@mat3ra/esse 2024.4.8-0 → 2024.4.8-2

package/dist/py/properties_directory/elemental/ionization_potential.py

@@ -1,30 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/elemental/ionization_potential.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel
-
-
-class Name(Enum):
-    ionization_potential = "ionization_potential"
-
-
-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 IonizationPotential(BaseModel):
-    name: Optional[Name] = None
-    units: Optional[Units] = None
-    value: float

package/dist/py/properties_directory/non_scalar/__init__.py

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

package/dist/py/properties_directory/non_scalar/average_potential_profile.py

@@ -1,83 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/average_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 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 Label1(Enum):
-    energy = "energy"
-
-
-class Units4(Enum):
-    kJ_mol = "kJ/mol"
-    eV = "eV"
-    J_mol = "J/mol"
-    hartree = "hartree"
-    cm_1 = "cm-1"
-    rydberg = "rydberg"
-    eV_atom = "eV/atom"
-
-
-class AxisSchema3(BaseModel):
-    label: Label1
-    """
-    label of an axis object
-    """
-    units: Optional[Units4] = None
-    """
-    units for an axis
-    """
-
-
-class Name(Enum):
-    average_potential_profile = "average_potential_profile"
-
-
-class AveragePotentialProfileSchema(BaseModel):
-    xAxis: AxisSchema = Field(..., title="axis schema")
-    yAxis: AxisSchema3 = 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/band_gaps.py

@@ -1,64 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/band_gaps.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional
-
-from pydantic import BaseModel, Field
-
-
-class Name(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"
-    rydberg = "rydberg"
-    eV_atom = "eV/atom"
-
-
-class BandGapSchema(BaseModel):
-    kpointConduction: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
-    kpointValence: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
-    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 Eigenvalue1(BaseModel):
-    spin: Optional[float] = None
-    energies: Optional[List] = None
-    occupations: Optional[List] = None
-
-
-class Eigenvalue(BaseModel):
-    kpoint: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
-    weight: Optional[float] = None
-    eigenvalues: Optional[List[Eigenvalue1]] = None
-
-
-class BandGapsSchema(BaseModel):
-    name: Name
-    values: Optional[List[BandGapSchema]] = None
-    eigenvalues: Optional[List[Eigenvalue]] = None

package/dist/py/properties_directory/non_scalar/band_structure.py

@@ -1,92 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/band_structure.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):
-    kpoints = "kpoints"
-
-
-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 Label3(Enum):
-    energy = "energy"
-
-
-class Units8(Enum):
-    kJ_mol = "kJ/mol"
-    eV = "eV"
-    J_mol = "J/mol"
-    hartree = "hartree"
-    cm_1 = "cm-1"
-    rydberg = "rydberg"
-    eV_atom = "eV/atom"
-
-
-class AxisSchema6(BaseModel):
-    label: Label3
-    """
-    label of an axis object
-    """
-    units: Optional[Units8] = None
-    """
-    units for an axis
-    """
-
-
-class Name(Enum):
-    band_structure = "band_structure"
-
-
-class SpinEnum(Enum):
-    number_0_5 = 0.5
-    number__0_5 = -0.5
-
-
-class BandStructureSchema(BaseModel):
-    xAxis: AxisSchema = Field(..., title="axis schema")
-    yAxis: AxisSchema6 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    spin: Optional[List[SpinEnum]] = None
-    """
-    spin of each band
-    """
-    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/charge_density_profile.py

@@ -1,63 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/charge_density_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 Label6(Enum):
-    charge_density = "charge density"
-
-
-class Units(Enum):
-    e_A = "e/A"
-
-
-class AxisSchema8(BaseModel):
-    label: Label6
-    """
-    label of an axis object
-    """
-    units: Optional[Units] = None
-    """
-    units for an axis
-    """
-
-
-class Name(Enum):
-    charge_density_profile = "charge_density_profile"
-
-
-class ChargeDensityProfileSchema(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
-    """
-    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/density_of_states.py

@@ -1,97 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/density_of_states.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional, Union
-
-from pydantic import BaseModel, Field, constr
-
-
-class Label(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 AxisSchema(BaseModel):
-    label: Label
-    """
-    label of an axis object
-    """
-    units: Optional[Units] = None
-    """
-    units for an axis
-    """
-
-
-class Label8(Enum):
-    density_of_states = "density of states"
-
-
-class Units12(Enum):
-    states_unitcell = "states/unitcell"
-
-
-class AxisSchema10(BaseModel):
-    label: Label8
-    """
-    label of an axis object
-    """
-    units: Optional[Units12] = None
-    """
-    units for an axis
-    """
-
-
-class Name(Enum):
-    density_of_states = "density_of_states"
-
-
-class Spin(Enum):
-    number_0_5 = 0.5
-    number__0_5 = -0.5
-
-
-class LegendItem(BaseModel):
-    element: Optional[str] = None
-    """
-    chemical element
-    """
-    index: Optional[int] = None
-    """
-    index inside sub-array of atoms of the same element type
-    """
-    electronicState: Optional[constr(pattern=r"^([1-5]{1})?(s|p|d|f|g).*$")] = None
-    """
-    electronic character and shell of PDOS, such as `1s` or `s`, or `total`
-    """
-    spin: Optional[Spin] = None
-    """
-    spin of the electronic state
-    """
-
-
-class DensityOfStatesSchema(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
-    """
-    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/dielectric_tensor.py

