mat3ra-esse 2025.8.14.post0__py3-none-any.whl → 2025.10.8.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/abstract/_2d_data.py +2 -2
  4. mat3ra/esse/models/core/abstract/_2d_plot.py +2 -6
  5. mat3ra/esse/models/core/primitive/_1d_data_series.py +3 -3
  6. mat3ra/esse/models/core/primitive/axis_3d_names_enum.py +13 -0
  7. mat3ra/esse/models/core/reference/__init__.py +8 -8
  8. mat3ra/esse/models/core/reference/exabyte.py +2 -8
  9. mat3ra/esse/models/core/reference/experiment/__init__.py +2 -2
  10. mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py +1 -78
  11. mat3ra/esse/models/core/reusable/coordinate_conditions/index.py +80 -0
  12. mat3ra/esse/models/core/reusable/hubbard_parameters.py +48 -0
  13. mat3ra/esse/models/core/reusable/kpoint.py +16 -0
  14. mat3ra/esse/models/core/reusable/repetition.py +14 -0
  15. mat3ra/esse/models/definitions/material.py +13 -0
  16. mat3ra/esse/models/element.py +10 -8
  17. mat3ra/esse/models/job/__init__.py +62 -62
  18. mat3ra/esse/models/material/__init__.py +12 -12
  19. mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +80 -80
  20. mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +80 -80
  21. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +35 -35
  22. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +80 -80
  23. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +53 -53
  24. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +53 -53
  25. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +29 -29
  26. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +32 -32
  27. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +12 -12
  28. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +12 -12
  29. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +52 -52
  30. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +32 -32
  31. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +32 -32
  32. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +32 -32
  33. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py +1151 -0
  34. mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +17 -17
  35. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +8 -8
  36. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +12 -12
  37. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +12 -12
  38. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +8 -8
  39. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +12 -12
  40. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +8 -8
  41. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +8 -8
  42. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +8 -8
  43. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +12 -12
  44. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +12 -12
  45. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +12 -12
  46. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +8 -8
  47. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +52 -52
  48. mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +12 -12
  49. mat3ra/esse/models/methods_directory/physical/psp/__init__.py +2 -2
  50. mat3ra/esse/models/methods_directory/physical/psp/file.py +2 -2
  51. mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +2 -2
  52. mat3ra/esse/models/properties_directory/derived_properties.py +6 -6
  53. mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +1 -1
  54. mat3ra/esse/models/properties_directory/elemental/electronegativity.py +1 -2
  55. mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +3 -4
  56. mat3ra/esse/models/properties_directory/jupyter_notebook_endpoint.py +20 -0
  57. mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +4 -8
  58. mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +2 -2
  59. mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +5 -9
  60. mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +4 -8
  61. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +5 -8
  62. mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +2 -2
  63. mat3ra/esse/models/properties_directory/non_scalar/file_content.py +2 -2
  64. mat3ra/esse/models/properties_directory/non_scalar/final_structure.py +22 -0
  65. mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +4 -4
  66. mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +3 -4
  67. mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +3 -4
  68. mat3ra/esse/models/properties_directory/non_scalar/is_relaxed.py +22 -0
  69. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +10 -14
  70. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +10 -14
  71. mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +8 -12
  72. mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +8 -12
  73. mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +5 -7
  74. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +64 -51
  75. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +10 -14
  76. mat3ra/esse/models/properties_directory/non_scalar/workflow.py +2234 -0
  77. mat3ra/esse/models/properties_directory/reusable/hubbard_parameters.py +48 -0
  78. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +1 -1
  79. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +1 -1
  80. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +1 -1
  81. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +3 -3
  82. mat3ra/esse/models/properties_directory/scalar/pressure.py +3 -4
  83. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +3 -3
  84. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +3 -3
  85. mat3ra/esse/models/properties_directory/scalar/total_energy.py +3 -3
  86. mat3ra/esse/models/properties_directory/scalar/total_force.py +3 -4
  87. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +3 -3
  88. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +3 -3
  89. mat3ra/esse/models/properties_directory/structural/atomic_forces.py +5 -5
  90. mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py +3 -3
  91. mat3ra/esse/models/properties_directory/structural/basis/boundary_conditions.py +30 -0
  92. mat3ra/esse/models/properties_directory/structural/basis/predicted_properties.py +82 -0
  93. mat3ra/esse/models/properties_directory/structural/lattice/units/__init__.py +23 -1
  94. mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +5 -5
  95. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +5 -5
  96. mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +1 -1
  97. mat3ra/esse/models/properties_directory/structural/patterns/ring.py +1 -1
  98. mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +1 -1
  99. mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +4 -4
  100. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +6 -6
  101. mat3ra/esse/models/property/base.py +1492 -14
  102. mat3ra/esse/models/property/holder.py +3568 -0
  103. mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py +31 -0
  104. mat3ra/esse/models/property/meta_holder.py +140 -0
  105. mat3ra/esse/models/property/proto_holder.py +86 -0
  106. mat3ra/esse/models/property/raw.py +27 -11
  107. mat3ra/esse/models/property/source.py +24 -1
  108. mat3ra/esse/models/workflow/__init__.py +54 -54
  109. mat3ra/esse/models/workflow/base_flow.py +4 -4
  110. mat3ra/esse/models/workflow/subworkflow/__init__.py +7 -7
