@mat3ra/esse 2024.4.8-0 → 2024.4.8-2

package/dist/py/material/__init__.py

@@ -1,420 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Any, Dict, List, Optional, Union
-
-from pydantic import BaseModel, Field, RootModel, confloat
-from typing_extensions import Literal
-
-
-class AtomicElements(BaseModel):
-    id: float
-    value: str
-    occurrence: Optional[float] = None
-    """
-    Occurrence is for fractional occupations
-    """
-    oxidationState: Optional[float] = None
-
-
-class Label(BaseModel):
-    id: Optional[float] = None
-    value: Optional[float] = None
-
-
-class AtomicCoordinate(BaseModel):
-    id: Optional[float] = None
-    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
-
-
-class AtomicId(BaseModel):
-    id: Optional[int] = None
-    """
-    integer id of this entry
-    """
-
-
-class BondType(Enum):
-    single = "single"
-    double = "double"
-    triple = "triple"
-    quadruple = "quadruple"
-    aromatic = "aromatic"
-    tautomeric = "tautomeric"
-    dative = "dative"
-    other = "other"
-
-
-class BondsSchemaItem(BaseModel):
-    atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids")
-    """
-    indices of the two connected atoms
-    """
-    bondType: Optional[BondType] = None
-
-
-class BasisSchema(BaseModel):
-    elements: List[AtomicElements]
-    labels: Optional[List[Label]] = None
-    """
-    Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.
-    """
-    coordinates: List[AtomicCoordinate]
-    name: Optional[str] = None
-    units: Optional[str] = None
-    bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema")
-
-
-class Name(Enum):
-    lattice = "lattice"
-
-
-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 LatticeExplicitUnit(BaseModel):
-    alat: Optional[float] = 1
-    """
-    lattice parameter for fractional coordinates
-    """
-    units: Optional[Units] = None
-    a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
-    b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
-    c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
-
-
-class LatticeTypeSchema(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 Units41(BaseModel):
-    length: Optional[Length] = None
-    angle: Optional[Angle] = None
-
-
-class LatticeSchema(BaseModel):
-    name: Optional[Name] = None
-    vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit")
-    type: LatticeTypeSchema = Field(..., title="lattice type schema")
-    units: Optional[Units41] = None
-    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
-    """
-
-
-class Name128(Enum):
-    volume = "volume"
-
-
-class Units42(Enum):
-    angstrom_3 = "angstrom^3"
-
-
-class VolumeSchema(BaseModel):
-    name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units42] = None
-    value: float
-
-
-class Name129(Enum):
-    density = "density"
-
-
-class Units43(Enum):
-    g_cm_3 = "g/cm^3"
-
-
-class DensitySchema(BaseModel):
-    name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units43] = None
-    value: float
-
-
-class Units44(Enum):
-    angstrom = "angstrom"
-
-
-class ScalarSchema(BaseModel):
-    units: Optional[Units44] = None
-    value: float
-
-
-class Name130(Enum):
-    symmetry = "symmetry"
-
-
-class SymmetrySchema(BaseModel):
-    pointGroupSymbol: Optional[str] = None
-    """
-    point group symbol in Schoenflies notation
-    """
-    spaceGroupSymbol: Optional[str] = None
-    """
-    space group symbol in Hermann–Mauguin notation
-    """
-    tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema")
-    """
-    tolerance used for symmetry calculation
-    """
-    name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
-
-
-class Name131(Enum):
-    elemental_ratio = "elemental_ratio"
-
-
-class ElementalRatio(BaseModel):
-    name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
-    value: confloat(ge=0.0, le=1.0)
-    element: Optional[str] = None
-    """
-    the element this ratio is for
-    """
-
-
-class Name132(Enum):
-    p_norm = "p-norm"
-
-
-class PNorm(BaseModel):
-    name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
-    degree: Optional[int] = None
-    """
-    degree of the dimensionality of the norm
-    """
-    value: float
-
-
-class Name133(Enum):
-    inchi = "inchi"
-
-
-class InChIRepresentationSchema(BaseModel):
-    name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
-    value: str
-
-
-class Name134(Enum):
-    inchi_key = "inchi_key"
-
-
-class InChIKeyRepresentationSchema(BaseModel):
-    name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
-    value: str
-
-
-class DerivedPropertiesSchema(
-    RootModel[
-        Union[
-            VolumeSchema,
-            DensitySchema,
-            SymmetrySchema,
-            ElementalRatio,
-            PNorm,
-            InChIRepresentationSchema,
-            InChIKeyRepresentationSchema,
-        ]
-    ]
-):
-    root: Union[
-        VolumeSchema,
-        DensitySchema,
-        SymmetrySchema,
-        ElementalRatio,
-        PNorm,
-        InChIRepresentationSchema,
-        InChIKeyRepresentationSchema,
-    ] = Field(..., discriminator="name")
-
-
-class DatabaseSourceSchema(BaseModel):
-    id: Union[str, float]
-    """
-    ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32
-    """
-    source: str
-    """
-    Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
-    """
-    origin: bool
-    """
-    Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).
-    """
-    data: Optional[Dict[str, Any]] = None
-    """
-    Original response from external source.
-    """
-    doi: Optional[str] = None
-    """
-    Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
-    """
-    url: Optional[str] = None
-    """
-    The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers
-    """
-
-
-class FileSourceSchema(BaseModel):
-    extension: Optional[str] = None
-    """
-    file extension
-    """
-    filename: str
-    """
-    file name without extension
-    """
-    text: str
-    """
-    file content as raw text
-    """
-    hash: str
-    """
-    MD5 hash based on file content
-    """
-
-
-class Name135(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name135
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
-class MaterialSchema(BaseModel):
-    formula: Optional[str] = None
-    """
-    reduced chemical formula
-    """
-    unitCellFormula: Optional[str] = None
-    """
-    chemical formula based on the number of atoms of each element in the supercell
-    """
-    basis: BasisSchema = Field(..., title="basis schema")
-    lattice: LatticeSchema = Field(..., title="lattice schema")
-    derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema")
-    external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
-    """
-    information about a database source
-    """
-    src: Optional[FileSourceSchema] = Field(None, title="file source schema")
-    """
-    file source with the information inside
-    """
-    scaledHash: Optional[str] = None
-    """
-    Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
-    """
-    icsdId: Optional[int] = None
-    """
-    Corresponding ICSD id of the material
-    """
-    isNonPeriodic: Optional[bool] = None
-    """
-    Whether to work in the finite molecular picture (usually with atomic orbital basis)
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    name: Optional[str] = None
-    """
-    entity name
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-    metadata: Optional[Dict[str, Any]] = None

