mat3ra-esse 2025.8.14.post0__py3-none-any.whl → 2025.10.8.post0__py3-none-any.whl

mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py

@@ -48,16 +48,12 @@ class Name(Enum):
     charge_density_profile = "charge_density_profile"
 
 
-class ChargeDensityProfileSchema(BaseModel):
+class ChargeDensityProfilePropertySchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
     yAxis: AxisSchema8 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    legend: Optional[List] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    name: Name
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py

@@ -82,16 +82,13 @@ class LegendItem(BaseModel):
     """
 
 
-class DensityOfStatesSchema(BaseModel):
+class DensityOfStatesPropertySchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
     yAxis: AxisSchema10 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    legend: Optional[List[LegendItem]] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    name: Name
+    legend: List[LegendItem]
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py

@@ -35,6 +35,6 @@ class DielectricTensor(BaseModel):
     """
 
 
-class DielectricTensorProperty(BaseModel):
+class DielectricTensorPropertySchema(BaseModel):
     name: Name
-    values: Optional[List[DielectricTensor]] = None
+    values: List[DielectricTensor]

mat3ra/esse/models/properties_directory/non_scalar/file_content.py

@@ -47,9 +47,9 @@ class ObjectStorageContainerData(BaseModel):
     """
 
 
-class FileContent(BaseModel):
+class FileContentPropertySchema(BaseModel):
     name: Name
-    filetype: Optional[Filetype] = None
+    filetype: Filetype
     """
     What kind of file this is, e.g. image / text
     """

mat3ra/esse/models/properties_directory/non_scalar/final_structure.py

@@ -0,0 +1,22 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/non_scalar/final_structure.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    final_structure = "final_structure"
+
+
+class FinalStructurePropertySchema(BaseModel):
+    name: Name
+    isRelaxed: bool
+    materialId: str
+    """
+    Material's identity
+    """

mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.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, constr
 
@@ -34,7 +34,7 @@ class AtomicDataPerOrbitalNumeric(BaseModel):
     """
 
 
-class HubbardUParameters(BaseModel):
+class HubbardUParametersPropertySchema(BaseModel):
     name: Name
-    units: Optional[Units] = None
-    values: Optional[List[AtomicDataPerOrbitalNumeric]] = None
+    units: Units
+    values: List[AtomicDataPerOrbitalNumeric]

mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py

@@ -12,7 +12,6 @@ from pydantic import BaseModel, constr
 
 class Name(Enum):
     hubbard_v = "hubbard_v"
-    hubbard_v_nn = "hubbard_v_nn"
 
 
 class Units(Enum):
@@ -48,7 +47,7 @@ class AtomicDataPerOrbitalPairNumeric(BaseModel):
     """
 
 
-class HubbardVParameters(BaseModel):
+class HubbardVParametersPropertySchema(BaseModel):
     name: Name
-    units: Optional[Units] = None
-    values: Optional[List[AtomicDataPerOrbitalPairNumeric]] = None
+    units: Units
+    values: List[AtomicDataPerOrbitalPairNumeric]

mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py

@@ -11,7 +11,6 @@ from pydantic import BaseModel, constr
 
 
 class Name(Enum):
-    hubbard_v = "hubbard_v"
     hubbard_v_nn = "hubbard_v_nn"
 
 
@@ -48,7 +47,7 @@ class AtomicDataPerOrbitalPairNumeric(BaseModel):
     """
 
 
-class HubbardVParametersForNearestNeighbors(BaseModel):
+class HubbardVNNParametersPropertySchema(BaseModel):
     name: Name
-    units: Optional[Units] = None
-    values: Optional[List[AtomicDataPerOrbitalPairNumeric]] = None
+    units: Units
+    values: List[AtomicDataPerOrbitalPairNumeric]

mat3ra/esse/models/properties_directory/non_scalar/is_relaxed.py

@@ -0,0 +1,22 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/non_scalar/is_relaxed.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    is_relaxed = "is_relaxed"
+
+
+class IsRelaxedPropertySchema(BaseModel):
+    name: Name
+    value: bool
+    materialId: str
+    """
+    Material's identity
+    """

mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py

@@ -30,22 +30,22 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label9(Enum):
+class Label25(Enum):
     frequency = "frequency"
 
 
-class Units231(Enum):
+class Units272(Enum):
     cm_1 = "cm-1"
     THz = "THz"
     meV = "meV"
 
 
-class AxisSchema12(BaseModel):
-    label: Label9
+class AxisSchema28(BaseModel):
+    label: Label25
     """
     label of an axis object
     """
-    units: Optional[Units231] = None
+    units: Optional[Units272] = None
     """
     units for an axis
     """
@@ -55,16 +55,12 @@ class Name(Enum):
     phonon_dispersions = "phonon_dispersions"
 