  111. mat3ra/esse/models/workflow/subworkflow/unit.py +10 -10
  112. mat3ra/esse/models/workflow/unit/__init__.py +12 -12
  113. mat3ra/esse/models/workflow/unit/io/__init__.py +4 -4
  114. mat3ra/esse/models/workflow/unit/io/db.py +2 -2
  115. mat3ra/esse/models/workflow/unit/io/object_storage.py +1 -1
  116. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/METADATA +1 -1
  117. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/RECORD +122 -118
  118. mat3ra/esse/models/property/meta.py +0 -200
  119. mat3ra/esse/models/software_directory/ml/exabyteml.py +0 -28
  120. mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +0 -879
  121. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +0 -3
  122. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -293
  123. mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +0 -293
  124. mat3ra/esse/models/software_directory/ml/unit/execution/score.py +0 -286
  125. mat3ra/esse/models/software_directory/ml/unit/execution/train.py +0 -297
  126. mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +0 -276
  127. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -167
  128. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -144
  129. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -163
  130. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -148
  131. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -144
  132. /mat3ra/esse/models/{software_directory/ml → properties_directory/reusable}/__init__.py +0 -0
  133. /mat3ra/esse/models/{software_directory/ml/unit → property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e}/__init__.py +0 -0
  134. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/WHEEL +0 -0
  135. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/licenses/LICENSE.md +0 -0
  136. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/top_level.txt +0 -0
@@ -432,30 +432,30 @@ class VolumeSchema(BaseModel):
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  value: float
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- class Name521(Enum):
435
+ class Name572(Enum):
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  density = "density"
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- class Units213(Enum):
439
+ class Units254(Enum):
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  g_cm_3 = "g/cm^3"
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  class DensitySchema(BaseModel):
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  name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
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- units: Optional[Units213] = None
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+ units: Optional[Units254] = None
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  value: float
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449
- class Units214(Enum):
449
+ class Units255(Enum):
450
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  angstrom = "angstrom"
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453
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  class ScalarSchema(BaseModel):
454
- units: Optional[Units214] = None
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+ units: Optional[Units255] = None
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  value: float
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- class Name522(Enum):
458
+ class Name573(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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+ class Name574(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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+ class Name575(Enum):
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  p_norm = "p-norm"
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@@ -501,7 +501,7 @@ class PNorm(BaseModel):
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  value: float
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- class Name525(Enum):
504
+ class Name576(Enum):
505
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  inchi = "inchi"
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@@ -510,7 +510,7 @@ class InChIRepresentationSchema(BaseModel):
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  value: str
511
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- class Name526(Enum):
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+ class Name577(Enum):
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  inchi_key = "inchi_key"
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@@ -589,7 +589,7 @@ class FileSourceSchema(BaseModel):
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  """
590
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591
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592
- class Name527(Enum):
592
+ class Name578(Enum):
593
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  default = "default"
594
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  atomsTooClose = "atomsTooClose"
595
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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: Name527
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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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  """
@@ -878,7 +878,7 @@ class LatticeVectorsSchema61(BaseModel):
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  units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
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- class LatticeUnitsSchema62(BaseModel):
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+ class LatticeUnitsSchema61(BaseModel):
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  length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
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  angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
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@@ -910,50 +910,50 @@ class LatticeSchema61(BaseModel):
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  """
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  vectors: Optional[LatticeVectorsSchema61] = Field(None, title="lattice vectors schema")
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  type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
913
- units: Optional[LatticeUnitsSchema62] = Field(
914
- default_factory=lambda: LatticeUnitsSchema62.model_validate({"length": "angstrom", "angle": "degree"}),
913
+ units: Optional[LatticeUnitsSchema61] = Field(
914
+ default_factory=lambda: LatticeUnitsSchema61.model_validate({"length": "angstrom", "angle": "degree"}),
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  title="Lattice units schema",
916
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  )
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918
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919
- class Name528(Enum):
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+ class Name579(Enum):
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  volume = "volume"
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- class Units215(Enum):
923
+ class Units256(Enum):
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  angstrom_3 = "angstrom^3"
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  class VolumeSchema61(BaseModel):