package/dist/py/material/conventional.py

@@ -1,13 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/conventional.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from typing import Any, Dict, Optional
-
-from pydantic import BaseModel
-
-
-class MaterialConventionalSchema(BaseModel):
-    conventional: Optional[Dict[str, Any]] = None

package/dist/py/method/__init__.py

@@ -1,28 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  method.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from typing import Any, Dict, Optional
-
-from pydantic import BaseModel
-
-
-class BaseMethod(BaseModel):
-    type: str
-    """
-    general type of this method, eg. `pseudopotential`
-    """
-    subtype: str
-    """
-    general subtype of this method, eg. `ultra-soft`
-    """
-    precision: Optional[Dict[str, Any]] = None
-    """
-    Object showing the actual possible precision based on theory and implementation
-    """
-    data: Optional[Dict[str, Any]] = None
-    """
-    additional data specific to method, eg. array of pseudopotentials
-    """

package/dist/py/method/categorized_method.py

@@ -1,86 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  method/categorized_method.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from typing import Any, Dict, List, Optional, Union
-
-from pydantic import BaseModel, Field
-
-
-class SlugifiedEntry(BaseModel):
-    name: str
-    """
-    descriptive human-readable name of entry
-    """
-    slug: str
-    """
-    machine-readable identifier
-    """
-
-
-class ReusableCategoriesSchema(BaseModel):
-    tier1: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier2: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-
-
-class CategorizedUnitMethod(BaseModel):
-    categories: Optional[ReusableCategoriesSchema] = Field(None, title="Reusable categories schema")
-    """
-    Used to categorize entities such as models and methods
-    """
-    parameters: Optional[Dict[str, Any]] = None
-    """
-    Instructive parameters defining the method
-    """
-    precision: Optional[Dict[str, Any]] = None
-    """
-    Object showing the actual possible precision based on theory and implementation
-    """
-    name: Optional[str] = None
-    """
-    entity name
-    """
-    path: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-    tags: Optional[List[str]] = None
-    """
-    entity tags
-    """
-
-
-class CategorizedMethod(BaseModel):
-    units: List[CategorizedUnitMethod]
-    name: Optional[str] = None
-    """
-    entity name
-    """
-    path: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-    tags: Optional[List[str]] = None
-    """
-    entity tags
-    """

package/dist/py/method/method_parameters.py

@@ -1,48 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  method/method_parameters.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional, Union
-
-from pydantic import BaseModel, Field, RootModel
-
-
-class BasisSlug(Enum):
-    cc_pvdz = "cc-pvdz"
-    cc_pvtz = "cc-pvtz"
-    cc_pvqz = "cc-pvqz"
-
-
-class MethodParameters(BaseModel):
-    basisSlug: Optional[BasisSlug] = None
-
-
-class BasisSlug3(Enum):
-    field_3_21G = "3-21G"
-    field_6_31G = "6-31G"
-    field_6_311G = "6-311G"
-
-
-class MethodParameters1(BaseModel):
-    basisSlug: Optional[BasisSlug3] = None
-
-
-class BasisSlug4(Enum):
-    sto_3g = "sto-3g"
-    sto_4g = "sto-4g"
-    sto_6g = "sto-6g"
-    def2_svp = "def2-svp"
-    def2_tzvp = "def2-tzvp"
-    def2_qzvp = "def2-qzvp"
-    cbs_qb3 = "cbs-qb3"
-
-
-class MethodParameters2(BaseModel):
-    basisSlug: Optional[BasisSlug4] = None
-
-
-class ESSE(RootModel[Union[MethodParameters, MethodParameters1, MethodParameters2]]):
-    root: Union[MethodParameters, MethodParameters1, MethodParameters2] = Field(..., title="MethodParameters")

package/dist/py/method/unit_method.py

@@ -1,70 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  method/unit_method.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from typing import Any, Dict, List, Optional, Union
-
-from pydantic import BaseModel, Field
-
-
-class SlugifiedEntry(BaseModel):
-    name: str
-    """
-    descriptive human-readable name of entry
-    """
-    slug: str
-    """
-    machine-readable identifier
-    """
-
-
-class ReusableCategoriesSchema(BaseModel):
-    tier1: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier2: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-
-
-class CategorizedUnitMethod(BaseModel):
-    categories: Optional[ReusableCategoriesSchema] = Field(None, title="Reusable categories schema")
-    """
-    Used to categorize entities such as models and methods
-    """
-    parameters: Optional[Dict[str, Any]] = None
-    """
-    Instructive parameters defining the method
-    """
-    precision: Optional[Dict[str, Any]] = None
-    """
-    Object showing the actual possible precision based on theory and implementation
-    """
-    name: Optional[str] = None
-    """
-    entity name
-    """
-    path: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-    tags: Optional[List[str]] = None
-    """
-    entity tags
-    """

package/dist/py/methods_category/mathematical/__init__.py

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