 
-class PhononBandStructureSchema(BaseModel):
+class PhononBandStructurePropertySchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
-    yAxis: AxisSchema12 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    legend: Optional[List] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    yAxis: AxisSchema28 = Field(..., title="axis schema")
+    name: Name
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py

@@ -31,22 +31,22 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label11(Enum):
+class Label27(Enum):
     Phonon_DOS = "Phonon DOS"
 
 
-class Units233(Enum):
+class Units274(Enum):
     states_cm_1 = "states/cm-1"
     states_THz = "states/THz"
     states_meV = "states/meV"
 
 
-class AxisSchema14(BaseModel):
-    label: Label11
+class AxisSchema30(BaseModel):
+    label: Label27
     """
     label of an axis object
     """
-    units: Optional[Units233] = None
+    units: Optional[Units274] = None
     """
     units for an axis
     """
@@ -56,16 +56,12 @@ class Name(Enum):
     phonon_dos = "phonon_dos"
 
 
-class PhononDensityOfStatesSchema(BaseModel):
+class PhononDensityOfStatesPropertySchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
-    yAxis: AxisSchema14 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    legend: Optional[List] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    yAxis: AxisSchema30 = Field(..., title="axis schema")
+    name: Name
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py

@@ -25,7 +25,7 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label13(Enum):
+class Label29(Enum):
     energy = "energy"
 
 
@@ -39,8 +39,8 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class AxisSchema16(BaseModel):
-    label: Label13
+class AxisSchema32(BaseModel):
+    label: Label29
     """
     label of an axis object
     """
@@ -54,16 +54,12 @@ class Name(Enum):
     potential_profile = "potential_profile"
 
 
-class PotentialProfileSchema(BaseModel):
+class PotentialProfilePropertySchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
-    yAxis: AxisSchema16 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    legend: Optional[List] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    yAxis: AxisSchema32 = Field(..., title="axis schema")
+    name: Name
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py

@@ -25,7 +25,7 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label15(Enum):
+class Label31(Enum):
     energy = "energy"
 
 
@@ -39,8 +39,8 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class AxisSchema18(BaseModel):
-    label: Label15
+class AxisSchema34(BaseModel):
+    label: Label31
     """
     label of an axis object
     """
@@ -54,16 +54,12 @@ class Name(Enum):
     reaction_energy_profile = "reaction_energy_profile"
 
 
-class ReactionEnergyProfileSchema(BaseModel):
+class ReactionEnergyProfilePropertySchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
-    yAxis: AxisSchema18 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    legend: Optional[List] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    yAxis: AxisSchema34 = Field(..., title="axis schema")
+    name: Name
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.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, RootModel
 
@@ -23,9 +23,7 @@ class Units(Enum):
     pa = "pa"
 
 
-class StressTensorSchema(BaseModel):
-    value: Optional[List[ArrayOf3NumberElementsSchema]] = Field(
-        None, max_length=3, min_length=3, title="matrix 3x3 schema"
-    )
-    name: Optional[Name] = None
-    units: Optional[Units] = None
+class StressTensorPropertySchema(BaseModel):
+    value: List[ArrayOf3NumberElementsSchema] = Field(..., max_length=3, min_length=3, title="matrix 3x3 schema")
+    name: Name
+    units: Units

mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py

@@ -19,115 +19,124 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name690(Enum):
+class Name743(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema83(BaseModel):
-    name: Optional[Name690] = None
+class ScalarSchema97(BaseModel):
+    name: Optional[Name743] = None
     value: float
 
 
-class Name691(Enum):
+class Name744(Enum):
+    smearing = "smearing"
+
+
+class ScalarSchema98(BaseModel):
+    name: Optional[Name744] = None
+    value: float
+
+
+class Name745(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema84(BaseModel):
-    name: Optional[Name691] = None
+class ScalarSchema99(BaseModel):
+    name: Optional[Name745] = None
     value: float
 
 
-class Name692(Enum):
+class Name746(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema85(BaseModel):
-    name: Optional[Name692] = None
+class ScalarSchema100(BaseModel):
+    name: Optional[Name746] = None
     value: float
 
 
-class Name693(Enum):
+class Name747(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema86(BaseModel):
-    name: Optional[Name693] = None
+class ScalarSchema101(BaseModel):
+    name: Optional[Name747] = None
     value: float
 
 
-class Name694(Enum):
+class Name748(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema87(BaseModel):
-    name: Optional[Name694] = None
+class ScalarSchema102(BaseModel):
+    name: Optional[Name748] = None
     value: float
 
 
-class Name695(Enum):
+class Name749(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema88(BaseModel):
-    name: Optional[Name695] = None
+class ScalarSchema103(BaseModel):
+    name: Optional[Name749] = None
     value: float
 
 
-class Name696(Enum):
+class Name750(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema89(BaseModel):
-    name: Optional[Name696] = None
+class ScalarSchema104(BaseModel):
+    name: Optional[Name750] = None
     value: float
 
 
-class Name697(Enum):
+class Name751(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema90(BaseModel):
-    name: Optional[Name697] = None
+class ScalarSchema105(BaseModel):
+    name: Optional[Name751] = None
     value: float
 
 
-class Name698(Enum):
+class Name752(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema91(BaseModel):
-    name: Optional[Name698] = None
+class ScalarSchema106(BaseModel):
+    name: Optional[Name752] = None
     value: float
 
 
-class Name699(Enum):
+class Name753(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema92(BaseModel):
-    name: Optional[Name699] = None
+class ScalarSchema107(BaseModel):
+    name: Optional[Name753] = None
     value: float
 
 
-class Name700(Enum):
+class Name754(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema93(BaseModel):
-    name: Optional[Name700] = None
+class ScalarSchema108(BaseModel):
+    name: Optional[Name754] = None
     value: float
 
 
-class Name701(Enum):
+class Name755(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema94(BaseModel):
-    name: Optional[Name701] = None
+class ScalarSchema109(BaseModel):
+    name: Optional[Name755] = None
     value: float
 
 
-class Name702(Enum):
+class Name756(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -141,58 +150,62 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class TotalEnergyContributionsSchema(BaseModel):
+class TotalEnergyContributionsPropertySchema(BaseModel):
     temperatureEntropy: Optional[ScalarSchema] = Field(None, title="scalar schema")
     """
     product of temperature and configurational entropy
     """
-    harrisFoulkes: Optional[ScalarSchema83] = Field(None, title="scalar schema")
+    harris_foulkes: Optional[ScalarSchema97] = Field(None, title="scalar schema")
     """
     non self-consitent energy based on an input charge density
     """
-    oneElectron: Optional[ScalarSchema84] = Field(None, title="scalar schema")
+    smearing: Optional[ScalarSchema98] = Field(None, title="scalar schema")
+    """
+    smearing energy
+    """
+    one_electron: Optional[ScalarSchema99] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema85] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema100] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema86] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema101] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema87] = Field(None, title="scalar schema")
+    exchange_correlation: Optional[ScalarSchema102] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema88] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema103] = Field(None, title="scalar schema")
     """
     summation of interaction energies at long length scales due to coloumbic interactions
     """
-    alphaZ: Optional[ScalarSchema89] = Field(None, title="scalar schema")
+    alphaZ: Optional[ScalarSchema104] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema90] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema105] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema91] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema106] = Field(None, title="scalar schema")
     """
     sum of one electron energies of kinetic, electrostatic, and exchange correlation
     """
-    PAWDoubleCounting2: Optional[ScalarSchema92] = Field(None, title="scalar schema")
+    PAWDoubleCounting2: Optional[ScalarSchema107] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema93] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema108] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema94] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema109] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name702] = None
+    name: Name756
     units: Optional[Units] = None

mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py

@@ -32,25 +32,25 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label17(Enum):
+class Label33(Enum):
     Intensity = "Intensity"
     Absorbance = "Absorbance"
     Absorption_coefficient = "Absorption coefficient"
 
 
-class Units295(Enum):
+class Units336(Enum):
     field_debye_angstrom__2 = "(debye/angstrom)^2"
     km_mol = "km/mol"
     m_mol = "m/mol"
     a_u_ = "a.u."
 
 
-class AxisSchema20(BaseModel):
-    label: Label17
+class AxisSchema36(BaseModel):
+    label: Label33
     """
     label of an axis object
     """
-    units: Optional[Units295] = None
+    units: Optional[Units336] = None
     """
     units for an axis
     """
@@ -60,16 +60,12 @@ class Name(Enum):
     vibrational_spectrum = "vibrational_spectrum"
 
 
-class VibrationalSpectrumSchema(BaseModel):
+class VibrationalSpectrumPropertySchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
-    yAxis: AxisSchema20 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    legend: Optional[List] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    yAxis: AxisSchema36 = Field(..., title="axis schema")
+    name: Name
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")