mat3ra-esse 2025.4.15.post0__py3-none-any.whl → 2025.4.22.post0__py3-none-any.whl

mat3ra/esse/models/properties_directory/scalar/surface_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units55(Enum):
+class Units49(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units55]
+    units: Union[Units, Units49]
     value: float

mat3ra/esse/models/properties_directory/scalar/total_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units58(Enum):
+class Units52(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units58]
+    units: Union[Units, Units52]
     value: float

mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units62(Enum):
+class Units56(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units62]
+    units: Union[Units, Units56]
     value: float

mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units67(Enum):
+class Units61(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units67]
+    units: Union[Units, Units61]
     value: float

mat3ra/esse/models/properties_directory/structural/atomic_forces.py

@@ -5,7 +5,7 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional, Union
+from typing import List, Optional
 
 from pydantic import BaseModel, Field
 
@@ -14,9 +14,12 @@ class Name(Enum):
     atomic_forces = "atomic_forces"
 
 
-class AtomicVectorsSchemaItem(BaseModel):
-    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
-    id: Optional[int] = None
+class AtomicVectorSchema(BaseModel):
+    value: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
+    """
+    value of this entry
+    """
+    id: int
     """
     integer id of this entry
     """
@@ -33,8 +36,5 @@ class Units(Enum):
 
 class AtomicForces(BaseModel):
     name: Optional[Name] = None
-    values: Optional[List[AtomicVectorsSchemaItem]] = Field(None, title="atomic vectors schema")
-    """
-    array of objects containing integer id each
-    """
+    values: Optional[List[AtomicVectorSchema]] = Field(None, title="atomic vectors schema")
     units: Optional[Units] = None

mat3ra/esse/models/properties_directory/structural/basis/__init__.py

@@ -10,33 +10,55 @@ from typing import List, Optional, Union
 from pydantic import BaseModel, Field, conint
 
 
-class AtomicElements(BaseModel):
-    id: float
+class AtomicElementSchema(BaseModel):
     value: str
-    occurrence: Optional[float] = None
     """
-    Occurrence is for fractional occupations
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
     """
-    oxidationState: Optional[float] = None
 
 
-class AtomicCoordinate(BaseModel):
-    id: Optional[float] = None
-    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
+class AtomicCoordinateSchema(BaseModel):
+    value: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
 
 
-class Units(Enum):
+class BasisUnitsEnum(Enum):
     crystal = "crystal"
     cartesian = "cartesian"
 
 
-class AtomicLabel(BaseModel):
-    id: Optional[float] = None
-    value: Optional[conint(ge=1, le=9)] = Field(None, title="integer positive single digit")
+class AtomicLabelSchema(BaseModel):
+    value: Union[Union[int, str, float], conint(ge=1, le=9)]
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
 
 
 class BasisSchema(BaseModel):
-    elements: List[AtomicElements]
-    coordinates: List[AtomicCoordinate]
-    units: Optional[Units] = "crystal"
-    labels: Optional[List[AtomicLabel]] = []
+    elements: List[AtomicElementSchema] = Field(..., title="atomic elements schema")
+    """
+    atomic elements schema
+    """
+    coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
+    """
+    atomic coordinates schema
+    """
+    units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
+    labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
+    """
+    atomic labels schema
+    """

mat3ra/esse/models/properties_directory/structural/basis/atomic_constraint.py

@@ -0,0 +1,20 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/atomic_constraint.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import BaseModel, Field
+
+
+class AtomicConstraintSchema(BaseModel):
+    value: List[bool] = Field(..., title="vector boolean 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """

mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py

@@ -4,27 +4,24 @@
 
 from __future__ import annotations
 
-from enum import Enum
-from typing import List, Optional, Union
+from typing import List
 
-from pydantic import BaseModel, Field
+from pydantic import BaseModel, Field, RootModel
 
 
-class Name(Enum):
-    atomic_constraints = "atomic_constraints"
-
-
-class AtomicVectorsSchemaItem(BaseModel):
-    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
-    id: Optional[int] = None
+class AtomicConstraintSchema(BaseModel):
+    value: List[bool] = Field(..., title="vector boolean 3d schema")
+    """
+    value of this entry
+    """
+    id: int
     """
     integer id of this entry
     """
 
