mat3ra-esse 2025.5.17.post1__py3-none-any.whl → 2025.6.5.post0__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 Value39(BaseModel):
+class Value27(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1693,7 +1693,7 @@ class AtomicPositionsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption] = "alat"
-    values: Optional[List[Value39]] = None
+    values: Optional[List[Value27]] = None
 
 
 class CardOption5(Enum):
@@ -1707,7 +1707,7 @@ class CardOption5(Enum):
     crystal_c = "crystal_c"
 
 
-class Value40(BaseModel):
+class Value28(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1756,7 +1756,7 @@ class KPointsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption5] = None
-    values: Optional[Union[List[Value40], Values]] = None
+    values: Optional[Union[List[Value28], Values]] = None
 
 
 class CardOption6(Enum):
@@ -1853,7 +1853,7 @@ class ParamType(Enum):
     E3 = "E3"
 
 
-class Value41(BaseModel):
+class Value29(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[Value41], List[Union[Values11, Values12, Values13]]]
+        Union[List[Union[Values9, Values10]], List[Value29], List[Union[Values11, Values12, Values13]]]
     ] = None
 
 

mat3ra/esse/models/apse/materials/builders/slab/pymatgen/parameters.py

@@ -10,17 +10,17 @@ from pydantic import BaseModel, confloat, conint
 
 
 class PymatgenSlabGeneratorParametersSchema(BaseModel):
-    min_vacuum_size: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1
+    min_vacuum_size: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 0
     """
     Minimum size of the vacuum in layers or angstroms
     """
     in_unit_planes: Optional[bool] = True
     """
-    Whether to cleave in unit planes
+    Whether to use unit planes for the vacuum and slab size
     """
     reorient_lattice: Optional[bool] = True
     """
-    Whether to reorient the lattice
+    Whether to reorient the lattice to have c vector along the z-axis
     """
     symmetrize: Optional[bool] = True
     """

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/primitive/array_of_3_integers.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  core/primitive/array_of_3_integers.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import Field, RootModel
+
+
+class ArrayOf3IntegerElementsSchema(RootModel[List[int]]):
+    root: List[int] = Field(..., max_length=3, min_length=3, title="array of 3 integer elements schema")

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/__init__.py

@@ -0,0 +1,31 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field, RootModel
+
+
+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")
+
+
+class ESSE(RootModel[BoxCoordinateConditionSchema]):
+    root: BoxCoordinateConditionSchema = Field(..., title="Coordinate Conditions Schema")
+    """
+    Combined schema for all coordinate condition types
+    """

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 Units60(Enum):
+class Units36(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class EnergySchema(BaseModel):
     name: str
-    units: Union[Units, Units60]
+    units: Union[Units, Units36]
     value: float

mat3ra/esse/models/element.py

@@ -154,20 +154,20 @@ class AtomicRadius(BaseModel):
     value: float
 
 
-class Name127(Enum):
+class Name63(Enum):
     electronegativity = "electronegativity"
 
 
 class Electronegativity(BaseModel):
-    name: Optional[Name127] = None
+    name: Optional[Name63] = None
     value: float
 
 
-class Name128(Enum):
+class Name64(Enum):
     ionization_potential = "ionization_potential"
 
 
-class Units58(Enum):
+class Units34(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -178,8 +178,8 @@ class Units58(Enum):
 
 
 class IonizationPotential(BaseModel):
-    name: Optional[Name128] = None
-    units: Optional[Units58] = None
+    name: Optional[Name64] = None
+    units: Optional[Units34] = None
     value: float
 
 

mat3ra/esse/models/material/__init__.py

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value37(Enum):
+class Value23(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value37]
+    value: Union[Value, Value23]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name149(Enum):
+class Name93(Enum):
     density = "density"
 
 
-class Units75(Enum):
+class Units54(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units75] = None
+    units: Optional[Units54] = None
     value: float
 
 
-class Units76(Enum):
+class Units55(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units76] = None
+    units: Optional[Units55] = None
     value: float
 
 
-class Name150(Enum):
+class Name94(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name151(Enum):
+class Name95(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name152(Enum):
+class Name96(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name153(Enum):
+class Name97(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name154(Enum):
+class Name98(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name155(Enum):
+class Name99(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name155
+    name: Name99
     """
     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