928
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  name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
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- units: Optional[Units215] = None
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+ units: Optional[Units256] = None
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  value: float
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- class Name529(Enum):
933
+ class Name580(Enum):
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  density = "density"
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- class Units216(Enum):
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+ class Units257(Enum):
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  g_cm_3 = "g/cm^3"
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  class DensitySchema62(BaseModel):
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  name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
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- units: Optional[Units216] = None
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+ units: Optional[Units257] = None
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  value: float
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- class Units217(Enum):
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+ class Units258(Enum):
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  angstrom = "angstrom"
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- class ScalarSchema62(BaseModel):
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- units: Optional[Units217] = None
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+ class ScalarSchema76(BaseModel):
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+ units: Optional[Units258] = None
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  value: float
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- class Name530(Enum):
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+ class Name581(Enum):
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  symmetry = "symmetry"
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@@ -966,14 +966,14 @@ class SymmetrySchema61(BaseModel):
966
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  """
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  space group symbol in Hermann–Mauguin notation
968
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  """
969
- tolerance: Optional[ScalarSchema62] = Field(None, title="scalar schema")
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+ tolerance: Optional[ScalarSchema76] = Field(None, title="scalar schema")
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  """
971
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  tolerance used for symmetry calculation
972
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  """
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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975
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- class Name531(Enum):
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+ class Name582(Enum):
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  elemental_ratio = "elemental_ratio"
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@@ -986,7 +986,7 @@ class ElementalRatio62(BaseModel):
986
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  """
987
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- class Name532(Enum):
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+ class Name583(Enum):
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  p_norm = "p-norm"
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@@ -999,7 +999,7 @@ class PNorm61(BaseModel):
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  value: float
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- class Name533(Enum):
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+ class Name584(Enum):
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  inchi = "inchi"
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@@ -1008,7 +1008,7 @@ class InChIRepresentationSchema62(BaseModel):
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  value: str
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- class Name534(Enum):
1011
+ class Name585(Enum):
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  inchi_key = "inchi_key"
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@@ -1041,14 +1041,14 @@ class DerivedPropertiesSchema62(
1041
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  ] = Field(..., discriminator="name")
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1043
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1044
- class Name535(Enum):
1044
+ class Name586(Enum):
1045
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  default = "default"
1046
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  atomsTooClose = "atomsTooClose"
1047
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  atomsOverlap = "atomsOverlap"
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1049
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1050
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  class MaterialConsistencyCheckSchema61(BaseModel):
1051
- name: Name535
1051
+ name: Name586
1052
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  """
1053
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  Name of the consistency check that is performed, which is listed in an enum.
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  """
@@ -1327,7 +1327,7 @@ class LatticeVectorsSchema62(BaseModel):
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  units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
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1330
- class LatticeUnitsSchema63(BaseModel):
1330
+ class LatticeUnitsSchema62(BaseModel):
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  length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
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  angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
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@@ -1359,50 +1359,50 @@ class LatticeSchema62(BaseModel):
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  """
1360
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  vectors: Optional[LatticeVectorsSchema62] = Field(None, title="lattice vectors schema")
1361
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  type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
1362
- units: Optional[LatticeUnitsSchema63] = Field(
1363
- default_factory=lambda: LatticeUnitsSchema63.model_validate({"length": "angstrom", "angle": "degree"}),
1362
+ units: Optional[LatticeUnitsSchema62] = Field(
1363
+ default_factory=lambda: LatticeUnitsSchema62.model_validate({"length": "angstrom", "angle": "degree"}),
1364
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  title="Lattice units schema",
1365
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  )
1366
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1367
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1368
- class Name536(Enum):
1368
+ class Name587(Enum):
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  volume = "volume"
1370
1370
 
