mat3ra-esse 2025.4.22.post0__py3-none-any.whl → 2025.5.16.post0__py3-none-any.whl

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

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

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

@@ -0,0 +1,28 @@
+# generated by datamodel-codegen:
+#   filename:  apse/materials/builders/slab/pymatgen/parameters.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Optional, Union
+
+from pydantic import BaseModel, confloat, conint
+
+
+class PymatgenSlabGeneratorParametersSchema(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/core/abstract/coordinate_2d.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  core/abstract/coordinate_2d.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import Field, RootModel
+
+
+class Coordinate2dSchema(RootModel[List[float]]):
+    root: List[float] = Field(..., max_length=2, min_length=2, title="coordinate 2d schema")

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

@@ -20,11 +20,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units21(Enum):
+class Units24(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class EnergySchema(BaseModel):
     name: str
-    units: Union[Units, Units21]
+    units: Union[Units, Units24]
     value: float

mat3ra/esse/models/element.py

@@ -33,20 +33,20 @@ class AtomicRadius(BaseModel):
     value: float
 
 
-class Name23(Enum):
+class Name31(Enum):
     electronegativity = "electronegativity"
 
 
 class Electronegativity(BaseModel):
-    name: Optional[Name23] = None
+    name: Optional[Name31] = None
     value: float
 
 
-class Name24(Enum):
+class Name32(Enum):
     ionization_potential = "ionization_potential"
 
 
-class Units19(Enum):
+class Units22(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -57,8 +57,8 @@ class Units19(Enum):
 
 
 class IonizationPotential(BaseModel):
-    name: Optional[Name24] = None
-    units: Optional[Units19] = None
+    name: Optional[Name32] = None
+    units: Optional[Units22] = None
     value: float
 
 

mat3ra/esse/models/material/__init__.py

@@ -159,30 +159,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name45(Enum):
+class Name53(Enum):
     density = "density"
 
 
-class Units36(Enum):
+class Units39(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units36] = None
+    units: Optional[Units39] = None
     value: float
 
 
-class Units37(Enum):
+class Units40(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units37] = None
+    units: Optional[Units40] = None
     value: float
 
 
-class Name46(Enum):
+class Name54(Enum):
     symmetry = "symmetry"
 
 
@@ -202,7 +202,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name47(Enum):
+class Name55(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -215,7 +215,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name48(Enum):
+class Name56(Enum):
     p_norm = "p-norm"
 
 
@@ -228,7 +228,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name49(Enum):
+class Name57(Enum):
     inchi = "inchi"
 
 
@@ -237,7 +237,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name50(Enum):
+class Name58(Enum):
     inchi_key = "inchi_key"
 
 
@@ -316,7 +316,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name51(Enum):
+class Name59(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -329,7 +329,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name51
+    name: Name59
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

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

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

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

@@ -0,0 +1,16 @@
+# 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

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

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

@@ -0,0 +1,28 @@
+# 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

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  material/builders/single_material/two_dimensional/slab/selector_parameters.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, Field
+
+
+class TerminationSchema(BaseModel):
+    chemical_elements: str = Field(..., title="Chemical Elements")
+    """
+    Chemical elements at the termination
+    """
+    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

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

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

@@ -0,0 +1,25 @@
+# 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

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

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

@@ -0,0 +1,13 @@
+# 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

@@ -0,0 +1,16 @@
+# 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

@@ -0,0 +1,16 @@
+# 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
+    """

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

@@ -0,0 +1,18 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/slab/termination.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from pydantic import BaseModel, Field
+
+
+class TerminationSchema(BaseModel):
+    chemical_elements: str = Field(..., title="Chemical Elements")
+    """
+    Chemical elements at the termination
+    """
+    space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
+    """
+    Space group symmetry designation for the termination
+    """

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

@@ -0,0 +1,16 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/slab/vacuum.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import Field, RootModel, confloat
+
+
+class VacuumSchema(RootModel[Optional[confloat(ge=0.0)]]):
+    root: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema")
+    """
+    Vacuum thickness in Angstroms
+    """

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

@@ -0,0 +1,25 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/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_matrix_3d.py

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/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/single_material/two_dimensional/slab/__init__.py

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