mat3ra-esse 2025.8.20.post0__py3-none-any.whl → 2025.10.8.post0__py3-none-any.whl

mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.28.5

mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py

@@ -0,0 +1,31 @@
+# generated by datamodel-codegen:
+#   filename:  property/meta_holder.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Unit(Enum):
+    Ry = "Ry"
+
+
+class AccuracyLevel(Enum):
+    standard = "standard"
+    low = "low"
+    high = "high"
+
+
+class FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs(BaseModel):
+    unit: Unit
+    """
+    Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+    """
+    accuracy_level: AccuracyLevel
+    """
+    Accuracy level determines suggested scalar value.
+    """
+    value: float

mat3ra/esse/models/property/meta_holder.py

@@ -0,0 +1,140 @@
+# generated by datamodel-codegen:
+#   filename:  property/meta_holder.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional
+
+from pydantic import BaseModel, ConfigDict, Field, confloat, conint, constr
+
+from .Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e import (
+    g,
+)
+
+
+class Type(Enum):
+    us = "us"
+    nc = "nc"
+    nc_fr = "nc-fr"
+    paw = "paw"
+    coulomb = "coulomb"
+
+
+class ExchangeCorrelation(BaseModel):
+    approximation: Optional[str] = None
+    """
+    DFT approximation
+    """
+    functional: Optional[str] = None
+    """
+    Exchange correlation functional
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+
+
+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
+    """
+
+
+class Name(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class Cutoffs(BaseModel):
+    model_config = ConfigDict(
+        extra="forbid",
+    )
+    wavefunction: Optional[List[g.FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs]] = None
+    """
+    Energy cutoff values for wavefunction plane wave expansion.
+    """
+    density: Optional[List[g.FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs]] = None
+    """
+    Energy cutoff values for charge density plane wave expansion.
+    """
+
+
+class FileDataItem(BaseModel):
+    element: str
+    """
+    chemical element
+    """
+    hash: str
+    """
+    MD5 hash of the pseudopotential file
+    """
+    type: Type
+    source: str
+    """
+    explains where this came from
+    """
+    version: Optional[str] = None
+    """
+    explains the version of where this came from
+    """
+    exchangeCorrelation: ExchangeCorrelation
+    valenceConfiguration: Optional[List[AtomicOrbitalSchema]] = None
+    """
+    contains pseudo orbital information, including orbital names and occupations
+    """
+    path: str
+    """
+    location of the pseudopotential file on filesystem
+    """
+    apps: List[str]
+    """
+    The names of the simulation engines that can use this pseudopotential, e.g. espresso
+    """
+    filename: Optional[str] = None
+    """
+    filename of pseudopotential file on filesystem
+    """
+    name: Name
+    """
+    name of the data category
+    """
+    cutoffs: Optional[Cutoffs] = None
+    """
+    Suggested cutoff values for wave function and charge density.
+    """
+
+
+class Source(BaseModel):
+    type: str
+    """
+    Type of the material property's source.
+    """
+    info: Optional[Dict[str, Any]] = None
+
+
+class MetaPropertyHolderSchema(BaseModel):
+    data: FileDataItem
+    """
+    container of the information, specific to each property
+    """
+    source: Source
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    slug: Optional[str] = None
+    """
+    entity slug
+    """
+    systemName: Optional[str] = None
+    schemaVersion: Optional[str] = "2022.8.16"
+    """
+    entity's schema version. Used to distinct between different schemas.
+    """

