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

mat3ra/esse/models/model/model_without_method.py

@@ -0,0 +1,144 @@
+# generated by datamodel-codegen:
+#   filename:  model/model_without_method.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 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 ModelWithoutMethodSchemaBase(BaseModel):
+    categories: ReusableCategoriesSchema = 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/models_category/__init__.py

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

mat3ra/esse/models/models_category/enum_options.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/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/models_category/pb/__init__.py

@@ -0,0 +1,48 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    pb = "pb"
+
+
+class PhysicsBasedModelCategorySchema(BaseModel):
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = 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
+    """

mat3ra/esse/models/models_category/pb/enum_options.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/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/models_category/pb/qm/__init__.py

@@ -0,0 +1,52 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    qm = "qm"
+
+
+class SlugifiedEntryOrSlug223(Enum):
+    pb = "pb"
+
+
+class QuantumMechanicalCategorySchema(BaseModel):
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug223]] = 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
+    """

mat3ra/esse/models/models_category/pb/qm/abin/__init__.py

@@ -0,0 +1,56 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm/abin.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    abin = "abin"
+
+
+class SlugifiedEntryOrSlug1(Enum):
+    qm = "qm"
+
+
+class SlugifiedEntryOrSlug2(Enum):
+    pb = "pb"
+
+
+class AbInitioCategorySchema(BaseModel):
+    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug1]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug2]] = 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
+    """

mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm/abin/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/models_category/pb/qm/abin/gw.py

@@ -0,0 +1,66 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm/abin/gw.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    gw = "gw"
+
+
+class SlugifiedEntryOrSlug91(Enum):
+    g0w0 = "g0w0"
+    evgw0 = "evgw0"
+    evgw = "evgw"
+
+
+class SlugifiedEntryOrSlug92(Enum):
+    abin = "abin"
+
+
+class SlugifiedEntryOrSlug93(Enum):
+    qm = "qm"
+
+
+class SlugifiedEntryOrSlug94(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, SlugifiedEntryOrSlug91]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug92]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug93]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug94]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """

mat3ra/esse/models/models_category/pb/qm/dft/__init__.py

@@ -0,0 +1,56 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm/dft.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    dft = "dft"
+
+
+class SlugifiedEntryOrSlug40(Enum):
+    qm = "qm"
+
+
+class SlugifiedEntryOrSlug41(Enum):
+    pb = "pb"
+
+
+class DensityFunctionalTheoryCategorySchema(BaseModel):
+    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug40]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug41]] = 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
+    """

mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm/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/models_category/pb/qm/dft/ksdft/__init__.py

@@ -0,0 +1,60 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm/dft/ksdft.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    ksdft = "ksdft"
+
+
+class SlugifiedEntryOrSlug120(Enum):
+    dft = "dft"
+
+
+class SlugifiedEntryOrSlug121(Enum):
+    qm = "qm"
+
+
+class SlugifiedEntryOrSlug122(Enum):
+    pb = "pb"
+
+
+class KohnShamDFTCategorySchema(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
+    """
+    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug120]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug121]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug122]] = 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
+    """

mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py

@@ -0,0 +1,64 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm/dft/ksdft/double_hybrid.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, 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 SlugifiedEntryOrSlug54(Enum):
+    ksdft = "ksdft"
+
+
+class SlugifiedEntryOrSlug55(Enum):
+    dft = "dft"
+
+
+class SlugifiedEntryOrSlug56(Enum):
+    qm = "qm"
+
+
+class SlugifiedEntryOrSlug57(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, SlugifiedEntryOrSlug54]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug55]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug56]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug57]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """

mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm/dft/ksdft/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/models_category/pb/qm/dft/ksdft/gga.py

@@ -0,0 +1,64 @@
+# generated by datamodel-codegen:
+#   filename:  models_category/pb/qm/dft/ksdft/gga.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    gga = "gga"
+
+
+class SlugifiedEntryOrSlug81(Enum):
+    ksdft = "ksdft"
+
+
+class SlugifiedEntryOrSlug82(Enum):
+    dft = "dft"
+
+
+class SlugifiedEntryOrSlug83(Enum):
+    qm = "qm"
+
+
+class SlugifiedEntryOrSlug84(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, SlugifiedEntryOrSlug81]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug82]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug83]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug84]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """