mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post2__py3-none-any.whl

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

@@ -0,0 +1,30 @@
+# 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

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

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

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

@@ -0,0 +1,83 @@
+# 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")

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

@@ -0,0 +1,64 @@
+# 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

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

@@ -0,0 +1,92 @@
+# 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")

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

@@ -0,0 +1,63 @@
+# 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")

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

@@ -0,0 +1,97 @@
+# 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")

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

@@ -0,0 +1,40 @@
+# 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

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

@@ -0,0 +1,64 @@
+# 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
+    """

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

@@ -0,0 +1,40 @@
+# 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

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

@@ -0,0 +1,54 @@
+# 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

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

@@ -0,0 +1,54 @@
+# 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