@mat3ra/esse 2024.4.8-1 → 2024.4.8-2

package/dist/py/models_directory/double_hybrid.py

@@ -1,205 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  models_directory/double_hybrid.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, ConfigDict, Field
-
-
-class SlugifiedEntry(BaseModel):
-    name: str
-    """
-    descriptive human-readable name of entry
-    """
-    slug: str
-    """
-    machine-readable identifier
-    """
-
-
-class SlugifiedEntryOrSlug(Enum):
-    double_hybrid = "double-hybrid"
-
-
-class SlugifiedEntryOrSlug59(Enum):
-    ksdft = "ksdft"
-
-
-class SlugifiedEntryOrSlug60(Enum):
-    dft = "dft"
-
-
-class SlugifiedEntryOrSlug61(Enum):
-    qm = "qm"
-
-
-class SlugifiedEntryOrSlug62(Enum):
-    pb = "pb"
-
-
-class DFTDoubleHybridFunctionalCategorySchema(BaseModel):
-    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug59]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug60]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug61]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug62]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-
-
-class Functional(Enum):
-    b2plyp = "b2plyp"
-
-
-class SpinOrbitCouplingMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    functional: Optional[Functional] = None
-    spinOrbitCoupling: Optional[bool] = None
-
-
-class DispersionCorrection(Enum):
-    dft_d2 = "dft-d2"
-    dft_d3 = "dft-d3"
-    xdm = "xdm"
-    ts = "ts"
-
-
-class DispersionCorrectionMixin(BaseModel):
-    functional: Optional[Functional] = None
-    dispersionCorrection: Optional[DispersionCorrection] = None
-
-
-class SpinPolarization(Enum):
-    collinear = "collinear"
-    non_collinear = "non-collinear"
-
-
-class SpinPolarizationMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    functional: Optional[Functional] = None
-    spinPolarization: Optional[SpinPolarization] = None
-
-
-class Type(Enum):
-    literature = "literature"
-
-
-class PagesSchema(BaseModel):
-    start: str
-    end: Optional[str] = None
-
-
-class ExperimentAuthorSchema(BaseModel):
-    first: str
-    middle: Optional[str] = None
-    last: str
-    affiliation: Optional[str] = None
-
-
-class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type] = 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 ModelDoubleHybridFunctional(BaseModel):
-    categories: DFTDoubleHybridFunctionalCategorySchema = Field(
-        ..., title="DFT double hybrid functional category schema"
-    )
-    """
-    Used to categorize entities such as models and methods
-    """
-    parameters: Union[SpinOrbitCouplingMixin, DispersionCorrectionMixin, SpinPolarizationMixin] = Field(
-        ..., title="Double hybrid functional mixin"
-    )
-    """
-    Model parameters defined in-place or via model mixins
-    """
-    reference: Optional[LiteratureReferenceSchema] = Field(None, title="literature reference schema")
-    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/models_directory/gga.py

@@ -1,219 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  models_directory/gga.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, ConfigDict, Field
-
-
-class SlugifiedEntry(BaseModel):
-    name: str
-    """
-    descriptive human-readable name of entry
-    """
-    slug: str
-    """
-    machine-readable identifier
-    """
-
-
-class SlugifiedEntryOrSlug(Enum):
-    gga = "gga"
-
-
-class SlugifiedEntryOrSlug86(Enum):
-    ksdft = "ksdft"
-
-
-class SlugifiedEntryOrSlug87(Enum):
-    dft = "dft"
-
-
-class SlugifiedEntryOrSlug88(Enum):
-    qm = "qm"
-
-
-class SlugifiedEntryOrSlug89(Enum):
-    pb = "pb"
-
-
-class DFTGGAFunctionalCategorySchema(BaseModel):
-    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug86]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug87]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug88]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug89]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-
-
-class Functional(Enum):
-    pbe = "pbe"
-    pbesol = "pbesol"
-
-
-class SpinOrbitCouplingMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    functional: Optional[Functional] = None
-    spinOrbitCoupling: Optional[bool] = None
-
-
-class DispersionCorrection(Enum):
-    dft_d2 = "dft-d2"
-    dft_d3 = "dft-d3"
-    xdm = "xdm"
-    ts = "ts"
-
-
-class DispersionCorrectionMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    functional: Optional[Functional] = None
-    dispersionCorrection: Optional[DispersionCorrection] = None
-
-
-class SpinPolarization(Enum):
-    collinear = "collinear"
-    non_collinear = "non-collinear"
-
-
-class SpinPolarizationMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    functional: Optional[Functional] = None
-    spinPolarization: Optional[SpinPolarization] = None
-
-
-class HubbardType(Enum):
-    u = "u"
-
-
-class HubbardModelMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    functional: Optional[Functional] = None
-    hubbardType: Optional[HubbardType] = None
-
-
-class Type(Enum):
-    literature = "literature"
-
-
-class PagesSchema(BaseModel):
-    start: str
-    end: Optional[str] = None
-
-
-class ExperimentAuthorSchema(BaseModel):
-    first: str
-    middle: Optional[str] = None
-    last: str
-    affiliation: Optional[str] = None
-
-
-class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type] = 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 ModelGeneralizedGradientApproximation(BaseModel):
-    categories: DFTGGAFunctionalCategorySchema = Field(..., title="DFT GGA functional category schema")
-    """
-    Used to categorize entities such as models and methods
-    """
-    parameters: Union[SpinOrbitCouplingMixin, DispersionCorrectionMixin, SpinPolarizationMixin, HubbardModelMixin] = (
-        Field(..., title="GGA functional mixin")
-    )
-    """
-    Model parameters defined in-place or via model mixins
-    """
-    reference: Optional[LiteratureReferenceSchema] = Field(None, title="literature reference schema")
-    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/models_directory/gw.py

