mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post2__py3-none-any.whl

mat3ra/esse/models/model/categorized_model.py

@@ -0,0 +1,211 @@
+# 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
+    """

mat3ra/esse/models/model/mixins/__init__.py

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

mat3ra/esse/models/model/mixins/dft/__init__.py

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

mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py

@@ -0,0 +1,18 @@
+# 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

mat3ra/esse/models/model/mixins/dft/enum_options.py

@@ -0,0 +1,13 @@
+# 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

mat3ra/esse/models/model/mixins/dft/gga_functional.py

@@ -0,0 +1,22 @@
+# 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

mat3ra/esse/models/model/mixins/dft/hybrid_functional.py

@@ -0,0 +1,19 @@
+# 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

mat3ra/esse/models/model/mixins/dft/lda_functional.py

@@ -0,0 +1,21 @@
+# 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

mat3ra/esse/models/model/mixins/dft/mgga_functional.py

@@ -0,0 +1,21 @@
+# 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

mat3ra/esse/models/model/mixins/dispersion_correction.py

@@ -0,0 +1,21 @@
+# 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

mat3ra/esse/models/model/mixins/enum_options.py

@@ -0,0 +1,13 @@
+# 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

mat3ra/esse/models/model/mixins/hubbard.py

@@ -0,0 +1,18 @@
+# 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

mat3ra/esse/models/model/mixins/spin_orbit_coupling.py

@@ -0,0 +1,16 @@
+# 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

mat3ra/esse/models/model/mixins/spin_polarization.py

@@ -0,0 +1,22 @@
+# 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

mat3ra/esse/models/model/model_parameters.py

@@ -0,0 +1,123 @@
+# 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")