionSchema,
+            TriangularPrismCoordinateConditionSchema,
+            PlaneCoordinateConditionSchema,
+        ]
+    ]
+):
+    root: Union[
+        BoxCoordinateConditionSchema,
+        SphereCoordinateConditionSchema,
+        CylinderCoordinateConditionSchema,
+        TriangularPrismCoordinateConditionSchema,
+        PlaneCoordinateConditionSchema,
+    ] = Field(..., title="Coordinate Conditions Schema")
+    """
+    Combined schema for all coordinate condition types
+    """

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

@@ -0,0 +1,48 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/hubbard_parameters.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, constr
+
+
+class Units(Enum):
+    eV = "eV"
+
+
+class AtomicDataPerOrbitalPairNumeric(BaseModel):
+    id: int
+    """
+    Site number or index in the lattice
+    """
+    id2: int
+    """
+    Site number or index in the lattice of second site
+    """
+    atomicSpecies: constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")
+    """
+    Example: Co1, Mn
+    """
+    atomicSpecies2: constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")
+    """
+    Example: Co2, O
+    """
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalName2: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    distance: Optional[float] = None
+    """
+    Distance between two sites in Bohr.
+    """
+    value: float
+    """
+    Value related to a specific property, e.g., Hubbard U, V etc.
+    """
+
+
+class HubbardParametersReusableSchema(BaseModel):
+    units: Units
+    values: List[AtomicDataPerOrbitalPairNumeric]

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

@@ -0,0 +1,16 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/kpoint.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import Field, RootModel
+
+
+class KpointSchema(RootModel[List[float]]):
+    root: List[float] = Field(..., max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """

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

@@ -0,0 +1,14 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/repetition.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from pydantic import BaseModel
+
+
+class RepetitionPropertySchema(BaseModel):
+    repetition: float
+    """
+    Repetition number for the property
+    """

mat3ra/esse/models/definitions/material.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  definitions/material.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Any
+
+from pydantic import Field, RootModel
+
+
+class MaterialsDefinitions(RootModel[Any]):
+    root: Any = Field(..., title="Materials Definitions")

mat3ra/esse/models/element.py

@@ -149,21 +149,21 @@ class Units(Enum):
 
 
 class AtomicRadius(BaseModel):
-    name: Optional[Name] = None
+    name: Name
     units: Optional[Units] = None
     value: float
 
 
-class Name463(Enum):
+class Name464(Enum):
     electronegativity = "electronegativity"
 
 
 class Electronegativity(BaseModel):
-    name: Optional[Name463] = None
+    name: Name464
     value: float
 
 
-class Name464(Enum):
+class Name465(Enum):
     ionization_potential = "ionization_potential"
 
 
@@ -177,15 +177,17 @@ class Units184(Enum):
     eV_atom = "eV/atom"
 
 
-class IonizationPotential(BaseModel):
-    name: Optional[Name464] = None
-    units: Optional[Units184] = None
+class IonizationPotentialElementalPropertySchema(BaseModel):
+    name: Name465
+    units: Units184
     value: float
 
 
 class ElementSchema(BaseModel):
     symbol: Optional[Symbol] = None
-    properties: Optional[List[Union[AtomicRadius, Electronegativity, IonizationPotential]]] = None
+    properties: Optional[List[Union[AtomicRadius, Electronegativity, IonizationPotentialElementalPropertySchema]]] = (
+        None
+    )
     """
     list of elemental properties
     """