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

mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py

@@ -0,0 +1,21 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_data/per_orbital.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, constr
+
+
+class AtomicDataPerOrbital(BaseModel):
+    id: Optional[int] = None
+    """
+    Site number or index in the lattice
+    """
+    atomicSpecies: Optional[constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")] = None
+    """
+    Example: Co1, Mn
+    """
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None

mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_data/per_orbital_pair.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, constr
+
+
+class AtomicDataPerOrbitalPair(BaseModel):
+    id: Optional[int] = None
+    """
+    Site number or index in the lattice
+    """
+    id2: Optional[int] = None
+    """
+    Site number or index in the lattice of second site
+    """
+    atomicSpecies: Optional[constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")] = None
+    """
+    Example: Co1, Mn
+    """
+    atomicSpecies2: Optional[constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")] = None
+    """
+    Example: Co2, O
+    """
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalName2: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    distance: Optional[float] = None
+    """
+    Distance between two sites in Bohr.
+    """

mat3ra/esse/models/core/reusable/atomic_data/value_number.py

@@ -0,0 +1,16 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_data/value_number.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class AtomicDataNumericProperties(BaseModel):
+    value: Optional[float] = None
+    """
+    Value related to a specific property, e.g., Hubbard U, V etc.
+    """

mat3ra/esse/models/core/reusable/atomic_data/value_string.py

@@ -0,0 +1,16 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_data/value_string.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class AtomicDataStringProperties(BaseModel):
+    value: Optional[str] = None
+    """
+    String value specific to atomic data
+    """

mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py

@@ -0,0 +1,25 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_data_per_orbital_numeric.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, constr
+
+
+class AtomicDataPerOrbitalNumeric(BaseModel):
+    id: Optional[int] = None
+    """
+    Site number or index in the lattice
+    """
+    atomicSpecies: Optional[constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")] = None
+    """
+    Example: Co1, Mn
+    """
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    value: Optional[float] = None
+    """
+    Value related to a specific property, e.g., Hubbard U, V etc.
+    """

mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py

@@ -0,0 +1,38 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_data_per_orbital_pair_numeric.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, constr
+
+
+class AtomicDataPerOrbitalPairNumeric(BaseModel):
+    id: Optional[int] = None
+    """
+    Site number or index in the lattice
+    """
+    id2: Optional[int] = None
+    """
+    Site number or index in the lattice of second site
+    """
+    atomicSpecies: Optional[constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")] = None
+    """
+    Example: Co1, Mn
+    """
+    atomicSpecies2: Optional[constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")] = None
+    """
+    Example: Co2, O
+    """
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalName2: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    distance: Optional[float] = None
+    """
+    Distance between two sites in Bohr.
+    """
+    value: Optional[float] = None
+    """
+    Value related to a specific property, e.g., Hubbard U, V etc.
+    """

mat3ra/esse/models/core/reusable/atomic_orbital.py

@@ -0,0 +1,20 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_orbital.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, confloat, conint, constr
+
+
+class AtomicOrbitalSchema(BaseModel):
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalIndex: Optional[conint(ge=1)] = None
+    principalNumber: Optional[conint(ge=1, le=7)] = None
+    angularMomentum: Optional[conint(ge=0, le=3)] = None
+    occupation: Optional[confloat(ge=0.0, le=14.0)] = None
+    """
+    Shell occupation
+    """

mat3ra/esse/models/core/reusable/atomic_scalars.py

@@ -0,0 +1,28 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_scalars.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel, Field, RootModel
+
+
+class ScalarSchema(BaseModel):
+    value: float
+
+
+class AtomicScalarsVectorsSchemaItem(BaseModel):
+    value: Optional[ScalarSchema] = Field(None, title="scalar schema")
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class AtomicScalarsVectorsSchema(RootModel[List[AtomicScalarsVectorsSchemaItem]]):
+    root: List[AtomicScalarsVectorsSchemaItem] = Field(..., title="atomic scalars vectors schema")
+    """
+    array of objects containing integer id each
+    """

mat3ra/esse/models/core/reusable/atomic_strings.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_strings.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel, Field, RootModel
+
+
+class AtomicStringsVectorsSchemaItem(BaseModel):
+    value: Optional[str] = None
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class AtomicStringsVectorsSchema(RootModel[List[AtomicStringsVectorsSchemaItem]]):
+    root: List[AtomicStringsVectorsSchemaItem] = Field(..., title="atomic strings vectors schema")
+    """
+    array of objects containing integer id each
+    """

mat3ra/esse/models/core/reusable/atomic_vectors.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_vectors.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field, RootModel
+
+
+class AtomicVectorsSchemaItem(BaseModel):
+    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class AtomicVectorsSchema(RootModel[List[AtomicVectorsSchemaItem]]):
+    root: List[AtomicVectorsSchemaItem] = Field(..., title="atomic vectors schema")
+    """
+    array of objects containing integer id each
+    """

mat3ra/esse/models/core/reusable/band_gap.py

@@ -0,0 +1,42 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/band_gap.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class Type(Enum):
+    direct = "direct"
+    indirect = "indirect"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class BandGapSchema(BaseModel):
+    kpointConduction: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
+    kpointValence: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
+    eigenvalueConduction: Optional[float] = None
+    """
+    eigenvalue at k-point in conduction band
+    """
+    eigenvalueValence: Optional[float] = None
+    """
+    eigenvalue at k-point in valence band
+    """
+    spin: Optional[float] = None
+    type: Type
+    units: Optional[Units] = None
+    value: float

mat3ra/esse/models/core/reusable/categories.py

@@ -0,0 +1,43 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/categories.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+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 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
+    """

mat3ra/esse/models/core/reusable/category_path.py

@@ -0,0 +1,14 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/category_path.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from pydantic import Field, RootModel
+
+
+class CategoryPathSchema(RootModel[str]):
+    root: str = Field(..., title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """

mat3ra/esse/models/core/reusable/dielectric_tensor_component.py

@@ -0,0 +1,31 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/dielectric_tensor_component.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel
+
+
+class Part(Enum):
+    real = "real"
+    imaginary = "imaginary"
+
+
+class DielectricTensor(BaseModel):
+    part: Part
+    """
+    Real or imaginary part of the dielectric tensor component
+    """
+    spin: Optional[float] = None
+    frequencies: List[float]
+    """
+    Frequencies
+    """
+    components: List[List[float]]
+    """
+    Matrix with 3 columns, e.g. x, y, z
+    """

mat3ra/esse/models/core/reusable/energy.py

@@ -0,0 +1,30 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/energy.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units22(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class EnergySchema(BaseModel):
+    name: str
+    units: Union[Units, Units22]
+    value: float

mat3ra/esse/models/core/reusable/file_metadata.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/file_metadata.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class FileMetadata(BaseModel):
+    pathname: Optional[str] = None
+    """
+    Relative path to the directory that contains the file.
+    """
+    basename: Optional[str] = None
+    """
+    Basename of the file
+    """
+    filetype: Optional[str] = None
+    """
+    What kind of file this is, e.g. image / text
+    """

mat3ra/esse/models/core/reusable/frequency_function_matrix.py

@@ -0,0 +1,20 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/frequency_function_matrix.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel
+
+
+class ESSE(BaseModel):
+    frequencies: Optional[List[float]] = None
+    """
+    Frequencies
+    """
+    components: Optional[List[List[float]]] = None
+    """
+    Matrix with 3 columns, e.g. x, y, z
+    """

mat3ra/esse/models/core/reusable/object_storage_container_data.py

@@ -0,0 +1,36 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/object_storage_container_data.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class ObjectStorageContainerData(BaseModel):
+    CONTAINER: Optional[str] = None
+    """
+    Object storage container for the file
+    """
+    NAME: Optional[str] = None
+    """
+    Name of the file inside the object storage bucket
+    """
+    PROVIDER: Optional[str] = None
+    """
+    Object storage provider
+    """
+    REGION: Optional[str] = None
+    """
+    Region for the object container specified in Container
+    """
+    SIZE: Optional[int] = None
+    """
+    Size of the file in bytes
+    """
+    TIMESTAMP: Optional[str] = None
+    """
+    Unix timestamp showing when the file was last modified
+    """

mat3ra/esse/models/definitions/__init__.py

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

mat3ra/esse/models/definitions/units.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  definitions/units.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/element.py

@@ -0,0 +1,74 @@
+# generated by datamodel-codegen:
+#   filename:  element.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    atomic_radius = "atomic_radius"
+
+
+class Units(Enum):
+    km = "km"
+    m = "m"
+    pm = "pm"
+    nm = "nm"
+    angstrom = "angstrom"
+    a_u_ = "a.u."
+    bohr = "bohr"
+    fractional = "fractional"
+    crystal = "crystal"
+    cartesian = "cartesian"
+    alat = "alat"
+
+
+class AtomicRadius(BaseModel):
+    name: Optional[Name] = None
+    units: Optional[Units] = None
+    value: float
+
+
+class Name40(Enum):
+    electronegativity = "electronegativity"
+
+
+class Electronegativity(BaseModel):
+    name: Optional[Name40] = None
+    value: float
+
+
+class Name41(Enum):
+    ionization_potential = "ionization_potential"
+
+
+class Units20(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class IonizationPotential(BaseModel):
+    name: Optional[Name41] = None
+    units: Optional[Units20] = None
+    value: float
+
+
+class ElementSchema(BaseModel):
+    symbol: Optional[str] = None
+    """
+    Element symbol.
+    """
+    properties: Optional[List[Union[AtomicRadius, Electronegativity, IonizationPotential]]] = None
+    """
+    list of elemental properties
+    """

mat3ra/esse/models/in_memory_entity/__init__.py

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

mat3ra/esse/models/in_memory_entity/base.py

@@ -0,0 +1,58 @@
+# generated by datamodel-codegen:
+#   filename:  in_memory_entity/base.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    default = "default"
+    atomsTooClose = "atomsTooClose"
+    atomsOverlap = "atomsOverlap"
+
+
+class Severity(Enum):
+    info = "info"
+    warning = "warning"
+    error = "error"
+
+
+class ConsistencyCheck(BaseModel):
+    key: str
+    """
+    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
+    """
+    name: Name
+    """
+    Name of the consistency check that is performed, which is listed in an enum.
+    """
+    severity: Severity
+    """
+    Severity level of the problem, which is used in UI to differentiate.
+    """
+    message: str
+    """
+    Message generated by the consistency check describing the problem.
+    """
+
+
+class BaseInMemoryEntitySchema(BaseModel):
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    slug: Optional[str] = None
+    """
+    entity slug
+    """
+    systemName: Optional[str] = None
+    consistencyChecks: Optional[List[ConsistencyCheck]] = None
+    schemaVersion: Optional[str] = "2022.8.16"
+    """
+    entity's schema version. Used to distinct between different schemas.
+    """