 
-class AtomicConstraints(BaseModel):
-    name: Optional[Name] = None
-    values: Optional[List[AtomicVectorsSchemaItem]] = Field(None, title="atomic vectors schema")
+class AtomicConstraintsSchema(RootModel[List[AtomicConstraintSchema]]):
+    root: List[AtomicConstraintSchema] = Field(..., title="atomic constraints schema")
     """
-    array of objects containing integer id each
+    atomic constraints schema
     """

mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py

@@ -0,0 +1,33 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/atomic_constraints_property.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    atomic_constraints = "atomic_constraints"
+
+
+class AtomicConstraintSchema(BaseModel):
+    value: List[bool] = Field(..., title="vector boolean 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
+
+
+class AtomicConstraintsPropertySchema(BaseModel):
+    name: Optional[Name] = None
+    values: Optional[List[AtomicConstraintSchema]] = Field(None, title="atomic constraints schema")
+    """
+    atomic constraints schema
+    """

mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py

@@ -4,11 +4,17 @@
 
 from __future__ import annotations
 
-from typing import List, Optional, Union
+from typing import List
 
 from pydantic import BaseModel, Field
 
 
-class AtomicCoordinate(BaseModel):
-    id: Optional[float] = None
-    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
+class AtomicCoordinateSchema(BaseModel):
+    value: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """

mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py

@@ -4,35 +4,24 @@
 
 from __future__ import annotations
 
-from enum import Enum
-from typing import List, Optional, Union
+from typing import List
 
-from pydantic import BaseModel, Field
+from pydantic import BaseModel, Field, RootModel
 
 
-class Name(Enum):
-    atomic_coordinates = "atomic_coordinates"
+class AtomicCoordinateSchema(BaseModel):
+    value: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
 
 
-class AtomicCoordinate(BaseModel):
-    id: Optional[float] = None
-    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
-
-
-class Units(Enum):
-    km = "km"
-    m = "m"
-    cm = "cm"
-    mm = "mm"
-    um = "um"
-    nm = "nm"
-    angstrom = "angstrom"
-    a_u_ = "a.u."
-    bohr = "bohr"
-    pm = "pm"
-
-
-class AtomicCoordinates(BaseModel):
-    name: Optional[Name] = None
-    values: Optional[List[AtomicCoordinate]] = None
-    units: Optional[Units] = None
+class AtomicCoordinatesSchema(RootModel[List[AtomicCoordinateSchema]]):
+    root: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
+    """
+    atomic coordinates schema
+    """

mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py

@@ -4,16 +4,15 @@
 
 from __future__ import annotations
 
-from typing import Optional
-
 from pydantic import BaseModel
 
 
-class AtomicElements(BaseModel):
-    id: float
+class AtomicElementSchema(BaseModel):
     value: str
-    occurrence: Optional[float] = None
     """
-    Occurrence is for fractional occupations
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
     """
-    oxidationState: Optional[float] = None

mat3ra/esse/models/properties_directory/structural/basis/atomic_elements.py

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/atomic_elements.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import BaseModel, Field, RootModel
+
+
+class AtomicElementSchema(BaseModel):
+    value: str
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
+
+
+class AtomicElementsSchema(RootModel[List[AtomicElementSchema]]):
+    root: List[AtomicElementSchema] = Field(..., title="atomic elements schema")
+    """
+    atomic elements schema
+    """

mat3ra/esse/models/properties_directory/structural/basis/atomic_label.py

@@ -4,11 +4,17 @@
 
 from __future__ import annotations
 
-from typing import Optional
+from typing import Union
 
-from pydantic import BaseModel, Field, conint
+from pydantic import BaseModel, conint
 
 
-class AtomicLabel(BaseModel):
-    id: Optional[float] = None
-    value: Optional[conint(ge=1, le=9)] = Field(None, title="integer positive single digit")
+class AtomicLabelSchema(BaseModel):
+    value: Union[Union[int, str, float], conint(ge=1, le=9)]
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """

mat3ra/esse/models/properties_directory/structural/basis/atomic_labels.py

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/atomic_labels.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List, Union
+
+from pydantic import BaseModel, Field, RootModel, conint
+
+
+class AtomicLabelSchema(BaseModel):
+    value: Union[Union[int, str, float], conint(ge=1, le=9)]
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
+
+
+class AtomicLabelsSchema(RootModel[List[AtomicLabelSchema]]):
+    root: List[AtomicLabelSchema] = Field(..., title="atomic labels schema")
+    """
+    atomic labels schema
+    """

mat3ra/esse/models/properties_directory/structural/basis/bonds.py

@@ -10,8 +10,8 @@ from typing import List, Optional
 from pydantic import BaseModel, Field, RootModel
 
 
-class AtomicId(BaseModel):
-    id: Optional[int] = None
+class ObjectWithId(BaseModel):
+    id: int
     """
     integer id of this entry
     """
@@ -29,7 +29,7 @@ class BondType(Enum):
 
 
 class BondsSchemaItem(BaseModel):
-    atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids")
+    atomPair: Optional[List[ObjectWithId]] = Field(None, max_length=2, min_length=2, title="array of ids")
     """
     indices of the two connected atoms
     """

mat3ra/esse/models/properties_directory/structural/basis/units_enum.py

@@ -0,0 +1,12 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/units_enum.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class BasisUnitsEnum(Enum):
+    crystal = "crystal"
+    cartesian = "cartesian"

mat3ra/esse/models/properties_directory/structural/lattice/__init__.py

@@ -10,28 +10,20 @@ from typing import List, Optional
 from pydantic import BaseModel, Field
 
 
-class Units(Enum):
-    km = "km"
-    m = "m"
-    cm = "cm"
-    mm = "mm"
-    um = "um"
-    nm = "nm"
+class LatticeVectorsUnitsEnum(Enum):
     angstrom = "angstrom"
-    a_u_ = "a.u."
     bohr = "bohr"
-    pm = "pm"
 
 
-class LatticeExplicitUnit(BaseModel):
+class LatticeVectorsSchema(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")
     alat: Optional[float] = 1
     """
     lattice parameter for fractional coordinates
     """
-    units: Optional[Units] = None
-    a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
-    b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
-    c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
+    units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
 
 
 class LatticeTypeEnum(Enum):
@@ -51,28 +43,22 @@ class LatticeTypeEnum(Enum):
     RHL = "RHL"
 
 
-class Length(Enum):
+class LatticeUnitsLengthEnum(Enum):
     angstrom = "angstrom"
     bohr = "bohr"
 
 
-class Angle(Enum):
+class LatticeUnitsAngleEnum(Enum):
     degree = "degree"
     radian = "radian"
 
 
 class LatticeUnitsSchema(BaseModel):
-    length: Optional[Length] = "angstrom"
-    angle: Optional[Angle] = "degree"
+    length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
+    angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
 
 
 class LatticeSchema(BaseModel):
-    vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit")
-    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
-    units: Optional[LatticeUnitsSchema] = Field(
-        default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
-        title="Lattice units schema",
-    )
     a: float
     """
     length of the first lattice vector
@@ -97,3 +83,9 @@ class LatticeSchema(BaseModel):
     """
     angle between first and third lattice vector
     """
+    vectors: Optional[LatticeVectorsSchema] = Field(None, title="lattice vectors schema")
+    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
+    units: Optional[LatticeUnitsSchema] = Field(
+        default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
+        title="Lattice units schema",
+    )

mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py

@@ -5,30 +5,21 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional
+from typing import Optional
 
 from pydantic import BaseModel, Field
 
 
-class Units(Enum):
-    km = "km"
-    m = "m"
-    cm = "cm"
-    mm = "mm"
-    um = "um"
-    nm = "nm"
+class LatticeUnitsLengthEnum(Enum):
     angstrom = "angstrom"
-    a_u_ = "a.u."
     bohr = "bohr"
-    pm = "pm"
-
-
-class LatticeExplicitUnit(BaseModel):
-    alat: Optional[float] = 1
-    """
-    lattice parameter for fractional coordinates
-    """
-    units: Optional[Units] = None
-    a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
-    b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
-    c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
+
+
+class LatticeUnitsAngleEnum(Enum):
+    degree = "degree"
+    radian = "radian"
+
+
+class LatticeUnitsSchema(BaseModel):
+    length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
+    angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")

mat3ra/esse/models/properties_directory/structural/lattice/units/__init__.py

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

mat3ra/esse/models/properties_directory/structural/lattice/units/angle_enum.py

@@ -0,0 +1,12 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/lattice/units/angle_enum.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class LatticeUnitsAngleEnum(Enum):
+    degree = "degree"
+    radian = "radian"

mat3ra/esse/models/properties_directory/structural/lattice/units/length_enum.py

@@ -0,0 +1,12 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/lattice/units/length_enum.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class LatticeUnitsLengthEnum(Enum):
+    angstrom = "angstrom"
+    bohr = "bohr"

mat3ra/esse/models/properties_directory/structural/lattice/vectors/__init__.py

@@ -0,0 +1,26 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/lattice/vectors.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class LatticeVectorsUnitsEnum(Enum):
+    angstrom = "angstrom"
+    bohr = "bohr"
+
+
+class LatticeVectorsSchema(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")
+    alat: Optional[float] = 1
+    """
+    lattice parameter for fractional coordinates
+    """
+    units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")

mat3ra/esse/models/properties_directory/structural/lattice/vectors/units_enum.py

@@ -0,0 +1,12 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/lattice/vectors/units_enum.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class LatticeVectorsUnitsEnum(Enum):
+    angstrom = "angstrom"
+    bohr = "bohr"