mat3ra-esse 2025.6.14.post0__py3-none-any.whl → 2025.6.30.post0__py3-none-any.whl

mat3ra/esse/models/methods_directory/physical/psp/file_data_item/__init__.py

@@ -1,111 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  methods_directory/physical/psp/file_data_item.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional
-
-from pydantic import BaseModel, ConfigDict, Field, confloat, conint, constr
-
-from ..Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e import (
-    g,
-)
-
-
-class Type(Enum):
-    us = "us"
-    nc = "nc"
-    nc_fr = "nc-fr"
-    paw = "paw"
-    coulomb = "coulomb"
-
-
-class ExchangeCorrelation(BaseModel):
-    approximation: Optional[str] = None
-    """
-    DFT approximation
-    """
-    functional: Optional[str] = None
-    """
-    Exchange correlation functional
-    """
-    path: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-
-
-class AtomicOrbitalSchema(BaseModel):
-    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
-    orbitalIndex: Optional[conint(ge=1)] = None
-    principalNumber: Optional[conint(ge=1, le=7)] = None
-    angularMomentum: Optional[conint(ge=0, le=3)] = None
-    occupation: Optional[confloat(ge=0.0, le=14.0)] = None
-    """
-    Shell occupation
-    """
-
-
-class Name(Enum):
-    pseudopotential = "pseudopotential"
-
-
-class Cutoffs(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    wavefunction: Optional[List[g.FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs]] = None
-    """
-    Energy cutoff values for wavefunction plane wave expansion.
-    """
-    density: Optional[List[g.FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs]] = None
-    """
-    Energy cutoff values for charge density plane wave expansion.
-    """
-
-
-class FileDataItem(BaseModel):
-    element: str
-    """
-    chemical element
-    """
-    hash: Optional[str] = None
-    """
-    MD5 hash of the pseudopotential file
-    """
-    type: Type
-    source: str
-    """
-    explains where this came from
-    """
-    version: Optional[str] = None
-    """
-    explains the version of where this came from
-    """
-    exchangeCorrelation: ExchangeCorrelation
-    valenceConfiguration: Optional[List[AtomicOrbitalSchema]] = None
-    """
-    contains pseudo orbital information, including orbital names and occupations
-    """
-    path: str
-    """
-    location of the pseudopotential file on filesystem
-    """
-    apps: List[str]
-    """
-    The names of the simulation engines that can use this pseudopotential, e.g. espresso
-    """
-    filename: Optional[str] = None
-    """
-    filename of pseudopotential file on filesystem
-    """
-    name: Optional[Name] = None
-    """
-    name of the data category
-    """
-    cutoffs: Optional[Cutoffs] = None
-    """
-    Suggested cutoff values for wave function and charge density.
-    """

mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py

@@ -1,74 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  properties_directory/structural/lattice/lattice_bravais.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel, Field
-
-
-class LatticeTypeEnum(Enum):
-    CUB = "CUB"
-    BCC = "BCC"
-    FCC = "FCC"
-    TET = "TET"
-    MCL = "MCL"
-    ORC = "ORC"
-    ORCC = "ORCC"
-    ORCF = "ORCF"
-    ORCI = "ORCI"
-    HEX = "HEX"
-    BCT = "BCT"
-    TRI = "TRI"
-    MCLC = "MCLC"
-    RHL = "RHL"
-
-
-class Length(Enum):
-    angstrom = "angstrom"
-    bohr = "bohr"
-
-
-class Angle(Enum):
-    degree = "degree"
-    radian = "radian"
-
-
-class LatticeUnitsSchema(BaseModel):
-    length: Optional[Length] = "angstrom"
-    angle: Optional[Angle] = "degree"
-
-
-class LatticeImplicitSchema(BaseModel):
-    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
-    units: Optional[LatticeUnitsSchema] = Field(
-        default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
-        title="Lattice units schema",
-    )
-    a: float
-    """
-    length of the first lattice vector
-    """
-    b: float
-    """
-    length of the second lattice vector
-    """
-    c: float
-    """
-    length of the third lattice vector
-    """
-    alpha: float
-    """
-    angle between first and second lattice vector
-    """
-    beta: float
-    """
-    angle between second and third lattice vector
-    """
-    gamma: float
-    """
-    angle between first and third lattice vector
-    """

