mat3ra-esse 2025.8.14.post0__py3-none-any.whl → 2025.8.20.post0__py3-none-any.whl

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  1. mat3ra/esse/data/examples.py +1 -1
  2. mat3ra/esse/data/schemas.py +1 -1
  3. mat3ra/esse/models/core/reference/__init__.py +5 -5
  4. mat3ra/esse/models/core/reference/experiment/__init__.py +2 -2
  5. mat3ra/esse/models/job/__init__.py +21 -21
  6. mat3ra/esse/models/material/__init__.py +8 -8
  7. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +17 -17
  8. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +17 -17
  9. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +8 -8
  10. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +8 -8
  11. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +26 -26
  12. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +17 -17
  13. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +17 -17
  14. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +17 -17
  15. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +8 -8
  16. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +8 -8
  17. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +8 -8
  18. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +8 -8
  19. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +8 -8
  20. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +8 -8
  21. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +26 -26
  22. mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +8 -8
  23. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +26 -26
  24. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  25. mat3ra/esse/models/property/meta.py +2 -2
  26. mat3ra/esse/models/property/raw.py +2 -2
  27. mat3ra/esse/models/property/source.py +2 -2
  28. mat3ra/esse/models/workflow/__init__.py +19 -19
  29. mat3ra/esse/models/workflow/subworkflow/__init__.py +6 -6
  30. mat3ra/esse/models/workflow/subworkflow/unit.py +6 -6
  31. mat3ra/esse/models/workflow/unit/__init__.py +8 -8
  32. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/METADATA +1 -1
  33. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/RECORD +36 -51
  34. mat3ra/esse/models/software_directory/ml/__init__.py +0 -3
  35. mat3ra/esse/models/software_directory/ml/exabyteml.py +0 -28
  36. mat3ra/esse/models/software_directory/ml/unit/__init__.py +0 -3
  37. mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +0 -879
  38. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +0 -3
  39. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -293
  40. mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +0 -293
  41. mat3ra/esse/models/software_directory/ml/unit/execution/score.py +0 -286
  42. mat3ra/esse/models/software_directory/ml/unit/execution/train.py +0 -297
  43. mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +0 -276
  44. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -167
  45. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -144
  46. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -163
  47. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -148
  48. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -144
  49. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/WHEEL +0 -0
  50. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/licenses/LICENSE.md +0 -0
  51. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/top_level.txt +0 -0
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
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  value: float
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- class Name478(Enum):
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+ class Name477(Enum):
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  density = "density"
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@@ -308,7 +308,7 @@ class ScalarSchema(BaseModel):
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  value: float
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- class Name479(Enum):
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+ class Name478(Enum):
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  symmetry = "symmetry"
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@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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- class Name480(Enum):
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+ class Name479(Enum):
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  elemental_ratio = "elemental_ratio"
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@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
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  """
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- class Name481(Enum):
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  p_norm = "p-norm"
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  value: float
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- class Name482(Enum):
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  inchi = "inchi"
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@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
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  value: str
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- class Name483(Enum):
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  inchi_key = "inchi_key"
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@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
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  """
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- class Name484(Enum):
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+ class Name483(Enum):
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
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  class MaterialConsistencyCheckSchema(BaseModel):
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- name: Name484
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+ name: Name483
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  """
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  Name of the consistency check that is performed, which is listed in an enum.
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  """
@@ -432,7 +432,7 @@ class VolumeSchema(BaseModel):
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  value: float
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- class Name521(Enum):
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  density = "density"
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@@ -455,7 +455,7 @@ class ScalarSchema(BaseModel):
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  value: float
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- class Name522(Enum):
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+ class Name521(Enum):
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  symmetry = "symmetry"
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@@ -475,7 +475,7 @@ class SymmetrySchema(BaseModel):
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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- class Name523(Enum):
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  elemental_ratio = "elemental_ratio"
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@@ -488,7 +488,7 @@ class ElementalRatio(BaseModel):
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  """
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- class Name524(Enum):
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  p_norm = "p-norm"
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  value: float
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- class Name525(Enum):
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  inchi = "inchi"
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@@ -510,7 +510,7 @@ class InChIRepresentationSchema(BaseModel):
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  value: str
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- class Name526(Enum):
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+ class Name525(Enum):
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  inchi_key = "inchi_key"
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@@ -589,7 +589,7 @@ class FileSourceSchema(BaseModel):
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  """
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
@@ -602,7 +602,7 @@ class Severity(Enum):
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  class MaterialConsistencyCheckSchema(BaseModel):
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+ name: Name526
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  """
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  Name of the consistency check that is performed, which is listed in an enum.
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  """
@@ -916,7 +916,7 @@ class LatticeSchema61(BaseModel):
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  )
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  volume = "volume"
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  value: float
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  density = "density"
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@@ -953,7 +953,7 @@ class ScalarSchema62(BaseModel):
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  value: float
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- class Name530(Enum):
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  symmetry = "symmetry"
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@@ -973,7 +973,7 @@ class SymmetrySchema61(BaseModel):
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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  elemental_ratio = "elemental_ratio"
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  """
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- class Name535(Enum):
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+ class Name534(Enum):
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
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  class MaterialConsistencyCheckSchema61(BaseModel):
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  """
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  Name of the consistency check that is performed, which is listed in an enum.
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  """
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@@ -432,7 +432,7 @@ class VolumeSchema(BaseModel):
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  density = "density"
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  elemental_ratio = "elemental_ratio"
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@@ -488,7 +488,7 @@ class ElementalRatio(BaseModel):
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  """
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  """
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
@@ -602,7 +602,7 @@ class Severity(Enum):
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  class MaterialConsistencyCheckSchema(BaseModel):
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  """
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  Name of the consistency check that is performed, which is listed in an enum.
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  """
@@ -916,7 +916,7 @@ class LatticeSchema64(BaseModel):
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  """
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
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  class MaterialConsistencyCheckSchema64(BaseModel):
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  """
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  Name of the consistency check that is performed, which is listed in an enum.
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  """
@@ -419,7 +419,7 @@ class VolumeSchema(BaseModel):
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  density = "density"
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  symmetry = "symmetry"
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  elemental_ratio = "elemental_ratio"
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@@ -475,7 +475,7 @@ class ElementalRatio(BaseModel):
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  """
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@@ -488,7 +488,7 @@ class PNorm(BaseModel):
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494
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@@ -497,7 +497,7 @@ class InChIRepresentationSchema(BaseModel):
497
497
  value: str
498
498
 
499
499
 
500
- class Name594(Enum):
500
+ class Name593(Enum):
501
501
  inchi_key = "inchi_key"
502
502
 
503
503
 
@@ -576,7 +576,7 @@ class FileSourceSchema(BaseModel):
576
576
  """
577
577
 
578
578
 
579
- class Name595(Enum):
579
+ class Name594(Enum):
580
580
  default = "default"
581
581
  atomsTooClose = "atomsTooClose"
582
582
  atomsOverlap = "atomsOverlap"
@@ -589,7 +589,7 @@ class Severity(Enum):
589
589
 
590
590
 
591
591
  class MaterialConsistencyCheckSchema(BaseModel):
592
- name: Name595
592
+ name: Name594
593
593
  """
594
594
  Name of the consistency check that is performed, which is listed in an enum.
595
595
  """
@@ -895,7 +895,7 @@ class LatticeSchema68(BaseModel):
895
895
  )
896
896
 
897
897
 
898
- class Name596(Enum):
898
+ class Name595(Enum):
899
899
  volume = "volume"
900
900
 
901
901
 
@@ -909,7 +909,7 @@ class VolumeSchema68(BaseModel):
909
909
  value: float
910
910
 
911
911
 
912
- class Name597(Enum):
912
+ class Name596(Enum):
913
913
  density = "density"
914
914
 
915
915
 
@@ -932,7 +932,7 @@ class ScalarSchema70(BaseModel):
932
932
  value: float
933
933
 
934
934
 
935
- class Name598(Enum):
935
+ class Name597(Enum):
936
936
  symmetry = "symmetry"
937
937
 
938
938
 
@@ -952,7 +952,7 @@ class SymmetrySchema68(BaseModel):
952
952
  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
953
953
 
954
954
 
955
- class Name599(Enum):
955
+ class Name598(Enum):
956
956
  elemental_ratio = "elemental_ratio"
957
957
 
958
958
 
@@ -965,7 +965,7 @@ class ElementalRatio69(BaseModel):
965
965
  """
966
966
 
967
967
 
968
- class Name600(Enum):
968
+ class Name599(Enum):
969
969
  p_norm = "p-norm"
970
970
 
971
971
 
@@ -978,7 +978,7 @@ class PNorm69(BaseModel):
978
978
  value: float
979
979
 
980
980
 
981
- class Name601(Enum):
981
+ class Name600(Enum):
982
982
  inchi = "inchi"
983
983
 
984
984
 
@@ -987,7 +987,7 @@ class InChIRepresentationSchema69(BaseModel):
987
987
  value: str
988
988
 
989
989
 
990
- class Name602(Enum):
990
+ class Name601(Enum):
991
991
  inchi_key = "inchi_key"
992
992
 
993
993
 
@@ -1020,14 +1020,14 @@ class DerivedPropertiesSchema69(
1020
1020
  ] = Field(..., discriminator="name")
1021
1021
 
1022
1022
 
1023
- class Name603(Enum):
1023
+ class Name602(Enum):
1024
1024
  default = "default"
1025
1025
  atomsTooClose = "atomsTooClose"
1026
1026
  atomsOverlap = "atomsOverlap"
1027
1027
 
1028
1028
 
1029
1029
  class MaterialConsistencyCheckSchema68(BaseModel):
1030
- name: Name603
1030
+ name: Name602
1031
1031
  """
1032
1032
  Name of the consistency check that is performed, which is listed in an enum.
1033
1033
  """