mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post3__py3-none-any.whl

mat3ra/esse/models/models_directory/double_hybrid.py

@@ -0,0 +1,205 @@
+# 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
+    """

mat3ra/esse/models/models_directory/gga.py

@@ -0,0 +1,219 @@
+# 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
+    """

mat3ra/esse/models/models_directory/gw.py

@@ -0,0 +1,272 @@
+# 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
+    """