mat3ra-esse 2025.6.14.post0__py3-none-any.whl → 2025.6.30.post0__py3-none-any.whl

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

@@ -1,24 +0,0 @@
-# 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

@@ -1,27 +0,0 @@
-# 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_accuracy_levels/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.25.5

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

@@ -1,31 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  core/reusable/energy_accuracy_levels.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-
-from pydantic import BaseModel
-
-
-class AccuracyLevel(Enum):
-    standard = "standard"
-    low = "low"
-    high = "high"
-
-
-class Unit(Enum):
-    Ry = "Ry"
-
-
-class ReusableSchemaForAccuracyLevelsWithValueAndEnergyUnit(BaseModel):
-    accuracy_level: AccuracyLevel
-    """
-    Parameter value suitable for a specific accuracy level.
-    """
-    unit: Unit
-    """
-    Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
-    """
-    value: float

mat3ra/esse/models/enums/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

mat3ra/esse/models/enums/chemical_elements.py

@@ -1,13 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  enums/chemical_elements.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import Any
-
-from pydantic import Field, RootModel
-
-
-class ChemicalElementSymbols(RootModel[Any]):
-    root: Any = Field(..., title="Chemical Element Symbols")

mat3ra/esse/models/material/builders/base/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

mat3ra/esse/models/material/builders/base/selector_parameters.py

@@ -1,16 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/builders/base/selector_parameters.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import Optional
-
-from pydantic import BaseModel, conint
-
-
-class BaseSelectorParametersSchema(BaseModel):
-    default_index: Optional[conint(ge=0)] = 0
-    """
-    Default index for the selector
-    """

mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/builder_parameters.py

@@ -1,28 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/builders/single_material/two_dimensional/slab/builder_parameters.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import Optional, Union
-
-from pydantic import BaseModel, confloat, conint
-
-
-class SlabBuilderParametersSchema(BaseModel):
-    min_vacuum_size: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1
-    """
-    Minimum size of the vacuum in layers or angstroms
-    """
-    in_unit_planes: Optional[bool] = True
-    """
-    Whether to cleave in unit planes
-    """
-    reorient_lattice: Optional[bool] = True
-    """
-    Whether to reorient the lattice
-    """
-    symmetrize: Optional[bool] = True
-    """
-    Whether to symmetrize the slab
-    """

mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py

@@ -1,151 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/builders/single_material/two_dimensional/slab/selector_parameters.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional, Union
-
-from pydantic import BaseModel, Field, constr
-
-
-class ChemicalElements(Enum):
-    H = "H"
-    He = "He"
-    Li = "Li"
-    Be = "Be"
-    B = "B"
-    C = "C"
-    N = "N"
-    O = "O"
-    F = "F"
-    Ne = "Ne"
-    Na = "Na"
-    Mg = "Mg"
-    Al = "Al"
-    Si = "Si"
-    P = "P"
-    S = "S"
-    Cl = "Cl"
-    Ar = "Ar"
-    K = "K"
-    Ca = "Ca"
-    Sc = "Sc"
-    Ti = "Ti"
-    V = "V"
-    Cr = "Cr"
-    Mn = "Mn"
-    Fe = "Fe"
-    Co = "Co"
-    Ni = "Ni"
-    Cu = "Cu"
-    Zn = "Zn"
-    Ga = "Ga"
-    Ge = "Ge"
-    As = "As"
-    Se = "Se"
-    Br = "Br"
-    Kr = "Kr"
-    Rb = "Rb"
-    Sr = "Sr"
-    Y = "Y"
-    Zr = "Zr"
-    Nb = "Nb"
-    Mo = "Mo"
-    Tc = "Tc"
-    Ru = "Ru"
-    Rh = "Rh"
-    Pd = "Pd"
-    Ag = "Ag"
-    Cd = "Cd"
-    In = "In"
-    Sn = "Sn"
-    Sb = "Sb"
-    Te = "Te"
-    I = "I"
-    Xe = "Xe"
-    Cs = "Cs"
-    Ba = "Ba"
-    La = "La"
-    Ce = "Ce"
-    Pr = "Pr"
-    Nd = "Nd"
-    Pm = "Pm"
-    Sm = "Sm"
-    Eu = "Eu"
-    Gd = "Gd"
-    Tb = "Tb"
-    Dy = "Dy"
-    Ho = "Ho"
-    Er = "Er"
-    Tm = "Tm"
-    Yb = "Yb"
-    Lu = "Lu"
-    Hf = "Hf"
-    Ta = "Ta"
-    W = "W"
-    Re = "Re"
-    Os = "Os"
-    Ir = "Ir"
-    Pt = "Pt"
-    Au = "Au"
-    Hg = "Hg"
-    Tl = "Tl"
-    Pb = "Pb"
-    Bi = "Bi"
-    Po = "Po"
-    At = "At"
-    Rn = "Rn"
-    Fr = "Fr"
-    Ra = "Ra"
-    Ac = "Ac"
-    Th = "Th"
-    Pa = "Pa"
-    U = "U"
-    Np = "Np"
-    Pu = "Pu"
-    Am = "Am"
-    Cm = "Cm"
-    Bk = "Bk"
-    Cf = "Cf"
-    Es = "Es"
-    Fm = "Fm"
-    Md = "Md"
-    No = "No"
-    Lr = "Lr"
-    Rf = "Rf"
-    Db = "Db"
-    Sg = "Sg"
-    Bh = "Bh"
-    Hs = "Hs"
-    Mt = "Mt"
-    Ds = "Ds"
-    Rg = "Rg"
-    Cn = "Cn"
-    Nh = "Nh"
-    Fl = "Fl"
-    Mc = "Mc"
-    Lv = "Lv"
-    Ts = "Ts"
-    Og = "Og"
-
-
-class TerminationSchema(BaseModel):
-    chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
-        ..., title="Chemical Elements"
-    )
-    """
-    Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
-    """
-    space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
-    """
-    Space group symmetry designation for the termination
-    """
-
-
-class SlabSelectorParametersSchema(BaseModel):
-    termination: Optional[TerminationSchema] = Field(None, title="Termination Schema")
-    """
-    Defines a specific termination of a slab
-    """

