mat3ra-esse 2025.7.15.post0__py3-none-any.whl → 2025.8.6.post0__py3-none-any.whl

mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py

@@ -10,10 +10,6 @@ from typing import Any, Dict, List, Literal, Optional, Union
 from pydantic import BaseModel, Field, RootModel, confloat, conint, constr
 
 
-class SupercellMatrix2DSchemaItem(RootModel[List[int]]):
-    root: List[int]
-
-
 class ChemicalElements(Enum):
     H = "H"
     He = "He"
@@ -269,13 +265,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value33(Enum):
+class Value147(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value33]
+    value: Union[Value, Value147]
     """
     All elements, including extra elements
     """
@@ -423,30 +419,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name133(Enum):
+class Name589(Enum):
     density = "density"
 
 
-class Units72(Enum):
+class Units243(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units72] = None
+    units: Optional[Units243] = None
     value: float
 
 
-class Units73(Enum):
+class Units244(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units73] = None
+    units: Optional[Units244] = None
     value: float
 
 
-class Name134(Enum):
+class Name590(Enum):
     symmetry = "symmetry"
 
 
@@ -466,7 +462,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name135(Enum):
+class Name591(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -479,7 +475,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name136(Enum):
+class Name592(Enum):
     p_norm = "p-norm"
 
 
@@ -492,7 +488,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name137(Enum):
+class Name593(Enum):
     inchi = "inchi"
 
 
@@ -501,7 +497,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name138(Enum):
+class Name594(Enum):
     inchi_key = "inchi_key"
 
 
@@ -580,7 +576,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name139(Enum):
+class Name595(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -593,7 +589,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name139
+    name: Name595
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -677,14 +673,14 @@ class AtomicLayersUniqueRepeatedSchema(BaseModel):
     """
     Number of repetitions of the unique atomic layers
     """
-    crystal: CrystalSchema = Field(..., title="Crystal Schema")
-    """
-    A crystal structure, referencing the base material schema
-    """
     miller_indices: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
     """
     Miller indices [h, k, l] defining crystallographic planes
     """
+    crystal: CrystalSchema = Field(..., title="Crystal Schema")
+    """
+    A crystal structure, referencing the base material schema
+    """
     use_conventional_cell: Optional[bool] = True
     """
     Use the conventional cell for the crystal structure
@@ -697,7 +693,7 @@ class AxisEnum(Enum):
     z = "z"
 
 
-class Value34(Enum):
+class Value148(Enum):
     H = "H"
     He = "He"
     Li = "Li"
@@ -818,13 +814,13 @@ class Value34(Enum):
     Og = "Og"
 
 
-class Value35(Enum):
+class Value149(Enum):
     X = "X"
     Vac = "Vac"
 
 
-class AtomicElementSchema13(BaseModel):
-    value: Union[Value34, Value35]
+class AtomicElementSchema70(BaseModel):
+    value: Union[Value148, Value149]
     """
     All elements, including extra elements
     """
@@ -834,8 +830,8 @@ class AtomicElementSchema13(BaseModel):
     """
 
 
-class BasisSchema11(BaseModel):
-    elements: List[AtomicElementSchema13] = Field(..., title="atomic elements schema")
+class BasisSchema68(BaseModel):
+    elements: List[AtomicElementSchema70] = Field(..., title="atomic elements schema")
     """
     atomic elements schema
     """
@@ -850,7 +846,7 @@ class BasisSchema11(BaseModel):
     """
 
 
-class LatticeVectorsSchema11(BaseModel):
+class LatticeVectorsSchema68(BaseModel):
     a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
     b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
     c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
@@ -861,12 +857,12 @@ class LatticeVectorsSchema11(BaseModel):
     units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
 
 
-class LatticeUnitsSchema12(BaseModel):
+class LatticeUnitsSchema69(BaseModel):
     length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
     angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
 
