@mat3ra/esse 2024.4.8-1 → 2024.4.8-2

package/dist/py/models_directory/hybrid.py

@@ -1,213 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  models_directory/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):
-    hybrid = "hybrid"
-
-
-class SlugifiedEntryOrSlug109(Enum):
-    ksdft = "ksdft"
-
-
-class SlugifiedEntryOrSlug110(Enum):
-    dft = "dft"
-
-
-class SlugifiedEntryOrSlug111(Enum):
-    qm = "qm"
-
-
-class SlugifiedEntryOrSlug112(Enum):
-    pb = "pb"
-
-
-class DFTHybridFunctionalCategorySchema(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, SlugifiedEntryOrSlug109]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug110]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug111]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug112]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-
-
-class Functional(Enum):
-    hse06 = "hse06"
-    b3lyp = "b3lyp"
-
-
-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 HubbardType(Enum):
-    u = "u"
-
-
-class HubbardModelMixin(BaseModel):
-    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 ModelHybridFunctional(BaseModel):
-    categories: DFTHybridFunctionalCategorySchema = Field(..., title="DFT hybrid functional category schema")
-    """
-    Used to categorize entities such as models and methods
-    """
-    parameters: Union[SpinOrbitCouplingMixin, DispersionCorrectionMixin, SpinPolarizationMixin, HubbardModelMixin] = (
-        Field(..., title="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/lda.py

@@ -1,218 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  models_directory/lda.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):
-    lda = "lda"
-
-
-class SlugifiedEntryOrSlug129(Enum):
-    ksdft = "ksdft"
-
-
-class SlugifiedEntryOrSlug130(Enum):
-    dft = "dft"
-
-
-class SlugifiedEntryOrSlug131(Enum):
-    qm = "qm"
-
-
-class SlugifiedEntryOrSlug132(Enum):
-    pb = "pb"
-
-
-class DFTLDAFunctionalCategorySchema(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, SlugifiedEntryOrSlug129]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug130]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug131]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug132]] = Field(None, title="slugified entry or slug")
-    """
-    contains either object with slugified entry or slug only as a string
-    """
-
-
-class Functional(Enum):
-    pz = "pz"
-
-
-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 ModelLocalDensityApproximation(BaseModel):
-    categories: DFTLDAFunctionalCategorySchema = Field(..., title="DFT LDA functional category schema")
-    """
-    Used to categorize entities such as models and methods
-    """
-    parameters: Union[SpinOrbitCouplingMixin, DispersionCorrectionMixin, SpinPolarizationMixin, HubbardModelMixin] = (
-        Field(..., title="LDA 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/legacy/__init__.py

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

package/dist/py/models_directory/legacy/dft.py

@@ -1,170 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  models_directory/legacy/dft.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Any, Dict, Optional, Union
-
-from pydantic import BaseModel, ConfigDict, Field, RootModel
-
-
-class Type(Enum):
-    dft = "dft"
-
-
-class Subtype(Enum):
-    lda = "lda"
-
-
-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
-    """
-
-
-class Functional(Enum):
-    pz = "pz"
-    pw = "pw"
-    vwn = "vwn"
-    other = "other"
-
-
-class LegacyModelDensityFunctionalTheory(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    type: Type
-    """
-    general type of the model, eg. `dft`
-    """
-    subtype: Subtype
-    """
-    general subtype of the model, eg. `lda`
-    """
-    method: BaseMethod = Field(..., title="base method")
-    functional: Optional[Functional] = None
-
-
-class Subtype1(Enum):
-    gga = "gga"
-
-
-class Functional1(Enum):
-    pbe = "pbe"
-    pbesol = "pbesol"
-    pw91 = "pw91"
-    other = "other"
-
-
-class LegacyModelDensityFunctionalTheory1(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    type: Type
-    """
-    general type of the model, eg. `dft`
-    """
-    subtype: Subtype1
-    """
-    general subtype of the model, eg. `lda`
-    """
-    method: BaseMethod = Field(..., title="base method")
-    functional: Optional[Functional1] = None
-
-
-class Subtype2(Enum):
-    hybrid = "hybrid"
-
-
-class Functional2(Enum):
-    b3lyp = "b3lyp"
-    hse06 = "hse06"
-
-
-class LegacyModelDensityFunctionalTheory2(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    type: Type
-    """
-    general type of the model, eg. `dft`
-    """
-    subtype: Subtype2
-    """
-    general subtype of the model, eg. `lda`
-    """
-    method: BaseMethod = Field(..., title="base method")
-    functional: Optional[Functional2] = None
-
-
-class ESSE(
-    RootModel[
-        Union[
-            LegacyModelDensityFunctionalTheory, LegacyModelDensityFunctionalTheory1, LegacyModelDensityFunctionalTheory2
-        ]
-    ]
-):
-    root: Union[
-        LegacyModelDensityFunctionalTheory, LegacyModelDensityFunctionalTheory1, LegacyModelDensityFunctionalTheory2
-    ] = Field(..., title="legacy model density functional theory")
-
-
-class Subtype3(Enum):
-    lda = "lda"
-
-
-class Functional3(Enum):
-    pz = "pz"
-    pw = "pw"
-    vwn = "vwn"
-    other = "other"
-
-
-class Lda(BaseModel):
-    subtype: Optional[Subtype3] = None
-    functional: Optional[Functional3] = None
-
-
-class Subtype4(Enum):
-    gga = "gga"
-
-
-class Functional4(Enum):
-    pbe = "pbe"
-    pbesol = "pbesol"
-    pw91 = "pw91"
-    other = "other"
-
-
-class Gga(BaseModel):
-    subtype: Optional[Subtype4] = None
-    functional: Optional[Functional4] = None
-
-
-class Subtype5(Enum):
-    hybrid = "hybrid"
-
-
-class Functional5(Enum):
-    b3lyp = "b3lyp"
-    hse06 = "hse06"
-
-
-class Hybrid(BaseModel):
-    subtype: Optional[Subtype5] = None
-    functional: Optional[Functional5] = None

package/dist/py/models_directory/legacy/ml.py

@@ -1,52 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  models_directory/legacy/ml.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Any, Dict, Optional
-
-from pydantic import BaseModel, ConfigDict, Field
-
-
-class Type(Enum):
-    ml = "ml"
-
-
-class Subtype(Enum):
-    re = "re"
-
-
-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
-    """
-
-
-class LegacyModelRegression(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    type: Type
-    """
-    general type of the model, eg. `dft`
-    """
-    subtype: Subtype
-    """
-    general subtype of the model, eg. `lda`
-    """
-    method: BaseMethod = Field(..., title="base method")

package/dist/py/models_directory/legacy/unknown.py

@@ -1,52 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  models_directory/legacy/unknown.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Any, Dict, Optional
-
-from pydantic import BaseModel, ConfigDict, Field
-
-
-class Type(Enum):
-    unknown = "unknown"
-
-
-class Subtype(Enum):
-    unknown = "unknown"
-
-
-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
-    """
-
-
-class LegacyModelUnknown(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    type: Type
-    """
-    general type of the model, eg. `dft`
-    """
-    subtype: Subtype
-    """
-    general subtype of the model, eg. `lda`
-    """
-    method: BaseMethod = Field(..., title="base method")