@@ -1,40 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/dielectric_tensor.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional
-
-from pydantic import BaseModel
-
-
-class Name(Enum):
-    dielectric_tensor = "dielectric_tensor"
-
-
-class Part(Enum):
-    real = "real"
-    imaginary = "imaginary"
-
-
-class DielectricTensor(BaseModel):
-    part: Part
-    """
-    Real or imaginary part of the dielectric tensor component
-    """
-    spin: Optional[float] = None
-    frequencies: List[float]
-    """
-    Frequencies
-    """
-    components: List[List[float]]
-    """
-    Matrix with 3 columns, e.g. x, y, z
-    """
-
-
-class DielectricTensorProperty(BaseModel):
-    name: Name
-    values: Optional[List[DielectricTensor]] = None

package/dist/py/properties_directory/non_scalar/file_content.py

@@ -1,64 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/file_content.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):
-    file_content = "file_content"
-
-
-class Filetype(Enum):
-    image = "image"
-    text = "text"
-    csv = "csv"
-
-
-class ObjectStorageContainerData(BaseModel):
-    CONTAINER: Optional[str] = None
-    """
-    Object storage container for the file
-    """
-    NAME: Optional[str] = None
-    """
-    Name of the file inside the object storage bucket
-    """
-    PROVIDER: Optional[str] = None
-    """
-    Object storage provider
-    """
-    REGION: Optional[str] = None
-    """
-    Region for the object container specified in Container
-    """
-    SIZE: Optional[int] = None
-    """
-    Size of the file in bytes
-    """
-    TIMESTAMP: Optional[str] = None
-    """
-    Unix timestamp showing when the file was last modified
-    """
-
-
-class FileContent(BaseModel):
-    name: Name
-    filetype: Optional[Filetype] = None
-    """
-    What kind of file this is, e.g. image / text
-    """
-    objectData: ObjectStorageContainerData = Field(..., title="Object Storage Container Data")
-    pathname: Optional[str] = None
-    """
-    Relative path to the directory that contains the file.
-    """
-    basename: Optional[str] = None
-    """
-    Basename of the file
-    """

package/dist/py/properties_directory/non_scalar/hubbard_u.py

@@ -1,40 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/hubbard_u.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional
-
-from pydantic import BaseModel, constr
-
-
-class Name(Enum):
-    hubbard_u = "hubbard_u"
-
-
-class Units(Enum):
-    eV = "eV"
-
-
-class AtomicDataPerOrbitalNumeric(BaseModel):
-    id: int
-    """
-    Site number or index in the lattice
-    """
-    atomicSpecies: constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")
-    """
-    Example: Co1, Mn
-    """
-    orbitalName: constr(pattern=r"^[1-7][sSpPdDfF]$")
-    value: float
-    """
-    Value related to a specific property, e.g., Hubbard U, V etc.
-    """
-
-
-class HubbardUParameters(BaseModel):
-    name: Name
-    units: Optional[Units] = None
-    values: Optional[List[AtomicDataPerOrbitalNumeric]] = None

package/dist/py/properties_directory/non_scalar/hubbard_v.py

@@ -1,54 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/hubbard_v.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional
-
-from pydantic import BaseModel, constr
-
-
-class Name(Enum):
-    hubbard_v = "hubbard_v"
-    hubbard_v_nn = "hubbard_v_nn"
-
-
-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 HubbardVParameters(BaseModel):
-    name: Name
-    units: Optional[Units] = None
-    values: Optional[List[AtomicDataPerOrbitalPairNumeric]] = None

package/dist/py/properties_directory/non_scalar/hubbard_v_nn.py

@@ -1,54 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/non_scalar/hubbard_v_nn.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional
-
-from pydantic import BaseModel, constr
-
-
-class Name(Enum):
-    hubbard_v = "hubbard_v"
-    hubbard_v_nn = "hubbard_v_nn"
-
-
-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 HubbardVParametersForNearestNeighbors(BaseModel):
-    name: Name
-    units: Optional[Units] = None
-    values: Optional[List[AtomicDataPerOrbitalPairNumeric]] = None