 
-class LatticeSchema11(BaseModel):
+class LatticeSchema68(BaseModel):
     a: float
     """
     length of the first lattice vector
@@ -891,56 +887,56 @@ class LatticeSchema11(BaseModel):
     """
     angle between first and third lattice vector
     """
-    vectors: Optional[LatticeVectorsSchema11] = Field(None, title="lattice vectors schema")
+    vectors: Optional[LatticeVectorsSchema68] = Field(None, title="lattice vectors schema")
     type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
-    units: Optional[LatticeUnitsSchema12] = Field(
-        default_factory=lambda: LatticeUnitsSchema12.model_validate({"length": "angstrom", "angle": "degree"}),
+    units: Optional[LatticeUnitsSchema69] = Field(
+        default_factory=lambda: LatticeUnitsSchema69.model_validate({"length": "angstrom", "angle": "degree"}),
         title="Lattice units schema",
     )
 
 
-class Name140(Enum):
+class Name596(Enum):
     volume = "volume"
 
 
-class Units74(Enum):
+class Units245(Enum):
     angstrom_3 = "angstrom^3"
 
 
-class VolumeSchema11(BaseModel):
+class VolumeSchema68(BaseModel):
     name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units74] = None
+    units: Optional[Units245] = None
     value: float
 
 
-class Name141(Enum):
+class Name597(Enum):
     density = "density"
 
 
-class Units75(Enum):
+class Units246(Enum):
     g_cm_3 = "g/cm^3"
 
 
-class DensitySchema12(BaseModel):
+class DensitySchema69(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units75] = None
+    units: Optional[Units246] = None
     value: float
 
 
-class Units76(Enum):
+class Units247(Enum):
     angstrom = "angstrom"
 
 
-class ScalarSchema13(BaseModel):
-    units: Optional[Units76] = None
+class ScalarSchema70(BaseModel):
+    units: Optional[Units247] = None
     value: float
 
 
-class Name142(Enum):
+class Name598(Enum):
     symmetry = "symmetry"
 
 
-class SymmetrySchema11(BaseModel):
+class SymmetrySchema68(BaseModel):
     pointGroupSymbol: Optional[str] = None
     """
     point group symbol in Schoenflies notation
@@ -949,18 +945,18 @@ class SymmetrySchema11(BaseModel):
     """
     space group symbol in Hermann–Mauguin notation
     """
-    tolerance: Optional[ScalarSchema13] = Field(None, title="scalar schema")
+    tolerance: Optional[ScalarSchema70] = Field(None, title="scalar schema")
     """
     tolerance used for symmetry calculation
     """
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name143(Enum):
+class Name599(Enum):
     elemental_ratio = "elemental_ratio"
 
 
-class ElementalRatio12(BaseModel):
+class ElementalRatio69(BaseModel):
     name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
     value: confloat(ge=0.0, le=1.0)
     element: Optional[str] = None
@@ -969,11 +965,11 @@ class ElementalRatio12(BaseModel):
     """
 
 
-class Name144(Enum):
+class Name600(Enum):
     p_norm = "p-norm"
 
 
-class PNorm12(BaseModel):
+class PNorm69(BaseModel):
     name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
     degree: Optional[int] = None
     """
@@ -982,56 +978,56 @@ class PNorm12(BaseModel):
     value: float
 
 
-class Name145(Enum):
+class Name601(Enum):
     inchi = "inchi"
 
 
-class InChIRepresentationSchema12(BaseModel):
+class InChIRepresentationSchema69(BaseModel):
     name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
     value: str
 
 
-class Name146(Enum):
+class Name602(Enum):
     inchi_key = "inchi_key"
 
 
-class InChIKeyRepresentationSchema12(BaseModel):
+class InChIKeyRepresentationSchema69(BaseModel):
     name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
     value: str
 
