@mat3ra/esse 2024.4.8-0 → 2024.4.8-2

package/dist/py/model/categorized_model.py

@@ -1,211 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/categorized_model.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
-
-
-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
-    """
-
-
-class ReusableCategoriesSchema3(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 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 CategorizedModel(BaseModel):
-    method: CategorizedMethod = Field(..., title="categorized method")
-    categories: ReusableCategoriesSchema3 = Field(..., title="Reusable categories schema")
-    """
-    Used to categorize entities such as models and methods
-    """
-    parameters: Dict[str, Any]
-    """
-    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/model/mixins/__init__.py

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

package/dist/py/model/mixins/dft/__init__.py

@@ -1,5 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.25.5
-
-from __future__ import annotations

package/dist/py/model/mixins/dft/double_hybrid_functional.py

@@ -1,18 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/dft/double_hybrid_functional.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel
-
-
-class Functional(Enum):
-    b2plyp = "b2plyp"
-
-
-class DoubleHybridFunctionalMixin(BaseModel):
-    functional: Optional[Functional] = None

package/dist/py/model/mixins/dft/enum_options.py

@@ -1,13 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/dft/enum_options.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from typing import Any
-
-from pydantic import RootModel
-
-
-class ESSE(RootModel[Any]):
-    root: Any

package/dist/py/model/mixins/dft/gga_functional.py

@@ -1,22 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/dft/gga_functional.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel, ConfigDict
-
-
-class Functional(Enum):
-    pbe = "pbe"
-    pbesol = "pbesol"
-
-
-class GGAFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    functional: Optional[Functional] = None

package/dist/py/model/mixins/dft/hybrid_functional.py

@@ -1,19 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/dft/hybrid_functional.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel
-
-
-class Functional(Enum):
-    hse06 = "hse06"
-    b3lyp = "b3lyp"
-
-
-class HybridFunctionalMixin(BaseModel):
-    functional: Optional[Functional] = None

package/dist/py/model/mixins/dft/lda_functional.py

@@ -1,21 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/dft/lda_functional.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel, ConfigDict
-
-
-class Functional(Enum):
-    pz = "pz"
-
-
-class LDAFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    functional: Optional[Functional] = None

package/dist/py/model/mixins/dft/mgga_functional.py

@@ -1,21 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/dft/mgga_functional.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel, ConfigDict
-
-
-class Functional(Enum):
-    scan = "scan"
-
-
-class MetaGGAFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    functional: Optional[Functional] = None

package/dist/py/model/mixins/dispersion_correction.py

@@ -1,21 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/dispersion_correction.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel
-
-
-class DispersionCorrection(Enum):
-    dft_d2 = "dft-d2"
-    dft_d3 = "dft-d3"
-    xdm = "xdm"
-    ts = "ts"
-
-
-class DispersionCorrectionMixin(BaseModel):
-    dispersionCorrection: Optional[DispersionCorrection] = None

package/dist/py/model/mixins/enum_options.py

@@ -1,13 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/enum_options.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from typing import Any
-
-from pydantic import RootModel
-
-
-class ESSE(RootModel[Any]):
-    root: Any

package/dist/py/model/mixins/hubbard.py

@@ -1,18 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/hubbard.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel
-
-
-class HubbardType(Enum):
-    u = "u"
-
-
-class HubbardModelMixin(BaseModel):
-    hubbardType: Optional[HubbardType] = None

package/dist/py/model/mixins/spin_orbit_coupling.py

@@ -1,16 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/spin_orbit_coupling.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from typing import Optional
-
-from pydantic import BaseModel, ConfigDict
-
-
-class SpinOrbitCouplingMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    spinOrbitCoupling: Optional[bool] = None

package/dist/py/model/mixins/spin_polarization.py

@@ -1,22 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/mixins/spin_polarization.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel, ConfigDict
-
-
-class SpinPolarization(Enum):
-    collinear = "collinear"
-    non_collinear = "non-collinear"
-
-
-class SpinPolarizationMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    spinPolarization: Optional[SpinPolarization] = None

package/dist/py/model/model_parameters.py

@@ -1,123 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  model/model_parameters.json
-#   version:   0.25.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional, Union
-
-from pydantic import BaseModel, ConfigDict, Field, RootModel
-
-
-class HubbardType(Enum):
-    u = "u"
-
-
-class SpinPolarization(Enum):
-    collinear = "collinear"
-    non_collinear = "non-collinear"
-
-
-class DispersionCorrection(Enum):
-    dft_d2 = "dft-d2"
-    dft_d3 = "dft-d3"
-    xdm = "xdm"
-    ts = "ts"
-
-
-class Functional(Enum):
-    pz = "pz"
-
-
-class LDAFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    hubbardType: Optional[HubbardType] = None
-    spinPolarization: Optional[SpinPolarization] = None
-    spinOrbitCoupling: Optional[bool] = None
-    dispersionCorrection: Optional[DispersionCorrection] = None
-    functional: Optional[Functional] = None
-
-
-class Functional37(Enum):
-    pbe = "pbe"
-    pbesol = "pbesol"
-
-
-class GGAFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    hubbardType: Optional[HubbardType] = None
-    spinPolarization: Optional[SpinPolarization] = None
-    spinOrbitCoupling: Optional[bool] = None
-    dispersionCorrection: Optional[DispersionCorrection] = None
-    functional: Optional[Functional37] = None
-
-
-class Functional38(Enum):
-    scan = "scan"
-
-
-class MetaGGAFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    hubbardType: Optional[HubbardType] = None
-    spinPolarization: Optional[SpinPolarization] = None
-    spinOrbitCoupling: Optional[bool] = None
-    dispersionCorrection: Optional[DispersionCorrection] = None
-    functional: Optional[Functional38] = None
-
-
-class Functional39(Enum):
-    hse06 = "hse06"
-    b3lyp = "b3lyp"
-
-
-class HybridFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    hubbardType: Optional[HubbardType] = None
-    spinPolarization: Optional[SpinPolarization] = None
-    spinOrbitCoupling: Optional[bool] = None
-    dispersionCorrection: Optional[DispersionCorrection] = None
-    functional: Optional[Functional39] = None
-
-
-class Functional40(Enum):
-    b2plyp = "b2plyp"
-
-
-class DoubleHybridFunctionalMixin(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    hubbardType: Optional[HubbardType] = None
-    spinPolarization: Optional[SpinPolarization] = None
-    spinOrbitCoupling: Optional[bool] = None
-    dispersionCorrection: Optional[DispersionCorrection] = None
-    functional: Optional[Functional40] = None
-
-
-class ESSE(
-    RootModel[
-        Union[
-            LDAFunctionalMixin,
-            GGAFunctionalMixin,
-            MetaGGAFunctionalMixin,
-            HybridFunctionalMixin,
-            DoubleHybridFunctionalMixin,
-        ]
-    ]
-):
-    root: Union[
-        LDAFunctionalMixin,
-        GGAFunctionalMixin,
-        MetaGGAFunctionalMixin,
-        HybridFunctionalMixin,
-        DoubleHybridFunctionalMixin,
-    ] = Field(..., title="ModelParameters")