mat3ra-esse 2025.8.20.post0__py3-none-any.whl → 2025.10.8.post0__py3-none-any.whl

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

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

mat3ra/esse/models/properties_directory/reusable/hubbard_parameters.py

@@ -0,0 +1,48 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/reusable/hubbard_parameters.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, constr
+
+
+class Units(Enum):
+    eV = "eV"
+
+
+class AtomicDataPerOrbitalPairNumeric(BaseModel):
+    id: int
+    """
+    Site number or index in the lattice
+    """
+    id2: int
+    """
+    Site number or index in the lattice of second site
+    """
+    atomicSpecies: constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")
+    """
+    Example: Co1, Mn
+    """
+    atomicSpecies2: constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")
+    """
+    Example: Co2, O
+    """
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalName2: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    distance: Optional[float] = None
+    """
+    Distance between two sites in Bohr.
+    """
+    value: float
+    """
+    Value related to a specific property, e.g., Hubbard U, V etc.
+    """
+
+
+class HubbardParametersReusableSchema(BaseModel):
+    units: Units
+    values: List[AtomicDataPerOrbitalPairNumeric]

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

@@ -28,7 +28,7 @@ class Units181(Enum):
     eV_A_2 = "eV/A^2"
 
 
-class ElectronAffinitySchema(BaseModel):
+class ElectronAffinityPropertySchema(BaseModel):
     name: Name
     units: Union[Units, Units181]
     value: float

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

@@ -28,7 +28,7 @@ class Units188(Enum):
     eV_A_2 = "eV/A^2"
 
 
-class FermiEnergySchema(BaseModel):
+class FermiEnergyPropertySchema(BaseModel):
     name: Name
     units: Union[Units, Units188]
     value: float

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

@@ -28,7 +28,7 @@ class Units190(Enum):
     eV_A_2 = "eV/A^2"
 
 
-class FormationEnergySchema(BaseModel):
+class FormationEnergyPropertySchema(BaseModel):
     name: Name
     units: Union[Units, Units190]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units207(Enum):
+class Units248(Enum):
     eV_A_2 = "eV/A^2"
 
 
-class IonizationPotentialSchema(BaseModel):
+class IonizationPotentialScalarPropertySchema(BaseModel):
     name: Name
-    units: Union[Units, Units207]
+    units: Union[Units, Units248]
     value: float

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

@@ -5,7 +5,6 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import Optional
 
 from pydantic import BaseModel
 
@@ -19,7 +18,7 @@ class Units(Enum):
     pa = "pa"
 
 
-class Pressure(BaseModel):
-    name: Optional[Name] = None
-    units: Optional[Units] = None
+class PressurePropertySchema(BaseModel):
+    name: Name
+    units: Units
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units240(Enum):
+class Units281(Enum):
     eV_A_2 = "eV/A^2"
 
 
-class ReactionEnergyBarrierSchema(BaseModel):
+class ReactionEnergyBarrierPropertySchema(BaseModel):
     name: Name
-    units: Union[Units, Units240]
+    units: Union[Units, Units281]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units280(Enum):
+class Units321(Enum):
     eV_A_2 = "eV/A^2"
 
 
-class SurfaceEnergySchema(BaseModel):
+class SurfaceEnergyPropertySchema(BaseModel):
     name: Name
-    units: Union[Units, Units280]
+    units: Union[Units, Units321]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units283(Enum):
+class Units324(Enum):
     eV_A_2 = "eV/A^2"
 
 
-class TotalEnergySchema(BaseModel):
+class TotalEnergyPropertySchema(BaseModel):
     name: Name
-    units: Union[Units, Units283]
+    units: Union[Units, Units324]
     value: float

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

@@ -5,7 +5,6 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import Optional
 
 from pydantic import BaseModel
 
@@ -23,7 +22,7 @@ class Units(Enum):
     eV_a_u_ = "eV/a.u."
 
 
-class TotalForcesSchema(BaseModel):
-    name: Optional[Name] = None
-    units: Optional[Units] = None
+class TotalForcesPropertySchema(BaseModel):
+    name: Name
+    units: Units
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units293(Enum):
+class Units334(Enum):
     eV_A_2 = "eV/A^2"
 
 
-class ValenceBandOffsetSchema(BaseModel):
+class ValenceBandOffsetPropertySchema(BaseModel):
     name: Name
-    units: Union[Units, Units293]
+    units: Union[Units, Units334]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units301(Enum):
+class Units342(Enum):
     eV_A_2 = "eV/A^2"
 
 
-class ZeroPointEnergySchema(BaseModel):
+class ZeroPointEnergyPropertySchema(BaseModel):
     name: Name
-    units: Union[Units, Units301]
+    units: Union[Units, Units342]
     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
+from typing import List
 
 from pydantic import BaseModel, Field
 
@@ -34,7 +34,7 @@ class Units(Enum):
     eV_a_u_ = "eV/a.u."
 
