mat3ra-esse 2025.1.27.post0__py3-none-any.whl → 2025.4.11.post0__py3-none-any.whl

mat3ra/esse/models/properties_directory/structural/lattice/__init__.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/lattice.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -10,22 +10,17 @@ from typing import List, Optional
 from pydantic import BaseModel, Field
 
 
-class Name(Enum):
-    lattice = "lattice"
-
-
 class Units(Enum):
     km = "km"
     m = "m"
-    pm = "pm"
+    cm = "cm"
+    mm = "mm"
+    um = "um"
     nm = "nm"
     angstrom = "angstrom"
     a_u_ = "a.u."
     bohr = "bohr"
-    fractional = "fractional"
-    crystal = "crystal"
-    cartesian = "cartesian"
-    alat = "alat"
+    pm = "pm"
 
 
 class LatticeExplicitUnit(BaseModel):
@@ -39,7 +34,7 @@ class LatticeExplicitUnit(BaseModel):
     c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
 
 
-class LatticeTypeSchema(Enum):
+class LatticeTypeEnum(Enum):
     CUB = "CUB"
     BCC = "BCC"
     FCC = "FCC"
@@ -66,16 +61,18 @@ class Angle(Enum):
     radian = "radian"
 
 
-class Units36(BaseModel):
-    length: Optional[Length] = None
-    angle: Optional[Angle] = None
+class LatticeUnitsSchema(BaseModel):
+    length: Optional[Length] = "angstrom"
+    angle: Optional[Angle] = "degree"
 
 
 class LatticeSchema(BaseModel):
-    name: Optional[Name] = None
     vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit")
-    type: LatticeTypeSchema = Field(..., title="lattice type schema")
-    units: Optional[Units36] = None
+    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
+    units: Optional[LatticeUnitsSchema] = Field(
+        default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
+        title="Lattice units schema",
+    )
     a: float
     """
     length of the first lattice vector

mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/lattice/lattice_bravais.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -10,7 +10,7 @@ from typing import Optional
 from pydantic import BaseModel, Field
 
 
-class LatticeTypeSchema(Enum):
+class LatticeTypeEnum(Enum):
     CUB = "CUB"
     BCC = "BCC"
     FCC = "FCC"
@@ -37,14 +37,17 @@ class Angle(Enum):
     radian = "radian"
 
 
-class Units(BaseModel):
-    length: Optional[Length] = None
-    angle: Optional[Angle] = None
+class LatticeUnitsSchema(BaseModel):
+    length: Optional[Length] = "angstrom"
+    angle: Optional[Angle] = "degree"
 
 
 class LatticeImplicitSchema(BaseModel):
-    type: LatticeTypeSchema = Field(..., title="lattice type schema")
-    units: Optional[Units] = None
+    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
+    units: Optional[LatticeUnitsSchema] = Field(
+        default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
+        title="Lattice units schema",
+    )
     a: float
     """
     length of the first lattice vector

mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/lattice/lattice_vectors.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -13,15 +13,14 @@ from pydantic import BaseModel, Field
 class Units(Enum):
     km = "km"
     m = "m"
-    pm = "pm"
+    cm = "cm"
+    mm = "mm"
+    um = "um"
     nm = "nm"
     angstrom = "angstrom"
     a_u_ = "a.u."
     bohr = "bohr"
-    fractional = "fractional"
-    crystal = "crystal"
-    cartesian = "cartesian"
-    alat = "alat"
+    pm = "pm"
 
 
 class LatticeExplicitUnit(BaseModel):

mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py

@@ -1,13 +1,13 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/lattice/type_enum.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
 
 
-class LatticeTypeSchema(Enum):
+class LatticeTypeEnum(Enum):
     CUB = "CUB"
     BCC = "BCC"
     FCC = "FCC"

mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py

@@ -1,13 +1,13 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/lattice/type_extended_enum.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
 
 
-class LatticeTypeExtendedSchema(Enum):
+class LatticeTypeExtendedEnum(Enum):
     BCC = "BCC"
     BCT_1 = "BCT-1"
     BCT_2 = "BCT-2"
@@ -30,5 +30,6 @@ class LatticeTypeExtendedSchema(Enum):
     RHL_2 = "RHL-2"
     TET = "TET"
     TRI_1a = "TRI_1a"
-    TRI_2a = "TRI_2a"
     TRI_1b = "TRI_1b"
+    TRI_2a = "TRI_2a"
+    TRI_2b = "TRI_2b"

mat3ra/esse/models/properties_directory/structural/magnetic_moments.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/magnetic_moments.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/properties_directory/structural/molecular_pattern.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/molecular_pattern.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name57(Enum):
+class Name55(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name57] = None
+    name: Optional[Name55] = None
     atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
     """
     array of objects containing integer id each
@@ -50,12 +50,12 @@ class RingPatternSchema(BaseModel):
     isAromatic: Optional[bool] = None
 