1371
1371
 
1372
- class Units218(Enum):
1372
+ class Units259(Enum):
1373
1373
  angstrom_3 = "angstrom^3"
1374
1374
 
1375
1375
 
1376
1376
  class VolumeSchema62(BaseModel):
1377
1377
  name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
1378
- units: Optional[Units218] = None
1378
+ units: Optional[Units259] = None
1379
1379
  value: float
1380
1380
 
1381
1381
 
1382
- class Name537(Enum):
1382
+ class Name588(Enum):
1383
1383
  density = "density"
1384
1384
 
1385
1385
 
1386
- class Units219(Enum):
1386
+ class Units260(Enum):
1387
1387
  g_cm_3 = "g/cm^3"
1388
1388
 
1389
1389
 
1390
1390
  class DensitySchema63(BaseModel):
1391
1391
  name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
1392
- units: Optional[Units219] = None
1392
+ units: Optional[Units260] = None
1393
1393
  value: float
1394
1394
 
1395
1395
 
1396
- class Units220(Enum):
1396
+ class Units261(Enum):
1397
1397
  angstrom = "angstrom"
1398
1398
 
1399
1399
 
1400
- class ScalarSchema63(BaseModel):
1401
- units: Optional[Units220] = None
1400
+ class ScalarSchema77(BaseModel):
1401
+ units: Optional[Units261] = None
1402
1402
  value: float
1403
1403
 
1404
1404
 
1405
- class Name538(Enum):
1405
+ class Name589(Enum):
1406
1406
  symmetry = "symmetry"
1407
1407
 
1408
1408
 
@@ -1415,14 +1415,14 @@ class SymmetrySchema62(BaseModel):
1415
1415
  """
1416
1416
  space group symbol in Hermann–Mauguin notation
1417
1417
  """
1418
- tolerance: Optional[ScalarSchema63] = Field(None, title="scalar schema")
1418
+ tolerance: Optional[ScalarSchema77] = Field(None, title="scalar schema")
1419
1419
  """
1420
1420
  tolerance used for symmetry calculation
1421
1421
  """
1422
1422
  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
1423
1423
 
1424
1424
 
1425
- class Name539(Enum):
1425
+ class Name590(Enum):
1426
1426
  elemental_ratio = "elemental_ratio"
1427
1427
 
1428
1428
 
@@ -1435,7 +1435,7 @@ class ElementalRatio63(BaseModel):
1435
1435
  """
1436
1436
 
1437
1437
 
1438
- class Name540(Enum):
1438
+ class Name591(Enum):
1439
1439
  p_norm = "p-norm"
1440
1440
 
1441
1441
 
@@ -1448,7 +1448,7 @@ class PNorm62(BaseModel):
1448
1448
  value: float
1449
1449
 
1450
1450
 
1451
- class Name541(Enum):
1451
+ class Name592(Enum):
1452
1452
  inchi = "inchi"
1453
1453
 
1454
1454
 
@@ -1457,7 +1457,7 @@ class InChIRepresentationSchema63(BaseModel):
1457
1457
  value: str
1458
1458
 
1459
1459
 
1460
- class Name542(Enum):
1460
+ class Name593(Enum):
1461
1461
  inchi_key = "inchi_key"
1462
1462
 
1463
1463
 
@@ -1490,14 +1490,14 @@ class DerivedPropertiesSchema63(
1490
1490
  ] = Field(..., discriminator="name")
1491
1491
 
1492
1492
 
1493
- class Name543(Enum):
1493
+ class Name594(Enum):
1494
1494
  default = "default"
1495
1495
  atomsTooClose = "atomsTooClose"
1496
1496
  atomsOverlap = "atomsOverlap"
1497
1497
 
1498
1498
 
1499
1499
  class MaterialConsistencyCheckSchema62(BaseModel):
1500
- name: Name543
1500
+ name: Name594
1501
1501
  """
1502
1502
  Name of the consistency check that is performed, which is listed in an enum.
1503
1503
  """
@@ -432,30 +432,30 @@ class VolumeSchema(BaseModel):
432
432
  value: float
433
433
 
434
434
 
435
- class Name545(Enum):
435
+ class Name596(Enum):
436
436
  density = "density"
437
437
 
438
438
 
439
- class Units222(Enum):
439
+ class Units263(Enum):
440
440
  g_cm_3 = "g/cm^3"
441
441
 
442
442
 
443
443
  class DensitySchema(BaseModel):
444
444
  name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
445
- units: Optional[Units222] = None
445
+ units: Optional[Units263] = None
446
446
  value: float
447
447
 
448
448
 
449
- class Units223(Enum):
449
+ class Units264(Enum):
450
450
  angstrom = "angstrom"
451
451
 
452
452
 
453
453
  class ScalarSchema(BaseModel):
454
- units: Optional[Units223] = None
454
+ units: Optional[Units264] = None
455
455
  value: float
456
456
 
457
457
 
458
- class Name546(Enum):
458
+ class Name597(Enum):
459
459
  symmetry = "symmetry"
460
460
 
461
461
 
@@ -475,7 +475,7 @@ class SymmetrySchema(BaseModel):
475
475
  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
476
476
 
477
477
 
478
- class Name547(Enum):
478
+ class Name598(Enum):
479
479
  elemental_ratio = "elemental_ratio"
480
480
 
481
481
 
@@ -488,7 +488,7 @@ class ElementalRatio(BaseModel):
488
488
  """
489
489
 
490
490
 
491
- class Name548(Enum):
491
+ class Name599(Enum):
492
492
  p_norm = "p-norm"
493
493
 
494
494
 
@@ -501,7 +501,7 @@ class PNorm(BaseModel):
501
501
  value: float
502
502
 
503
503
 
504
- class Name549(Enum):
504
+ class Name600(Enum):
505
505
  inchi = "inchi"
506
506
 
507
507
 
@@ -510,7 +510,7 @@ class InChIRepresentationSchema(BaseModel):
510
510
  value: str
511
511
 
512
512
 
513
- class Name550(Enum):
513
+ class Name601(Enum):
514
514
  inchi_key = "inchi_key"
515
515
 
516
516
 
@@ -589,7 +589,7 @@ class FileSourceSchema(BaseModel):
589
589
  """
590
590
 
591
591
 
592
- class Name551(Enum):
592
+ class Name602(Enum):
593
593
  default = "default"
594
594
  atomsTooClose = "atomsTooClose"
595
595
  atomsOverlap = "atomsOverlap"
@@ -602,7 +602,7 @@ class Severity(Enum):
602
602
 
603
603
 
604
604
  class MaterialConsistencyCheckSchema(BaseModel):
605
- name: Name551
605
+ name: Name602
606
606
  """
607
607
  Name of the consistency check that is performed, which is listed in an enum.
608
608
  """
@@ -878,7 +878,7 @@ class LatticeVectorsSchema64(BaseModel):
878
878
  units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
879
879
 
880
880
 
881
- class LatticeUnitsSchema65(BaseModel):
881
+ class LatticeUnitsSchema64(BaseModel):
882
882
  length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
883
883
  angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
884
884
 