 
-class AtomicForces(BaseModel):
-    name: Optional[Name] = None
-    values: Optional[List[AtomicVectorSchema]] = Field(None, title="atomic vectors schema")
-    units: Optional[Units] = None
+class AtomicForcesPropertySchema(BaseModel):
+    name: Name
+    values: List[AtomicVectorSchema] = Field(..., title="atomic vectors schema")
+    units: Units

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

@@ -5,7 +5,7 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional
+from typing import List
 
 from pydantic import BaseModel, Field
 
@@ -26,8 +26,8 @@ class AtomicConstraintSchema(BaseModel):
 
 
 class AtomicConstraintsPropertySchema(BaseModel):
-    name: Optional[Name] = None
-    values: Optional[List[AtomicConstraintSchema]] = Field(None, title="atomic constraints schema")
+    name: Name
+    values: List[AtomicConstraintSchema] = Field(..., title="atomic constraints schema")
     """
     atomic constraints schema
     """

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

@@ -0,0 +1,30 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/boundary_conditions.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    boundary_conditions = "boundary_conditions"
+
+
+class Type(Enum):
+    pbc = "pbc"
+    bc1 = "bc1"
+    bc2 = "bc2"
+    bc3 = "bc3"
+
+
+class BoundaryConditionsPropertySchema(BaseModel):
+    name: Name
+    type: Optional[Type] = "pbc"
+    """
+    If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab.
+    """
+    offset: float

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

@@ -0,0 +1,82 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/predicted_properties.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Dict, List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    predicted_properties = "predicted_properties"
+
+
+class Name686(Enum):
+    band_gaps = "band_gaps"
+
+
+class Type(Enum):
+    direct = "direct"
+    indirect = "indirect"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class BandGapSchema(BaseModel):
+    kpointConduction: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
+    kpointValence: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
+    eigenvalueConduction: Optional[float] = None
+    """
+    eigenvalue at k-point in conduction band
+    """
+    eigenvalueValence: Optional[float] = None
+    """
+    eigenvalue at k-point in valence band
+    """
+    spin: Optional[float] = None
+    type: Type
+    units: Optional[Units] = None
+    value: float
+
+
+class Eigenvalue(BaseModel):
+    spin: Optional[float] = None
+    energies: Optional[List] = None
+    occupations: Optional[List] = None
+
+
+class Eigenvalue8(BaseModel):
+    kpoint: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
+    weight: Optional[float] = None
+    eigenvalues: Optional[List[Eigenvalue]] = None
+
+
+class BandGapsSchema(BaseModel):
+    name: Name686
+    values: List[BandGapSchema]
+    eigenvalues: Optional[List[Eigenvalue8]] = None
+
+
+class PredictedPropertiesPropertySchema(BaseModel):
+    name: Name
+    values: Dict[str, BandGapsSchema]

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

@@ -1,3 +1,25 @@
 # generated by datamodel-codegen:
-#   filename:  schema
+#   filename:  properties_directory/structural/lattice/units.json
 #   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel, Field
+
+
+class LatticeUnitsLengthEnum(Enum):
+    angstrom = "angstrom"
+    bohr = "bohr"
+
+
+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/magnetic_moments.py

@@ -5,7 +5,7 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional
+from typing import List
 
 from pydantic import BaseModel, Field
 
@@ -29,7 +29,7 @@ class Units(Enum):
     uB = "uB"
 
 
-class MagneticMoments(BaseModel):
-    name: Optional[Name] = None
-    values: Optional[List[AtomicVectorSchema]] = Field(None, title="atomic vectors schema")
-    units: Optional[Units] = None
+class MagneticMomentsPropertySchema(BaseModel):
+    name: Name
+    values: List[AtomicVectorSchema] = Field(..., title="atomic vectors schema")
+    units: Units

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

@@ -26,7 +26,7 @@ class ObjectWithId(BaseModel):
 
 
 class FunctionalGroupPatternSchema(BaseModel):
-    name: Optional[Name] = None
+    name: Name
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each
@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name517(Enum):
+class Name569(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name517] = None
+    name: Name569
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each
@@ -50,12 +50,12 @@ class RingPatternSchema(BaseModel):
     isAromatic: Optional[bool] = None
 
 
-class Name518(Enum):
+class Name570(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name518] = None
+    name: Name570
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py

@@ -26,7 +26,7 @@ class ObjectWithId(BaseModel):
 
 
 class FunctionalGroupPatternSchema(BaseModel):
-    name: Optional[Name] = None
+    name: Name
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/properties_directory/structural/patterns/ring.py

@@ -26,7 +26,7 @@ class ObjectWithId(BaseModel):
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name] = None
+    name: Name
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py

@@ -26,7 +26,7 @@ class ObjectWithId(BaseModel):
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name] = None
+    name: Name
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py

@@ -5,7 +5,7 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional
+from typing import List
 
 from pydantic import BaseModel
 
@@ -20,7 +20,7 @@ class Units(Enum):
     hartree = "hartree"
 
 
-class ElectronicSelfConsistencyConvergenceSchema(BaseModel):
-    name: Optional[Name] = None
-    units: Optional[Units] = None
+class ConvergenceElectronicPropertySchema(BaseModel):
+    name: Name
+    units: Units
     data: List[List[float]]

mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py

@@ -18,14 +18,14 @@ class Units(Enum):
     eV = "eV"
 
 
-class Units204(Enum):
+class Units245(Enum):
     eV = "eV"
     Ry = "Ry"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units204] = None
+    units: Optional[Units245] = None
     """
     units for force tolerance
     """
@@ -33,7 +33,7 @@ class Electronic(BaseModel):
 
 
 class Datum(BaseModel):
-    energy: Optional[float] = None
+    energy: float
     """
     converged electronic energy for this structure (last in `electronic`)
     """
@@ -47,13 +47,13 @@ class Datum(BaseModel):
     """
 
 
-class IonicConvergenceSchema(BaseModel):
-    name: Optional[Name] = None
+class ConvergenceIonicPropertySchema(BaseModel):
+    name: Name
     tolerance: Optional[Any] = None
     """
     for ionic convergence tolerance shows force tolerance
     """
-    units: Optional[Units] = None
+    units: Units
     """
     units for force tolerance
     """