 
-class Name58(Enum):
+class Name56(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name58] = None
+    name: Optional[Name56] = None
     atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/properties_directory/structural/p_norm.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/p_norm.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/properties_directory/structural/patterns/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/patterns/functional_group.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/properties_directory/structural/patterns/ring.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/patterns/ring.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/patterns/special_bond.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/properties_directory/structural/symmetry.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/symmetry.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/properties_directory/structural/volume.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/volume.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/workflow/convergence/electronic.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/workflow/convergence/ionic.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -18,14 +18,14 @@ class Units(Enum):
     eV = "eV"
 
 
-class Units31(Enum):
+class Units32(Enum):
     eV = "eV"
     rydberg = "rydberg"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units31] = None
+    units: Optional[Units32] = None
     """
     units for force tolerance
     """

mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/workflow/convergence/kpoint.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/property/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py

@@ -1,5 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
-
-from __future__ import annotations
+#   version:   0.28.5

mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  property/base.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/property/base.py

@@ -0,0 +1,200 @@
+# generated by datamodel-codegen:
+#   filename:  property/base.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional
+
+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 Type(Enum):
+    experiment = "experiment"
+
+
+class ExperimentAuthorSchema(BaseModel):
+    first: str
+    middle: Optional[str] = None
+    last: str
+    affiliation: Optional[str] = None
+
+
+class ScalarItem(BaseModel):
+    value: Optional[str] = None
+
+
+class ConditionSchema(BaseModel):
+    units: Optional[str] = None
+    """
+    condition unit
+    """
+    scalar: Optional[List[ScalarItem]] = None
+    """
+    array of condition values
+    """
+    name: str
+    """
+    human-readable name of the condition
+    """
+
+
+class LocationSchema(BaseModel):
+    latitude: float
+    """
+    location latitude
+    """
+    longitude: float
+    """
+    location longitude
+    """
+
+
+class Type5(Enum):
+    literature = "literature"
+
+
+class PagesSchema(BaseModel):
+    start: str
+    end: Optional[str] = None
+
+
+class LiteratureReferenceSchema(BaseModel):
+    type: Optional[Type5] = 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 InfoForCharacteristicObtainedByExperiment(BaseModel):
+    type: Optional[Type] = None
+    authors: List[ExperimentAuthorSchema]
+    """
+    experiment authors
+    """
+    title: str
+    """
+    experiment title
+    """
+    method: str
+    """
+    method used in experiment
+    """
+    conditions: List[ConditionSchema]
+    location: Optional[LocationSchema] = Field(None, title="location schema")
+    timestamp: float
+    """
+    epoch time.
+    """
+    note: Optional[str] = None
+    """
+    Note about experiment
+    """
+    references: Optional[List[LiteratureReferenceSchema]] = None
+    """
+    references to literature articles
+    """
+
+
+class SystemTag(Enum):
+    isRefined = "isRefined"
+    isBest = "isBest"
+
+
+class SchemaOfBaseMaterialSPreliminaryProperty(BaseModel):
+    slug: Optional[str] = None
+    """
+    property slug, e.g. total_energy
+    """
+    group: Optional[str] = None
+    """
+    property group, e.g. qe:dft:gga:pbe
+    """
+    data: Dict[str, Any]
+    """
+    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.",
+    )
+    exabyteId: Optional[List[str]] = None
+    """
+    Id of the corresponding item in the entity bank that this property is obtained for
+    """
+    precision: Optional[Dict[str, Any]] = None
+    count: Optional[float] = None
+    """
+    total number of properties among which this property is the best.
+    """
+    systemTags: Optional[List[SystemTag]] = None
+    """
+    property system tags, marks property system characteristics, values refined or best (could be both)
+    """
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    systemName: Optional[str] = None
+    schemaVersion: Optional[str] = "2022.8.16"
+    """
+    entity's schema version. Used to distinct between different schemas.
+    """

mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py

@@ -1,5 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
-
-from __future__ import annotations
+#   version:   0.28.5

mat3ra/esse/models/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  property/meta.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations