mat3ra-esse 2025.8.9.post0__py3-none-any.whl → 2025.8.20.post0__py3-none-any.whl

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

@@ -419,7 +419,7 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name605(Enum):
+class Name604(Enum):
     density = "density"
 
 
@@ -442,7 +442,7 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name606(Enum):
+class Name605(Enum):
     symmetry = "symmetry"
 
 
@@ -462,7 +462,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name607(Enum):
+class Name606(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -475,7 +475,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name608(Enum):
+class Name607(Enum):
     p_norm = "p-norm"
 
 
@@ -488,7 +488,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name609(Enum):
+class Name608(Enum):
     inchi = "inchi"
 
 
@@ -497,7 +497,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name610(Enum):
+class Name609(Enum):
     inchi_key = "inchi_key"
 
 
@@ -576,7 +576,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name611(Enum):
+class Name610(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -589,7 +589,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name611
+    name: Name610
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -895,7 +895,7 @@ class LatticeSchema70(BaseModel):
     )
 
 
-class Name612(Enum):
+class Name611(Enum):
     volume = "volume"
 
 
@@ -909,7 +909,7 @@ class VolumeSchema70(BaseModel):
     value: float
 
 
-class Name613(Enum):
+class Name612(Enum):
     density = "density"
 
 
@@ -932,7 +932,7 @@ class ScalarSchema72(BaseModel):
     value: float
 
 
-class Name614(Enum):
+class Name613(Enum):
     symmetry = "symmetry"
 
 
@@ -952,7 +952,7 @@ class SymmetrySchema70(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name615(Enum):
+class Name614(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -965,7 +965,7 @@ class ElementalRatio71(BaseModel):
     """
 
 
-class Name616(Enum):
+class Name615(Enum):
     p_norm = "p-norm"
 
 
@@ -978,7 +978,7 @@ class PNorm71(BaseModel):
     value: float
 
 
-class Name617(Enum):
+class Name616(Enum):
     inchi = "inchi"
 
 
@@ -987,7 +987,7 @@ class InChIRepresentationSchema71(BaseModel):
     value: str
 
 
-class Name618(Enum):
+class Name617(Enum):
     inchi_key = "inchi_key"
 
 
@@ -1020,14 +1020,14 @@ class DerivedPropertiesSchema71(
     ] = Field(..., discriminator="name")
 
 
-class Name619(Enum):
+class Name618(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
 
 
 class MaterialConsistencyCheckSchema70(BaseModel):
-    name: Name619
+    name: Name618
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -1344,7 +1344,7 @@ class LatticeSchema71(BaseModel):
     )
 
 
-class Name620(Enum):
+class Name619(Enum):
     volume = "volume"
 
 
@@ -1358,7 +1358,7 @@ class VolumeSchema71(BaseModel):
     value: float
 
 
-class Name621(Enum):
+class Name620(Enum):
     density = "density"
 
 
@@ -1381,7 +1381,7 @@ class ScalarSchema73(BaseModel):
     value: float
 
 
-class Name622(Enum):
+class Name621(Enum):
     symmetry = "symmetry"
 
 
@@ -1401,7 +1401,7 @@ class SymmetrySchema71(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name623(Enum):
+class Name622(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -1414,7 +1414,7 @@ class ElementalRatio72(BaseModel):
     """
 
 
-class Name624(Enum):
+class Name623(Enum):
     p_norm = "p-norm"
 
 
@@ -1427,7 +1427,7 @@ class PNorm72(BaseModel):
     value: float
 
 
-class Name625(Enum):
+class Name624(Enum):
     inchi = "inchi"
 
 
@@ -1436,7 +1436,7 @@ class InChIRepresentationSchema72(BaseModel):
     value: str
 
 
-class Name626(Enum):
+class Name625(Enum):
     inchi_key = "inchi_key"
 
 
@@ -1469,14 +1469,14 @@ class DerivedPropertiesSchema72(
     ] = Field(..., discriminator="name")
 
 
-class Name627(Enum):
+class Name626(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
 
 
 class MaterialConsistencyCheckSchema71(BaseModel):
-    name: Name627
+    name: Name626
     """
     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

@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name563(Enum):
+class Name562(Enum):
     density = "density"
 
 
@@ -308,7 +308,7 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name564(Enum):
+class Name563(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name565(Enum):
+class Name564(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name566(Enum):
+class Name565(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name567(Enum):
+class Name566(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name568(Enum):
+class Name567(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name569(Enum):
+class Name568(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name569
+    name: Name568
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

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

@@ -19,115 +19,115 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name690(Enum):
+class Name689(Enum):
     harris_foulkes = "harris_foulkes"
 
 
 class ScalarSchema83(BaseModel):
-    name: Optional[Name690] = None
+    name: Optional[Name689] = None
     value: float
 
 
-class Name691(Enum):
+class Name690(Enum):
     one_electron = "one_electron"
 
 
 class ScalarSchema84(BaseModel):
-    name: Optional[Name691] = None
+    name: Optional[Name690] = None
     value: float
 
 
-class Name692(Enum):
+class Name691(Enum):
     hartree = "hartree"
 
 
 class ScalarSchema85(BaseModel):
-    name: Optional[Name692] = None
+    name: Optional[Name691] = None
     value: float
 
 
-class Name693(Enum):
+class Name692(Enum):
     exchange = "exchange"
 
 
 class ScalarSchema86(BaseModel):
-    name: Optional[Name693] = None
+    name: Optional[Name692] = None
     value: float
 
 
-class Name694(Enum):
+class Name693(Enum):
     exchange_correlation = "exchange_correlation"
 
 
 class ScalarSchema87(BaseModel):
-    name: Optional[Name694] = None
+    name: Optional[Name693] = None
     value: float
 
 
-class Name695(Enum):
+class Name694(Enum):
     ewald = "ewald"
 
 
 class ScalarSchema88(BaseModel):
-    name: Optional[Name695] = None
+    name: Optional[Name694] = None
     value: float
 
 
-class Name696(Enum):
+class Name695(Enum):
     alphaZ = "alphaZ"
 
 
 class ScalarSchema89(BaseModel):
-    name: Optional[Name696] = None
+    name: Optional[Name695] = None
     value: float
 
 
-class Name697(Enum):
+class Name696(Enum):
     atomic_energy = "atomic_energy"
 
 
 class ScalarSchema90(BaseModel):
-    name: Optional[Name697] = None
+    name: Optional[Name696] = None
     value: float
 
 
-class Name698(Enum):
+class Name697(Enum):
     eigenvalues = "eigenvalues"
 
 
 class ScalarSchema91(BaseModel):
-    name: Optional[Name698] = None
+    name: Optional[Name697] = None
     value: float
 
 
-class Name699(Enum):
+class Name698(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
 class ScalarSchema92(BaseModel):
-    name: Optional[Name699] = None
+    name: Optional[Name698] = None
     value: float
 
 
-class Name700(Enum):
+class Name699(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
 class ScalarSchema93(BaseModel):
-    name: Optional[Name700] = None
+    name: Optional[Name699] = None
     value: float
 
 
-class Name701(Enum):
+class Name700(Enum):
     hartree_fock = "hartree_fock"
 
 
 class ScalarSchema94(BaseModel):
-    name: Optional[Name701] = None
+    name: Optional[Name700] = None
     value: float
 
 
-class Name702(Enum):
+class Name701(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -194,5 +194,5 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     hartree-fock contribution
     """
-    name: Optional[Name702] = None
+    name: Optional[Name701] = None
     units: Optional[Units] = None

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

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name518(Enum):
+class Name517(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name518] = None
+    name: Optional[Name517] = None
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each
@@ -50,12 +50,12 @@ class RingPatternSchema(BaseModel):
     isAromatic: Optional[bool] = None
 
 
-class Name519(Enum):
+class Name518(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name519] = None
+    name: Optional[Name518] = None
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/property/meta.py

@@ -55,7 +55,7 @@ class LocationSchema(BaseModel):
     """
 
 
-class Type56(Enum):
+class Type46(Enum):
     literature = "literature"
 
 
@@ -65,7 +65,7 @@ class PagesSchema(BaseModel):
 
 
 class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type56] = None
+    type: Optional[Type46] = None
     doi: Optional[str] = None
     """
     Digital Object Identifier of the reference.

mat3ra/esse/models/property/raw.py

@@ -55,7 +55,7 @@ class LocationSchema(BaseModel):
     """
 
 
-class Type67(Enum):
+class Type55(Enum):
     literature = "literature"
 
 
@@ -65,7 +65,7 @@ class PagesSchema(BaseModel):
 
 
 class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type67] = None
+    type: Optional[Type55] = None
     doi: Optional[str] = None
     """
     Digital Object Identifier of the reference.

mat3ra/esse/models/property/source.py

@@ -51,7 +51,7 @@ class LocationSchema(BaseModel):
     """
 
 
-class Type78(Enum):
+class Type64(Enum):
     literature = "literature"
 
 
@@ -61,7 +61,7 @@ class PagesSchema(BaseModel):
 
 
 class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type78] = None
+    type: Optional[Type64] = None
     doi: Optional[str] = None
     """
     Digital Object Identifier of the reference.

mat3ra/esse/models/software/template.py

@@ -21,6 +21,7 @@ class TemplateSchema(BaseModel):
     applicationVersion: Optional[str] = None
     executableName: Optional[str] = None
     contextProviders: Optional[List[NameResultSchema]] = None
+    isManuallyChanged: Optional[bool] = None
     name: str
     """
     Input file name. e.g. pw_scf.in
@@ -29,7 +30,7 @@ class TemplateSchema(BaseModel):
     """
     Content of the input file. e.g. &CONTROL    calculation='scf' ...
     """
-    rendered: str
+    rendered: Optional[str] = None
     """
     Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
     """

mat3ra/esse/models/software_directory/modeling/unit/execution.py

@@ -200,7 +200,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
     """
     Content of the input file. e.g. &CONTROL    calculation='scf' ...
     """
-    rendered: str
+    rendered: Optional[str] = None
     """
     Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
     """

mat3ra/esse/models/software_directory/scripting/unit/execution.py

@@ -200,7 +200,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
     """
     Content of the input file. e.g. &CONTROL    calculation='scf' ...
     """
-    rendered: str
+    rendered: Optional[str] = None
     """
     Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
     """