@@ -1,272 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  models_directory/gw.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, ConfigDict, Field
-
-
-class SlugifiedEntry(BaseModel):
-    name: str
-    """
-    descriptive human-readable name of entry
-    """
-    slug: str
-    """
-    machine-readable identifier
-    """
-
-
-class SlugifiedEntryOrSlug(Enum):
-    gw = "gw"
-
-
-class SlugifiedEntryOrSlug96(Enum):
-    g0w0 = "g0w0"
-    evgw0 = "evgw0"
-    evgw = "evgw"
-
-
-class SlugifiedEntryOrSlug97(Enum):
-    abin = "abin"
-
-
-class SlugifiedEntryOrSlug98(Enum):
-    qm = "qm"
-
-
-class SlugifiedEntryOrSlug99(Enum):
-    pb = "pb"
-
-
-class GWCategorySchema(BaseModel):
-    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug96]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug97]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug98]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug99]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-
-
-class SpinPolarization(Enum):
-    collinear = "collinear"
-    non_collinear = "non-collinear"
-
-
-class Functional(Enum):
-    pz = "pz"
-
-
-class LDAFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    require: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-    spinPolarization: Optional[SpinPolarization] = None
-    functional: Optional[Functional] = None
-
-
-class Functional16(Enum):
-    pbe = "pbe"
-    pbesol = "pbesol"
-
-
-class GGAFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    require: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-    spinPolarization: Optional[SpinPolarization] = None
-    functional: Optional[Functional16] = None
-
-
-class Functional17(Enum):
-    scan = "scan"
-
-
-class MetaGGAFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    require: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-    spinPolarization: Optional[SpinPolarization] = None
-    functional: Optional[Functional17] = None
-
-
-class Functional18(Enum):
-    pz = "pz"
-
-
-class LDAFunctionalMixin1(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    require: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-    spinOrbitCoupling: Optional[bool] = None
-    functional: Optional[Functional18] = None
-
-
-class Functional19(Enum):
-    pbe = "pbe"
-    pbesol = "pbesol"
-
-
-class GGAFunctionalMixin2(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    require: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-    spinOrbitCoupling: Optional[bool] = None
-    functional: Optional[Functional19] = None
-
-
-class Functional20(Enum):
-    scan = "scan"
-
-
-class MetaGGAFunctionalMixin1(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    require: Optional[str] = Field(None, title="category path schema")
-    """
-    TODO: Use regex once schema draft version has been updated
-    """
-    spinOrbitCoupling: Optional[bool] = None
-    functional: Optional[Functional20] = None
-
-
-class Type(Enum):
-    literature = "literature"
-
-
-class PagesSchema(BaseModel):
-    start: str
-    end: Optional[str] = None
-
-
-class ExperimentAuthorSchema(BaseModel):
-    first: str
-    middle: Optional[str] = None
-    last: str
-    affiliation: Optional[str] = None
-
-
-class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type] = 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 ModelGwApproximation(BaseModel):
-    categories: GWCategorySchema = Field(..., title="GW category schema")
-    """
-    Used to categorize entities such as models and methods
-    """
-    parameters: Union[
-        Union[LDAFunctionalMixin, GGAFunctionalMixin, MetaGGAFunctionalMixin],
-        Union[LDAFunctionalMixin1, GGAFunctionalMixin2, MetaGGAFunctionalMixin1],
-    ]
-    """
-    Model parameters defined in-place or via model mixins
-    """
-    reference: Optional[LiteratureReferenceSchema] = Field(None, title="literature reference schema")
-    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
-    """