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

mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py

@@ -419,30 +419,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name604(Enum):
+class Name658(Enum):
     density = "density"
 
 
-class Units249(Enum):
+class Units290(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units249] = None
+    units: Optional[Units290] = None
     value: float
 
 
-class Units250(Enum):
+class Units291(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units250] = None
+    units: Optional[Units291] = None
     value: float
 
 
-class Name605(Enum):
+class Name659(Enum):
     symmetry = "symmetry"
 
 
@@ -462,7 +462,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name606(Enum):
+class Name660(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -475,7 +475,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name607(Enum):
+class Name661(Enum):
     p_norm = "p-norm"
 
 
@@ -488,7 +488,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name608(Enum):
+class Name662(Enum):
     inchi = "inchi"
 
 
@@ -497,7 +497,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name609(Enum):
+class Name663(Enum):
     inchi_key = "inchi_key"
 
 
@@ -576,7 +576,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name610(Enum):
+class Name664(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -589,7 +589,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name610
+    name: Name664
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -857,7 +857,7 @@ class LatticeVectorsSchema70(BaseModel):
     units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
 
 
-class LatticeUnitsSchema71(BaseModel):
+class LatticeUnitsSchema70(BaseModel):
     length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
     angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
 
@@ -889,50 +889,50 @@ class LatticeSchema70(BaseModel):
     """
     vectors: Optional[LatticeVectorsSchema70] = Field(None, title="lattice vectors schema")
     type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
-    units: Optional[LatticeUnitsSchema71] = Field(
-        default_factory=lambda: LatticeUnitsSchema71.model_validate({"length": "angstrom", "angle": "degree"}),
+    units: Optional[LatticeUnitsSchema70] = Field(
+        default_factory=lambda: LatticeUnitsSchema70.model_validate({"length": "angstrom", "angle": "degree"}),
         title="Lattice units schema",
     )
 
 
-class Name611(Enum):
+class Name665(Enum):
     volume = "volume"
 
 
-class Units251(Enum):
+class Units292(Enum):
     angstrom_3 = "angstrom^3"
 
 
 class VolumeSchema70(BaseModel):
     name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units251] = None
+    units: Optional[Units292] = None
     value: float
 
 
-class Name612(Enum):
+class Name666(Enum):
     density = "density"
 
 
-class Units252(Enum):
+class Units293(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema71(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units252] = None
+    units: Optional[Units293] = None
     value: float
 
 
-class Units253(Enum):
+class Units294(Enum):
     angstrom = "angstrom"
 
 
-class ScalarSchema72(BaseModel):
-    units: Optional[Units253] = None
+class ScalarSchema86(BaseModel):
+    units: Optional[Units294] = None
     value: float
 
 
-class Name613(Enum):
+class Name667(Enum):
     symmetry = "symmetry"
 
 
@@ -945,14 +945,14 @@ class SymmetrySchema70(BaseModel):
     """
     space group symbol in Hermann–Mauguin notation
     """
-    tolerance: Optional[ScalarSchema72] = Field(None, title="scalar schema")
+    tolerance: Optional[ScalarSchema86] = Field(None, title="scalar schema")
     """
     tolerance used for symmetry calculation
     """
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name614(Enum):
+class Name668(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -965,7 +965,7 @@ class ElementalRatio71(BaseModel):
     """
 
 
-class Name615(Enum):
+class Name669(Enum):
     p_norm = "p-norm"
 
 
@@ -978,7 +978,7 @@ class PNorm71(BaseModel):
     value: float
 
 
-class Name616(Enum):
+class Name670(Enum):
     inchi = "inchi"
 
 
@@ -987,7 +987,7 @@ class InChIRepresentationSchema71(BaseModel):
     value: str
 
 
-class Name617(Enum):
+class Name671(Enum):
     inchi_key = "inchi_key"
 
 
@@ -1020,14 +1020,14 @@ class DerivedPropertiesSchema71(
     ] = Field(..., discriminator="name")
 
 
-class Name618(Enum):
+class Name672(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
 
 
 class MaterialConsistencyCheckSchema70(BaseModel):
-    name: Name618
+    name: Name672
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -1306,7 +1306,7 @@ class LatticeVectorsSchema71(BaseModel):
     units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
 
 
-class LatticeUnitsSchema72(BaseModel):
+class LatticeUnitsSchema71(BaseModel):
     length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
     angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
 
@@ -1338,50 +1338,50 @@ class LatticeSchema71(BaseModel):
     """
     vectors: Optional[LatticeVectorsSchema71] = Field(None, title="lattice vectors schema")
     type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
-    units: Optional[LatticeUnitsSchema72] = Field(
-        default_factory=lambda: LatticeUnitsSchema72.model_validate({"length": "angstrom", "angle": "degree"}),
+    units: Optional[LatticeUnitsSchema71] = Field(
+        default_factory=lambda: LatticeUnitsSchema71.model_validate({"length": "angstrom", "angle": "degree"}),
         title="Lattice units schema",
     )
 
 
-class Name619(Enum):
+class Name673(Enum):
     volume = "volume"
 
 
-class Units254(Enum):
+class Units295(Enum):
     angstrom_3 = "angstrom^3"
 
 
 class VolumeSchema71(BaseModel):
     name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units254] = None
+    units: Optional[Units295] = None
     value: float
 
 
-class Name620(Enum):
+class Name674(Enum):
     density = "density"
 
 
-class Units255(Enum):
+class Units296(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema72(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units255] = None
+    units: Optional[Units296] = None
     value: float
 
 
-class Units256(Enum):
+class Units297(Enum):
     angstrom = "angstrom"
 
 
-class ScalarSchema73(BaseModel):
-    units: Optional[Units256] = None
+class ScalarSchema87(BaseModel):
+    units: Optional[Units297] = None
     value: float
 
 
-class Name621(Enum):
+class Name675(Enum):
     symmetry = "symmetry"
 
 
@@ -1394,14 +1394,14 @@ class SymmetrySchema71(BaseModel):
     """
     space group symbol in Hermann–Mauguin notation
     """
-    tolerance: Optional[ScalarSchema73] = Field(None, title="scalar schema")
+    tolerance: Optional[ScalarSchema87] = Field(None, title="scalar schema")
     """
     tolerance used for symmetry calculation
     """
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name622(Enum):
+class Name676(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -1414,7 +1414,7 @@ class ElementalRatio72(BaseModel):
     """
 
 
-class Name623(Enum):
+class Name677(Enum):
     p_norm = "p-norm"
 
 
@@ -1427,7 +1427,7 @@ class PNorm72(BaseModel):
     value: float
 
 
-class Name624(Enum):
+class Name678(Enum):
     inchi = "inchi"
 
 
@@ -1436,7 +1436,7 @@ class InChIRepresentationSchema72(BaseModel):
     value: str
 
 
-class Name625(Enum):
+class Name679(Enum):
     inchi_key = "inchi_key"
 
 
@@ -1469,14 +1469,14 @@ class DerivedPropertiesSchema72(
     ] = Field(..., discriminator="name")
 
 
-class Name626(Enum):
+class Name680(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
 
 
 class MaterialConsistencyCheckSchema71(BaseModel):
-    name: Name626
+    name: Name680
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py

@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name562(Enum):
+class Name614(Enum):
     density = "density"
 
 
-class Units228(Enum):
+class Units269(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units228] = None
+    units: Optional[Units269] = None
     value: float
 
 
-class Units229(Enum):
+class Units270(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units229] = None
+    units: Optional[Units270] = None
     value: float
 
 
-class Name563(Enum):
+class Name615(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name564(Enum):
+class Name616(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name565(Enum):
+class Name617(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name566(Enum):
+class Name618(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name567(Enum):
+class Name619(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name568(Enum):
+class Name620(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name568
+    name: Name620
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

mat3ra/esse/models/methods_directory/physical/psp/__init__.py

@@ -129,7 +129,7 @@ class FileDataItem(BaseModel):
     """
     chemical element
     """
-    hash: Optional[str] = None
+    hash: str
     """
     MD5 hash of the pseudopotential file
     """
@@ -159,7 +159,7 @@ class FileDataItem(BaseModel):
     """
     filename of pseudopotential file on filesystem
     """
-    name: Optional[Name] = None
+    name: Name
     """
     name of the data category
     """

mat3ra/esse/models/methods_directory/physical/psp/file.py

@@ -75,7 +75,7 @@ class FileDataItem(BaseModel):
     """
     chemical element
     """
-    hash: Optional[str] = None
+    hash: str
     """
     MD5 hash of the pseudopotential file
     """
@@ -105,7 +105,7 @@ class FileDataItem(BaseModel):
     """
     filename of pseudopotential file on filesystem
     """
-    name: Optional[Name] = None
+    name: Name
     """
     name of the data category
     """

mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py

@@ -71,7 +71,7 @@ class FileDataItem(BaseModel):
     """
     chemical element
     """
-    hash: Optional[str] = None
+    hash: str
     """
     MD5 hash of the pseudopotential file
     """
@@ -101,7 +101,7 @@ class FileDataItem(BaseModel):
     """
     filename of pseudopotential file on filesystem
     """
-    name: Optional[Name] = None
+    name: Name
     """
     name of the data category
     """

mat3ra/esse/models/properties_directory/derived_properties.py

@@ -24,7 +24,7 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name452(Enum):
+class Name453(Enum):
     density = "density"
 
 
@@ -47,7 +47,7 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name453(Enum):
+class Name454(Enum):
     symmetry = "symmetry"
 
 
@@ -67,7 +67,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name454(Enum):
+class Name455(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -80,7 +80,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name455(Enum):
+class Name456(Enum):
     p_norm = "p-norm"
 
 
@@ -93,7 +93,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name456(Enum):
+class Name457(Enum):
     inchi = "inchi"
 
 
@@ -102,7 +102,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name457(Enum):
+class Name458(Enum):
     inchi_key = "inchi_key"
 
 

mat3ra/esse/models/properties_directory/elemental/atomic_radius.py

@@ -28,6 +28,6 @@ class Units(Enum):
 
 
 class AtomicRadius(BaseModel):
-    name: Optional[Name] = None
+    name: Name
     units: Optional[Units] = None
     value: float

mat3ra/esse/models/properties_directory/elemental/electronegativity.py

@@ -5,7 +5,6 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import Optional
 
 from pydantic import BaseModel
 
@@ -15,5 +14,5 @@ class Name(Enum):
 
 
 class Electronegativity(BaseModel):
-    name: Optional[Name] = None
+    name: Name
     value: float

mat3ra/esse/models/properties_directory/elemental/ionization_potential.py

@@ -5,7 +5,6 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import Optional
 
 from pydantic import BaseModel
 
@@ -24,7 +23,7 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class IonizationPotential(BaseModel):
-    name: Optional[Name] = None
-    units: Optional[Units] = None
+class IonizationPotentialElementalPropertySchema(BaseModel):
+    name: Name
+    units: Units
     value: float

mat3ra/esse/models/properties_directory/jupyter_notebook_endpoint.py

@@ -0,0 +1,20 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/jupyter_notebook_endpoint.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    jupyter_notebook_endpoint = "jupyter_notebook_endpoint"
+
+
+class JupyterNotebookEndpointPropertySchema(BaseModel):
+    name: Name
+    host: str
+    port: float
+    token: str

mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py

@@ -67,16 +67,12 @@ class Name(Enum):
     average_potential_profile = "average_potential_profile"
 
 
-class AveragePotentialProfileSchema(BaseModel):
+class AveragePotentialProfilePropertySchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
     yAxis: AxisSchema3 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    legend: Optional[List] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    name: Name
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")

mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py

@@ -67,7 +67,7 @@ class Eigenvalue(BaseModel):
     eigenvalues: Optional[List[Eigenvalue1]] = None
 
 
-class BandGapsSchema(BaseModel):
+class BandGapsPropertySchema(BaseModel):
     name: Name
-    values: Optional[List[BandGapSchema]] = None
+    values: List[BandGapSchema]
     eigenvalues: Optional[List[Eigenvalue]] = None

mat3ra/esse/models/properties_directory/non_scalar/band_structure.py

@@ -64,20 +64,16 @@ class SpinEnum(Enum):
     number__0_5 = -0.5
 
 
-class BandStructureSchema(BaseModel):
+class BandStructurePropertySchema(BaseModel):
     xAxis: AxisSchema = Field(..., title="axis schema")
     yAxis: AxisSchema6 = Field(..., title="axis schema")
-    name: Optional[Name] = None
-    spin: Optional[List[SpinEnum]] = None
+    name: Name
+    spin: List[SpinEnum]
     """
     spin of each band
     """
-    legend: Optional[List] = Field(None, min_length=1)
-    """
-    Legend of y Axis data series
-    """
-    xDataArray: List
+    xDataArray: List[Union[float, List[float]]]
     """
     array containing values of x Axis
     """
-    yDataSeries: List[List[Union[float, str]]] = Field(..., title="1 dimension data series schema")
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")