mat3ra-esse 2025.8.9.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/software/template.py +2 -1
  29. mat3ra/esse/models/software_directory/modeling/unit/execution.py +1 -1
  30. mat3ra/esse/models/software_directory/scripting/unit/execution.py +1 -1
  31. mat3ra/esse/models/workflow/__init__.py +19 -19
  32. mat3ra/esse/models/workflow/subworkflow/__init__.py +6 -6
  33. mat3ra/esse/models/workflow/subworkflow/unit.py +6 -6
  34. mat3ra/esse/models/workflow/unit/__init__.py +8 -8
  35. mat3ra/esse/models/workflow/unit/input/_input.py +1 -1
  36. mat3ra/esse/models/workflow/unit/input/_inputItem.py +3 -1
  37. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/METADATA +1 -1
  38. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/RECORD +41 -56
  39. mat3ra/esse/models/software_directory/ml/__init__.py +0 -3
  40. mat3ra/esse/models/software_directory/ml/exabyteml.py +0 -28
  41. mat3ra/esse/models/software_directory/ml/unit/__init__.py +0 -3
  42. mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +0 -879
  43. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +0 -3
  44. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -293
  45. mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +0 -293
  46. mat3ra/esse/models/software_directory/ml/unit/execution/score.py +0 -286
  47. mat3ra/esse/models/software_directory/ml/unit/execution/train.py +0 -297
  48. mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +0 -276
  49. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -167
  50. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -144
  51. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -163
  52. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -148
  53. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -144
  54. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/WHEEL +0 -0
  55. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/licenses/LICENSE.md +0 -0
  56. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/top_level.txt +0 -0
@@ -427,7 +427,7 @@ class VolumeSchema(BaseModel):
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  value: float
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- class Name629(Enum):
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+ class Name628(Enum):
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  density = "density"
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@@ -450,7 +450,7 @@ class ScalarSchema(BaseModel):
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  value: float
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- class Name630(Enum):
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+ class Name629(Enum):
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  symmetry = "symmetry"
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@@ -470,7 +470,7 @@ class SymmetrySchema(BaseModel):
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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- class Name631(Enum):
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+ class Name630(Enum):
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  elemental_ratio = "elemental_ratio"
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@@ -483,7 +483,7 @@ class ElementalRatio(BaseModel):
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  """
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- class Name632(Enum):
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+ class Name631(Enum):
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  p_norm = "p-norm"
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@@ -496,7 +496,7 @@ class PNorm(BaseModel):
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  value: float
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- class Name633(Enum):
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+ class Name632(Enum):
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  inchi = "inchi"
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@@ -505,7 +505,7 @@ class InChIRepresentationSchema(BaseModel):
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  value: str
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- class Name634(Enum):
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+ class Name633(Enum):
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  inchi_key = "inchi_key"
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@@ -584,7 +584,7 @@ class FileSourceSchema(BaseModel):
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  """
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- class Name635(Enum):
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+ class Name634(Enum):
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
@@ -597,7 +597,7 @@ class Severity(Enum):
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  class MaterialConsistencyCheckSchema(BaseModel):
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- name: Name635
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+ name: Name634
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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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  """
@@ -903,7 +903,7 @@ class LatticeSchema73(BaseModel):
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  )
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- class Name636(Enum):
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+ class Name635(Enum):
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  volume = "volume"
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@@ -917,7 +917,7 @@ class VolumeSchema73(BaseModel):
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  value: float
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- class Name637(Enum):
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+ class Name636(Enum):
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  density = "density"
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@@ -940,7 +940,7 @@ class ScalarSchema75(BaseModel):
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  value: float
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- class Name638(Enum):
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+ class Name637(Enum):
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  symmetry = "symmetry"
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@@ -960,7 +960,7 @@ class SymmetrySchema73(BaseModel):
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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- class Name639(Enum):
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+ class Name638(Enum):
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  elemental_ratio = "elemental_ratio"
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@@ -973,7 +973,7 @@ class ElementalRatio74(BaseModel):
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  """
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- class Name640(Enum):
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  p_norm = "p-norm"
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@@ -986,7 +986,7 @@ class PNorm74(BaseModel):
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  value: float
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- class Name641(Enum):
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+ class Name640(Enum):
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  inchi = "inchi"
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@@ -995,7 +995,7 @@ class InChIRepresentationSchema74(BaseModel):
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  value: str
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- class Name642(Enum):
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+ class Name641(Enum):
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  inchi_key = "inchi_key"
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@@ -1028,14 +1028,14 @@ class DerivedPropertiesSchema74(
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  ] = Field(..., discriminator="name")
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- class Name643(Enum):
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+ class Name642(Enum):
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
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  class MaterialConsistencyCheckSchema73(BaseModel):
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+ name: Name642
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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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  """
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
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  value: float
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- class Name573(Enum):
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+ class Name572(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 Name574(Enum):
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+ class Name573(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 Name575(Enum):
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+ class Name574(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 Name576(Enum):
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  p_norm = "p-norm"
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@@ -354,7 +354,7 @@ class PNorm(BaseModel):
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  value: float
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- class Name577(Enum):
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+ class Name576(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 Name578(Enum):
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+ class Name577(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 Name579(Enum):
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+ class Name578(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: Name578
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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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  """
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
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  value: float
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+ class Name723(Enum):
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  density = "density"
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  value: float
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  symmetry = "symmetry"
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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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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  p_norm = "p-norm"
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  value: float
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  inchi = "inchi"
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  value: str
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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 Name730(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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  """
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  Name of the consistency check that is performed, which is listed in an enum.
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  """
@@ -291,7 +291,7 @@ class VolumeSchema(BaseModel):
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  value: float
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  density = "density"
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  value: float
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  symmetry = "symmetry"
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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  elemental_ratio = "elemental_ratio"
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@@ -347,7 +347,7 @@ class ElementalRatio(BaseModel):
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  """
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  p_norm = "p-norm"
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@@ -360,7 +360,7 @@ class PNorm(BaseModel):
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  value: float
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  inchi = "inchi"
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@@ -369,7 +369,7 @@ class InChIRepresentationSchema(BaseModel):
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  value: str
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@@ -448,7 +448,7 @@ class FileSourceSchema(BaseModel):
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  """
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- class Name719(Enum):
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+ class Name718(Enum):
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
@@ -461,7 +461,7 @@ 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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  """
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
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  density = "density"
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  symmetry = "symmetry"
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@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
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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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  p_norm = "p-norm"
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  value: float
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  inchi = "inchi"
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  value: str
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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 Name652(Enum):
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+ class Name651(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: Name651
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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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  """
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
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  value: float
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  density = "density"
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  symmetry = "symmetry"
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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+ class Name655(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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  p_norm = "p-norm"
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@@ -354,7 +354,7 @@ class PNorm(BaseModel):
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  value: float
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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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  inchi_key = "inchi_key"
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@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
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  """
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- class Name660(Enum):
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+ class Name659(Enum):
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  default = "default"
447
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
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457
457
  class MaterialConsistencyCheckSchema(BaseModel):
458
- name: Name660
458
+ name: Name659
459
459
  """
460
460
  Name of the consistency check that is performed, which is listed in an enum.
461
461
  """
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
285
285
  value: float
286
286
 
287
287
 
288
- class Name679(Enum):
288
+ class Name678(Enum):
289
289
  density = "density"
290
290
 
291
291
 
@@ -308,7 +308,7 @@ class ScalarSchema(BaseModel):
308
308
  value: float
309
309
 
310
310
 
311
- class Name680(Enum):
311
+ class Name679(Enum):
312
312
  symmetry = "symmetry"
313
313
 
314
314
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
328
328
  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
329
329
 
330
330
 
331
- class Name681(Enum):
331
+ class Name680(Enum):
332
332
  elemental_ratio = "elemental_ratio"
333
333
 
334
334
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
341
341
  """
342
342
 
343
343
 
344
- class Name682(Enum):
344
+ class Name681(Enum):
345
345
  p_norm = "p-norm"
346
346
 
347
347
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
354
354
  value: float
355
355
 
356
356
 
357
- class Name683(Enum):
357
+ class Name682(Enum):
358
358
  inchi = "inchi"
359
359
 
360
360
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
363
363
  value: str
364
364
 
365
365
 
366
- class Name684(Enum):
366
+ class Name683(Enum):
367
367
  inchi_key = "inchi_key"
368
368
 
369
369
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
442
442
  """
443
443
 
444
444
 
445
- class Name685(Enum):
445
+ class Name684(Enum):
446
446
  default = "default"
447
447
  atomsTooClose = "atomsTooClose"
448
448
  atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
455
455
 
456
456
 
457
457
  class MaterialConsistencyCheckSchema(BaseModel):
458
- name: Name685
458
+ name: Name684
459
459
  """
460
460
  Name of the consistency check that is performed, which is listed in an enum.
461
461
  """