mat3ra-esse 2024.4.8.post0__py3-none-any.whl → 2024.4.8.post2__py3-none-any.whl

mat3ra/esse/models/models_directory/hybrid.py

@@ -0,0 +1,213 @@
+# 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
+    """

mat3ra/esse/models/models_directory/lda.py

@@ -0,0 +1,218 @@
+# 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
+    """

mat3ra/esse/models/models_directory/legacy/__init__.py

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

mat3ra/esse/models/models_directory/legacy/dft.py

@@ -0,0 +1,170 @@
+# 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

mat3ra/esse/models/models_directory/legacy/ml.py

@@ -0,0 +1,52 @@
+# 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")

mat3ra/esse/models/models_directory/legacy/unknown.py

@@ -0,0 +1,52 @@
+# 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")