mat3ra/esse/models/material/reusable/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

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

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

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

@@ -1,21 +0,0 @@
-# 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

@@ -1,24 +0,0 @@
-# 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

@@ -1,26 +0,0 @@
-# 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

@@ -1,24 +0,0 @@
-# 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

@@ -1,24 +0,0 @@
-# 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

@@ -1,27 +0,0 @@
-# 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

mat3ra/esse/models/material/reusable/repetitions.py

@@ -1,25 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/reusable/repetitions.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import List, Optional
-
-from pydantic import Field, RootModel, conint
-
-
-class CrystalRepetitionsSchemaItem(RootModel[conint(ge=1)]):
-    root: conint(ge=1)
-
-
-class CrystalRepetitionsSchema(RootModel[Optional[List[CrystalRepetitionsSchemaItem]]]):
-    root: Optional[List[CrystalRepetitionsSchemaItem]] = Field(
-        default_factory=lambda: [CrystalRepetitionsSchemaItem.model_validate(v) for v in [1, 1, 1]],
-        max_length=3,
-        min_length=3,
-        title="Crystal Repetitions Schema",
-    )
-    """
-    Number of unit cells to repeat in each direction for a crystal structure.
-    """

mat3ra/esse/models/material/reusable/slab/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

mat3ra/esse/models/material/reusable/slab/enums/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

mat3ra/esse/models/material/reusable/slab/enums/exposed_face.py

@@ -1,13 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/reusable/slab/enums/exposed_face.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-
-
-class SlabExposedFaceEnum(Enum):
-    top = "top"
-    bottom = "bottom"
-    both = "both"

mat3ra/esse/models/material/reusable/slab/enums.py

@@ -1,13 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/reusable/slab/enums.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-
-
-class SurfaceTypesEnum(Enum):
-    top = "top"
-    bottom = "bottom"
-    both = "both"

mat3ra/esse/models/material/reusable/slab/miller_indices.py

@@ -1,16 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/reusable/slab/miller_indices.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import List, Optional
-
-from pydantic import Field, RootModel
-
-
-class MillerIndicesSchema(RootModel[Optional[List[int]]]):
-    root: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
-    """
-    Miller indices for crystallographic plane designation
-    """

mat3ra/esse/models/material/reusable/slab/number_of_layers.py

@@ -1,16 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/reusable/slab/number_of_layers.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import Optional
-
-from pydantic import Field, RootModel, conint
-
-
-class NumberOfLayersSchema(RootModel[Optional[conint(ge=1)]]):
-    root: Optional[conint(ge=1)] = Field(1, title="Number of Layers Schema")
-    """
-    Number of atomic layers in a structural component
-    """