 
-class DerivedPropertiesSchema12(
+class DerivedPropertiesSchema69(
     RootModel[
         Union[
-            VolumeSchema11,
-            DensitySchema12,
-            SymmetrySchema11,
-            ElementalRatio12,
-            PNorm12,
-            InChIRepresentationSchema12,
-            InChIKeyRepresentationSchema12,
+            VolumeSchema68,
+            DensitySchema69,
+            SymmetrySchema68,
+            ElementalRatio69,
+            PNorm69,
+            InChIRepresentationSchema69,
+            InChIKeyRepresentationSchema69,
         ]
     ]
 ):
     root: Union[
-        VolumeSchema11,
-        DensitySchema12,
-        SymmetrySchema11,
-        ElementalRatio12,
-        PNorm12,
-        InChIRepresentationSchema12,
-        InChIKeyRepresentationSchema12,
+        VolumeSchema68,
+        DensitySchema69,
+        SymmetrySchema68,
+        ElementalRatio69,
+        PNorm69,
+        InChIRepresentationSchema69,
+        InChIKeyRepresentationSchema69,
     ] = Field(..., discriminator="name")
 
 
-class Name147(Enum):
+class Name603(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
 
 
-class MaterialConsistencyCheckSchema11(BaseModel):
-    name: Name147
+class MaterialConsistencyCheckSchema68(BaseModel):
+    name: Name603
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -1049,7 +1045,7 @@ class MaterialConsistencyCheckSchema11(BaseModel):
     """
 
 
-class CrystalSchema8(BaseModel):
+class CrystalSchema63(BaseModel):
     formula: Optional[str] = None
     """
     reduced chemical formula
@@ -1058,9 +1054,9 @@ class CrystalSchema8(BaseModel):
     """
     chemical formula based on the number of atoms of each element in the supercell
     """
-    basis: BasisSchema11 = Field(..., title="basis schema")
-    lattice: LatticeSchema11 = Field(..., title="lattice schema")
-    derivedProperties: Optional[List[DerivedPropertiesSchema12]] = Field(None, title="derived properties schema")
+    basis: BasisSchema68 = Field(..., title="basis schema")
+    lattice: LatticeSchema68 = Field(..., title="lattice schema")
+    derivedProperties: Optional[List[DerivedPropertiesSchema69]] = Field(None, title="derived properties schema")
     external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
     """
     information about a database source
@@ -1081,7 +1077,7 @@ class CrystalSchema8(BaseModel):
     """
     Whether to work in the finite molecular picture (usually with atomic orbital basis)
     """
-    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema11]] = None
+    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema68]] = None
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -1115,29 +1111,29 @@ class VacuumConfigurationSchema(BaseModel):
     """
     Size of the vacuum slab in angstroms
     """
-    crystal: CrystalSchema8 = Field(..., title="Crystal Schema")
+    crystal: CrystalSchema63 = Field(..., title="Crystal Schema")
     """
     A crystal structure, referencing the base material schema
     """
 
 
-class SlabConfigurationSchema(BaseModel):
-    xy_supercell_matrix: 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",
-    )
+class ObjectWithId(BaseModel):
+    value: Optional[confloat(ge=0.0)] = None
+    id: int
     """
-    Supercell matrix for xy plane transformations
+    integer id of this entry
     """
+
+
+class SlabConfigurationSchema(BaseModel):
     stack_components: List[Union[AtomicLayersUniqueRepeatedSchema, VacuumConfigurationSchema]] = Field(
-        ..., min_length=2
+        ..., max_length=2, min_length=2
     )
+    direction: Optional[AxisEnum] = Field("z", title="Axis Enum")
     """
-    Components of the slab unit cell: repeated unique atomic layers and vacuum
+    Enum for axis types
     """
-    direction: AxisEnum = Field(..., title="Axis Enum")
+    gaps: Optional[List[ObjectWithId]] = None
     """
-    Enum for axis types
+    Gap distances between stack components as an array of objects with id and value
     """