@mat3ra/esse 2024.4.8-0 → 2024.4.8-2

package/dist/py/properties_directory/non_scalar/phonon_dispersions.py

@@ -1,79 +0,0 @@
-# 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")

package/dist/py/properties_directory/non_scalar/phonon_dos.py

@@ -1,71 +0,0 @@
-# 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")

package/dist/py/properties_directory/non_scalar/potential_profile.py

@@ -1,69 +0,0 @@
-# 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")

package/dist/py/properties_directory/non_scalar/reaction_energy_profile.py

@@ -1,69 +0,0 @@
-# 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")

package/dist/py/properties_directory/non_scalar/stress_tensor.py

@@ -1,31 +0,0 @@
-# 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

package/dist/py/properties_directory/non_scalar/total_energy_contributions.py

@@ -1,198 +0,0 @@
-# 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

package/dist/py/properties_directory/non_scalar/vibrational_spectrum.py

@@ -1,75 +0,0 @@
-# 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")

package/dist/py/properties_directory/scalar/__init__.py

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

package/dist/py/properties_directory/scalar/electron_affinity.py

@@ -1,34 +0,0 @@
-# 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

package/dist/py/properties_directory/scalar/fermi_energy.py

@@ -1,34 +0,0 @@
-# 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

package/dist/py/properties_directory/scalar/formation_energy.py

@@ -1,34 +0,0 @@
-# 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