mat3ra/esse/models/property/proto_holder.py

@@ -0,0 +1,86 @@
+# generated by datamodel-codegen:
+#   filename:  property/proto_holder.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    atomic_constraints = "atomic_constraints"
+
+
+class AtomicConstraintSchema(BaseModel):
+    value: List[bool] = Field(..., title="vector boolean 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
+
+
+class AtomicConstraintsPropertySchema(BaseModel):
+    name: Name
+    values: List[AtomicConstraintSchema] = Field(..., title="atomic constraints schema")
+    """
+    atomic constraints schema
+    """
+
+
+class Name634(Enum):
+    boundary_conditions = "boundary_conditions"
+
+
+class Type(Enum):
+    pbc = "pbc"
+    bc1 = "bc1"
+    bc2 = "bc2"
+    bc3 = "bc3"
+
+
+class BoundaryConditionsPropertySchema(BaseModel):
+    name: Name634
+    type: Optional[Type] = "pbc"
+    """
+    If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab.
+    """
+    offset: float
+
+
+class Info(BaseModel):
+    materialId: Optional[str] = None
+
+
+class Source(BaseModel):
+    type: str
+    """
+    Type of the material property's source.
+    """
+    info: Info
+
+
+class ProtoPropertyHolderSchema(BaseModel):
+    data: Union[AtomicConstraintsPropertySchema, BoundaryConditionsPropertySchema]
+    """
+    container of the information, specific to each property
+    """
+    source: Source
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    slug: Optional[str] = None
+    """
+    entity slug
+    """
+    systemName: Optional[str] = None
+    schemaVersion: Optional[str] = "2022.8.16"
+    """
+    entity's schema version. Used to distinct between different schemas.
+    """

mat3ra/esse/models/property/raw.py

@@ -5,13 +5,20 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import Any, Dict, List, Optional
+from typing import Any, Dict, List, Optional, Union
 
 from pydantic import BaseModel, Field
 
-from .The_source_of_a_property import (
-    field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc,
-)
+
+class Info(BaseModel):
+    jobId: str
+    """
+    Job's identity
+    """
+    unitId: str
+    """
+    Id of the unit that extracted the result
+    """
 
 
 class Type(Enum):
@@ -55,7 +62,7 @@ class LocationSchema(BaseModel):
     """
 
 
-class Type55(Enum):
+class Type71(Enum):
     literature = "literature"
 
 
@@ -65,7 +72,7 @@ class PagesSchema(BaseModel):
 
 
 class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type55] = None
+    type: Optional[Type71] = None
     doi: Optional[str] = None
     """
     Digital Object Identifier of the reference.
@@ -154,12 +161,24 @@ class InfoForCharacteristicObtainedByExperiment(BaseModel):
     """
 
 
+class PropertySourceSchema(BaseModel):
+    type: Optional[str] = None
+    """
+    Type of the material property's source.
+    """
+    url: Optional[str] = None
+    """
+    Internet address of the reference.
+    """
+    info: Union[Info, InfoForCharacteristicObtainedByExperiment]
+
+
 class SystemTag(Enum):
     isRefined = "isRefined"
     isBest = "isBest"
 
 
-class SchemaOfMaterialSPreliminaryProperty(BaseModel):
+class PropertyRawSchema(BaseModel):
     slug: Optional[str] = None
     """
     property slug, e.g. total_energy
@@ -172,10 +191,7 @@ class SchemaOfMaterialSPreliminaryProperty(BaseModel):
     """
     container of the information, specific to each property
     """
-    source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field(
-        ...,
-        title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.",
-    )
+    source: PropertySourceSchema = Field(..., title="Property source schema")
     exabyteId: Optional[List[str]] = None
     """
     Id of the corresponding item in the entity bank that this property is obtained for

mat3ra/esse/models/property/source.py

@@ -5,11 +5,22 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import Any, Dict, List, Optional
+from typing import Any, Dict, List, Optional, Union
 
 from pydantic import BaseModel, Field
 
 
+class Info(BaseModel):
+    jobId: str
+    """
+    Job's identity
+    """
+    unitId: str
+    """
+    Id of the unit that extracted the result
+    """
+
+
 class Type(Enum):
     experiment = "experiment"
 
@@ -51,7 +62,7 @@ class LocationSchema(BaseModel):
     """
 
 
-class Type64(Enum):
+class Type78(Enum):
     literature = "literature"
 
 
@@ -61,7 +72,7 @@ class PagesSchema(BaseModel):
 
 
 class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type64] = None
+    type: Optional[Type78] = None
     doi: Optional[str] = None
     """
     Digital Object Identifier of the reference.
@@ -148,3 +159,15 @@ class InfoForCharacteristicObtainedByExperiment(BaseModel):
     """
     references to literature articles
     """
+
+
+class PropertySourceSchema(BaseModel):
+    type: Optional[str] = None
+    """
+    Type of the material property's source.
+    """
+    url: Optional[str] = None
+    """
+    Internet address of the reference.
+    """
+    info: Union[Info, InfoForCharacteristicObtainedByExperiment]