mat3ra/esse/models/property/base/__init__.py

@@ -1,200 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  property/base.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Any, Dict, List, Optional
-
-from pydantic import BaseModel, Field
-
-from ..The_source_of_a_property import (
-    field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc,
-)
-
-
-class Type(Enum):
-    experiment = "experiment"
-
-
-class ExperimentAuthorSchema(BaseModel):
-    first: str
-    middle: Optional[str] = None
-    last: str
-    affiliation: Optional[str] = None
-
-
-class ScalarItem(BaseModel):
-    value: Optional[str] = None
-
-
-class ConditionSchema(BaseModel):
-    units: Optional[str] = None
-    """
-    condition unit
-    """
-    scalar: Optional[List[ScalarItem]] = None
-    """
-    array of condition values
-    """
-    name: str
-    """
-    human-readable name of the condition
-    """
-
-
-class LocationSchema(BaseModel):
-    latitude: float
-    """
-    location latitude
-    """
-    longitude: float
-    """
-    location longitude
-    """
-
-
-class Type5(Enum):
-    literature = "literature"
-
-
-class PagesSchema(BaseModel):
-    start: str
-    end: Optional[str] = None
-
-
-class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type5] = None
-    doi: Optional[str] = None
-    """
-    Digital Object Identifier of the reference.
-    """
-    isbn: Optional[str] = None
-    """
-    International Standard Book Number of the reference.
-    """
-    issn: Optional[str] = None
-    """
-    International Standard Serial Number of the reference.
-    """
-    url: Optional[str] = None
-    """
-    Internet address of the reference.
-    """
-    title: Optional[str] = None
-    """
-    Title of the work.
-    """
-    publisher: Optional[str] = None
-    """
-    Publisher of the work.
-    """
-    journal: Optional[str] = None
-    """
-    Journal in which the work appeared.
-    """
-    volume: Optional[str] = None
-    """
-    Volume of the series in which the work appeared.
-    """
-    year: Optional[str] = None
-    """
-    Year in which the reference was published.
-    """
-    issue: Optional[str] = None
-    """
-    Issue of the collection in which the work appeared.
-    """
-    pages: Optional[PagesSchema] = Field(None, title="pages schema")
-    """
-    Start and end pages of the work.
-    """
-    authors: Optional[List[ExperimentAuthorSchema]] = None
-    """
-    List of authors of the work.
-    """
-    editors: Optional[List[ExperimentAuthorSchema]] = None
-    """
-    List of editors of the work.
-    """
-    reference: Optional[List[Dict[str, Any]]] = None
-    """
-    References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
-    """
-
-
-class InfoForCharacteristicObtainedByExperiment(BaseModel):
-    type: Optional[Type] = None
-    authors: List[ExperimentAuthorSchema]
-    """
-    experiment authors
-    """
-    title: str
-    """
-    experiment title
-    """
-    method: str
-    """
-    method used in experiment
-    """
-    conditions: List[ConditionSchema]
-    location: Optional[LocationSchema] = Field(None, title="location schema")
-    timestamp: float
-    """
-    epoch time.
-    """
-    note: Optional[str] = None
-    """
-    Note about experiment
-    """
-    references: Optional[List[LiteratureReferenceSchema]] = None
-    """
-    references to literature articles
-    """
-
-
-class SystemTag(Enum):
-    isRefined = "isRefined"
-    isBest = "isBest"
-
-
-class SchemaOfBaseMaterialSPreliminaryProperty(BaseModel):
-    slug: Optional[str] = None
-    """
-    property slug, e.g. total_energy
-    """
-    group: Optional[str] = None
-    """
-    property group, e.g. qe:dft:gga:pbe
-    """
-    data: Dict[str, Any]
-    """
-    container of the information, specific to each property
-    """
-    source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field(
-        ...,
-        title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.",
-    )
-    exabyteId: Optional[List[str]] = None
-    """
-    Id of the corresponding item in the entity bank that this property is obtained for
-    """
-    precision: Optional[Dict[str, Any]] = None
-    count: Optional[float] = None
-    """
-    total number of properties among which this property is the best.
-    """
-    systemTags: Optional[List[SystemTag]] = None
-    """
-    property system tags, marks property system characteristics, values refined or best (could be both)
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """

mat3ra/esse/models/property/meta/__init__.py

@@ -1,200 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  property/meta.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Any, Dict, List, Optional
-
-from pydantic import BaseModel, Field
-
-from ..The_source_of_a_property import (
-    field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc,
-)
-
-
-class Type(Enum):
-    experiment = "experiment"
-
-
-class ExperimentAuthorSchema(BaseModel):
-    first: str
-    middle: Optional[str] = None
-    last: str
-    affiliation: Optional[str] = None
-
-
-class ScalarItem(BaseModel):
-    value: Optional[str] = None
-
-
-class ConditionSchema(BaseModel):
-    units: Optional[str] = None
-    """
-    condition unit
-    """
-    scalar: Optional[List[ScalarItem]] = None
-    """
-    array of condition values
-    """
-    name: str
-    """
-    human-readable name of the condition
-    """
-
-
-class LocationSchema(BaseModel):
-    latitude: float
-    """
-    location latitude
-    """
-    longitude: float
-    """
-    location longitude
-    """
-
-
-class Type56(Enum):
-    literature = "literature"
-
-
-class PagesSchema(BaseModel):
-    start: str
-    end: Optional[str] = None
-
-
-class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type56] = None
-    doi: Optional[str] = None
-    """
-    Digital Object Identifier of the reference.
-    """
-    isbn: Optional[str] = None
-    """
-    International Standard Book Number of the reference.
-    """
-    issn: Optional[str] = None
-    """
-    International Standard Serial Number of the reference.
-    """
-    url: Optional[str] = None
-    """
-    Internet address of the reference.
-    """
-    title: Optional[str] = None
-    """
-    Title of the work.
-    """
-    publisher: Optional[str] = None
-    """
-    Publisher of the work.
-    """
-    journal: Optional[str] = None
-    """
-    Journal in which the work appeared.
-    """
-    volume: Optional[str] = None
-    """
-    Volume of the series in which the work appeared.
-    """
-    year: Optional[str] = None
-    """
-    Year in which the reference was published.
-    """
-    issue: Optional[str] = None
-    """
-    Issue of the collection in which the work appeared.
-    """
-    pages: Optional[PagesSchema] = Field(None, title="pages schema")
-    """
-    Start and end pages of the work.
-    """
-    authors: Optional[List[ExperimentAuthorSchema]] = None
-    """
-    List of authors of the work.
-    """
-    editors: Optional[List[ExperimentAuthorSchema]] = None
-    """
-    List of editors of the work.
-    """
-    reference: Optional[List[Dict[str, Any]]] = None
-    """
-    References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
-    """
-
-
-class InfoForCharacteristicObtainedByExperiment(BaseModel):
-    type: Optional[Type] = None
-    authors: List[ExperimentAuthorSchema]
-    """
-    experiment authors
-    """
-    title: str
-    """
-    experiment title
-    """
-    method: str
-    """
-    method used in experiment
-    """
-    conditions: List[ConditionSchema]
-    location: Optional[LocationSchema] = Field(None, title="location schema")
-    timestamp: float
-    """
-    epoch time.
-    """
-    note: Optional[str] = None
-    """
-    Note about experiment
-    """
-    references: Optional[List[LiteratureReferenceSchema]] = None
-    """
-    references to literature articles
-    """
-
-
-class SystemTag(Enum):
-    isRefined = "isRefined"
-    isBest = "isBest"
-
-
-class SchemaOfMaterialSMetaProperties(BaseModel):
-    slug: Optional[str] = None
-    """
-    property slug, e.g. total_energy
-    """
-    group: Optional[str] = None
-    """
-    property group, e.g. qe:dft:gga:pbe
-    """
-    data: Dict[str, Any]
-    """
-    container of the information, specific to each property
-    """
-    source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field(
-        ...,
-        title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.",
-    )
-    exabyteId: Optional[List[str]] = None
-    """
-    Id of the corresponding item in the entity bank that this property is obtained for
-    """
-    precision: Optional[Dict[str, Any]] = None
-    count: Optional[float] = None
-    """
-    total number of properties among which this property is the best.
-    """
-    systemTags: Optional[List[SystemTag]] = None
-    """
-    property system tags, marks property system characteristics, values refined or best (could be both)
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """