mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post3__py3-none-any.whl

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

@@ -0,0 +1,79 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/non_scalar/phonon_dispersions.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Label(Enum):
+    qpoints = "qpoints"
+
+
+class Units(Enum):
+    km = "km"
+    m = "m"
+    pm = "pm"
+    nm = "nm"
+    angstrom = "angstrom"
+    a_u_ = "a.u."
+    bohr = "bohr"
+    fractional = "fractional"
+    crystal = "crystal"
+    cartesian = "cartesian"
+    alat = "alat"
+
+
+class AxisSchema(BaseModel):
+    label: Label
+    """
+    label of an axis object
+    """
+    units: Optional[Units] = None
+    """
+    units for an axis
+    """
+
+
+class Label11(Enum):
+    frequency = "frequency"
+
+
+class Units46(Enum):
+    cm_1 = "cm-1"
+    THz = "THz"
+    meV = "meV"
+
+
+class AxisSchema12(BaseModel):
+    label: Label11
+    """
+    label of an axis object
+    """
+    units: Optional[Units46] = None
+    """
+    units for an axis
+    """
+
+
+class Name(Enum):
+    phonon_dispersions = "phonon_dispersions"
+
+
+class PhononBandStructureSchema(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
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")

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

@@ -0,0 +1,71 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/non_scalar/phonon_dos.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Label(Enum):
+    frequency = "frequency"
+
+
+class Units(Enum):
+    cm_1 = "cm-1"
+    THz = "THz"
+    meV = "meV"
+
+
+class AxisSchema(BaseModel):
+    label: Label
+    """
+    label of an axis object
+    """
+    units: Optional[Units] = None
+    """
+    units for an axis
+    """
+
+
+class Label13(Enum):
+    Phonon_DOS = "Phonon DOS"
+
+
+class Units48(Enum):
+    states_cm_1 = "states/cm-1"
+    states_THz = "states/THz"
+    states_meV = "states/meV"
+
+
+class AxisSchema14(BaseModel):
+    label: Label13
+    """
+    label of an axis object
+    """
+    units: Optional[Units48] = None
+    """
+    units for an axis
+    """
+
+
+class Name(Enum):
+    phonon_dos = "phonon_dos"
+
+
+class PhononDensityOfStatesSchema(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
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")

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

@@ -0,0 +1,69 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/non_scalar/potential_profile.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Label(Enum):
+    z_coordinate = "z coordinate"
+
+
+class AxisSchema(BaseModel):
+    label: Label
+    """
+    label of an axis object
+    """
+    units: Optional[str] = None
+    """
+    units for an axis
+    """
+
+
+class Label15(Enum):
+    energy = "energy"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class AxisSchema16(BaseModel):
+    label: Label15
+    """
+    label of an axis object
+    """
+    units: Optional[Units] = None
+    """
+    units for an axis
+    """
+
+
+class Name(Enum):
+    potential_profile = "potential_profile"
+
+
+class PotentialProfileSchema(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
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")

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

@@ -0,0 +1,69 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/non_scalar/reaction_energy_profile.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Label(Enum):
+    reaction_coordinate = "reaction coordinate"
+
+
+class AxisSchema(BaseModel):
+    label: Label
+    """
+    label of an axis object
+    """
+    units: Optional[str] = None
+    """
+    units for an axis
+    """
+
+
+class Label17(Enum):
+    energy = "energy"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class AxisSchema18(BaseModel):
+    label: Label17
+    """
+    label of an axis object
+    """
+    units: Optional[Units] = None
+    """
+    units for an axis
+    """
+
+
+class Name(Enum):
+    reaction_energy_profile = "reaction_energy_profile"
+
+
+class ReactionEnergyProfileSchema(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
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")

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

@@ -0,0 +1,31 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/non_scalar/stress_tensor.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, List, Optional
+
+from pydantic import BaseModel, Field, RootModel
+
+
+class ArrayOf3NumberElementsSchema(RootModel[List[Any]]):
+    root: List[Any] = Field(..., title="array of 3 number elements schema")
+
+
+class Name(Enum):
+    stress_tensor = "stress_tensor"
+
+
+class Units(Enum):
+    kbar = "kbar"
+    pa = "pa"
+
+
+class StressTensorSchema(BaseModel):
+    value: Optional[List[ArrayOf3NumberElementsSchema]] = Field(
+        None, max_length=3, min_length=3, title="3 dimensional tensor schema"
+    )
+    name: Optional[Name] = None
+    units: Optional[Units] = None

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

@@ -0,0 +1,198 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/non_scalar/total_energy_contributions.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    temperature_entropy = "temperature_entropy"
+
+
+class ScalarSchema(BaseModel):
+    name: Optional[Name] = None
+    value: float
+
+
+class Name190(Enum):
+    harris_foulkes = "harris_foulkes"
+
+
+class ScalarSchema6(BaseModel):
+    name: Optional[Name190] = None
+    value: float
+
+
+class Name191(Enum):
+    one_electron = "one_electron"
+
+
+class ScalarSchema7(BaseModel):
+    name: Optional[Name191] = None
+    value: float
+
+
+class Name192(Enum):
+    hartree = "hartree"
+
+
+class ScalarSchema8(BaseModel):
+    name: Optional[Name192] = None
+    value: float
+
+
+class Name193(Enum):
+    exchange = "exchange"
+
+
+class ScalarSchema9(BaseModel):
+    name: Optional[Name193] = None
+    value: float
+
+
+class Name194(Enum):
+    exchange_correlation = "exchange_correlation"
+
+
+class ScalarSchema10(BaseModel):
+    name: Optional[Name194] = None
+    value: float
+
+
+class Name195(Enum):
+    ewald = "ewald"
+
+
+class ScalarSchema11(BaseModel):
+    name: Optional[Name195] = None
+    value: float
+
+
+class Name196(Enum):
+    alphaZ = "alphaZ"
+
+
+class ScalarSchema12(BaseModel):
+    name: Optional[Name196] = None
+    value: float
+
+
+class Name197(Enum):
+    atomic_energy = "atomic_energy"
+
+
+class ScalarSchema13(BaseModel):
+    name: Optional[Name197] = None
+    value: float
+
+
+class Name198(Enum):
+    eigenvalues = "eigenvalues"
+
+
+class ScalarSchema14(BaseModel):
+    name: Optional[Name198] = None
+    value: float
+
+
+class Name199(Enum):
+    PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
+
+
+class ScalarSchema15(BaseModel):
+    name: Optional[Name199] = None
+    value: float
+
+
+class Name200(Enum):
+    PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
+
+
+class ScalarSchema16(BaseModel):
+    name: Optional[Name200] = None
+    value: float
+
+
+class Name201(Enum):
+    hartree_fock = "hartree_fock"
+
+
+class ScalarSchema17(BaseModel):
+    name: Optional[Name201] = None
+    value: float
+
+
+class Name202(Enum):
+    total_energy_contributions = "total_energy_contributions"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class TotalEnergyContributionsSchema(BaseModel):
+    temperatureEntropy: Optional[ScalarSchema] = Field(None, title="scalar schema")
+    """
+    product of temperature and configurational entropy
+    """
+    harrisFoulkes: Optional[ScalarSchema6] = Field(None, title="scalar schema")
+    """
+    non self-consitent energy based on an input charge density
+    """
+    oneElectron: Optional[ScalarSchema7] = Field(None, title="scalar schema")
+    """
+    kinetic + pseudopotential energy
+    """
+    hartree: Optional[ScalarSchema8] = Field(None, title="scalar schema")
+    """
+    energy due to coulomb potential
+    """
+    exchange: Optional[ScalarSchema9] = Field(None, title="scalar schema")
+    """
+    exchange energy
+    """
+    exchangeCorrelation: Optional[ScalarSchema10] = Field(None, title="scalar schema")
+    """
+    exchange and correlation energy per particle
+    """
+    ewald: Optional[ScalarSchema11] = Field(None, title="scalar schema")
+    """
+    summation of interaction energies at long length scales due to coloumbic interactions
+    """
+    alphaZ: Optional[ScalarSchema12] = Field(None, title="scalar schema")
+    """
+    divergent electrostatic ion interaction in compensating electron gas
+    """
+    atomicEnergy: Optional[ScalarSchema13] = Field(None, title="scalar schema")
+    """
+    kinetic energy of wavefunctions in the atomic limit
+    """
+    eigenvalues: Optional[ScalarSchema14] = Field(None, title="scalar schema")
+    """
+    sum of one electron energies of kinetic, electrostatic, and exchange correlation
+    """
+    PAWDoubleCounting2: Optional[ScalarSchema15] = Field(None, title="scalar schema")
+    """
+    double counting correction 2
+    """
+    PAWDoubleCounting3: Optional[ScalarSchema16] = Field(None, title="scalar schema")
+    """
+    double counting correction 3
+    """
+    hartreeFock: Optional[ScalarSchema17] = Field(None, title="scalar schema")
+    """
+    hartree-fock contribution
+    """
+    name: Optional[Name202] = None
+    units: Optional[Units] = None

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

@@ -0,0 +1,75 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/non_scalar/vibrational_spectrum.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Label(Enum):
+    frequency = "frequency"
+    wavenumber = "wavenumber"
+
+
+class Units(Enum):
+    cm_1 = "cm-1"
+    THz = "THz"
+    meV = "meV"
+
+
+class AxisSchema(BaseModel):
+    label: Label
+    """
+    label of an axis object
+    """
+    units: Optional[Units] = None
+    """
+    units for an axis
+    """
+
+
+class Label19(Enum):
+    Intensity = "Intensity"
+    Absorbance = "Absorbance"
+    Absorption_coefficient = "Absorption coefficient"
+
+
+class Units65(Enum):
+    field_debye_angstrom__2 = "(debye/angstrom)^2"
+    km_mol = "km/mol"
+    m_mol = "m/mol"
+    a_u_ = "a.u."
+
+
+class AxisSchema20(BaseModel):
+    label: Label19
+    """
+    label of an axis object
+    """
+    units: Optional[Units65] = None
+    """
+    units for an axis
+    """
+
+
+class Name(Enum):
+    vibrational_spectrum = "vibrational_spectrum"
+
+
+class VibrationalSpectrumSchema(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
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")

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

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5

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

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/electron_affinity.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    electron_affinity = "electron_affinity"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units17(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class ElectronAffinitySchema(BaseModel):
+    name: Name
+    units: Union[Units, Units17]
+    value: float

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

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/fermi_energy.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    fermi_energy = "fermi_energy"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units24(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class FermiEnergySchema(BaseModel):
+    name: Name
+    units: Union[Units, Units24]
+    value: float

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

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/formation_energy.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    formation_energy = "formation_energy"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units26(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class FormationEnergySchema(BaseModel):
+    name: Name
+    units: Union[Units, Units26]
+    value: float