@@ -910,50 +910,50 @@ class LatticeSchema64(BaseModel):
910
910
  """
911
911
  vectors: Optional[LatticeVectorsSchema64] = Field(None, title="lattice vectors schema")
912
912
  type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
913
- units: Optional[LatticeUnitsSchema65] = Field(
914
- default_factory=lambda: LatticeUnitsSchema65.model_validate({"length": "angstrom", "angle": "degree"}),
913
+ units: Optional[LatticeUnitsSchema64] = Field(
914
+ default_factory=lambda: LatticeUnitsSchema64.model_validate({"length": "angstrom", "angle": "degree"}),
915
915
  title="Lattice units schema",
916
916
  )
917
917
 
918
918
 
919
- class Name552(Enum):
919
+ class Name603(Enum):
920
920
  volume = "volume"
921
921
 
922
922
 
923
- class Units224(Enum):
923
+ class Units265(Enum):
924
924
  angstrom_3 = "angstrom^3"
925
925
 
926
926
 
927
927
  class VolumeSchema64(BaseModel):
928
928
  name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
929
- units: Optional[Units224] = None
929
+ units: Optional[Units265] = None
930
930
  value: float
931
931
 
932
932
 
933
- class Name553(Enum):
933
+ class Name604(Enum):
934
934
  density = "density"
935
935
 
936
936
 
937
- class Units225(Enum):
937
+ class Units266(Enum):
938
938
  g_cm_3 = "g/cm^3"
939
939
 
940
940
 
941
941
  class DensitySchema65(BaseModel):
942
942
  name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
943
- units: Optional[Units225] = None
943
+ units: Optional[Units266] = None
944
944
  value: float
945
945
 
946
946
 
947
- class Units226(Enum):
947
+ class Units267(Enum):
948
948
  angstrom = "angstrom"
949
949
 
950
950
 
951
- class ScalarSchema65(BaseModel):
952
- units: Optional[Units226] = None
951
+ class ScalarSchema79(BaseModel):
952
+ units: Optional[Units267] = None
953
953
  value: float
954
954
 
955
955
 
956
- class Name554(Enum):
956
+ class Name605(Enum):
957
957
  symmetry = "symmetry"
958
958
 
959
959
 
@@ -966,14 +966,14 @@ class SymmetrySchema64(BaseModel):
966
966
  """
967
967
  space group symbol in Hermann–Mauguin notation
968
968
  """
969
- tolerance: Optional[ScalarSchema65] = Field(None, title="scalar schema")
969
+ tolerance: Optional[ScalarSchema79] = Field(None, title="scalar schema")
970
970
  """
971
971
  tolerance used for symmetry calculation
972
972
  """
973
973
  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
974
974
 
975
975
 
976
- class Name555(Enum):
976
+ class Name606(Enum):
977
977
  elemental_ratio = "elemental_ratio"
978
978
 
979
979
 
@@ -986,7 +986,7 @@ class ElementalRatio65(BaseModel):
986
986
  """
987
987
 
988
988
 
989
- class Name556(Enum):
989
+ class Name607(Enum):
990
990
  p_norm = "p-norm"
991
991
 
992
992
 
@@ -999,7 +999,7 @@ class PNorm64(BaseModel):
999
999
  value: float
1000
1000
 
1001
1001
 
1002
- class Name557(Enum):
1002
+ class Name608(Enum):
1003
1003
  inchi = "inchi"
1004
1004
 
1005
1005
 
@@ -1008,7 +1008,7 @@ class InChIRepresentationSchema65(BaseModel):
1008
1008
  value: str
1009
1009
 
1010
1010
 
1011
- class Name558(Enum):
1011
+ class Name609(Enum):
1012
1012
  inchi_key = "inchi_key"
1013
1013
 
1014
1014
 
@@ -1041,14 +1041,14 @@ class DerivedPropertiesSchema65(
1041
1041
  ] = Field(..., discriminator="name")
1042
1042
 
1043
1043
 
1044
- class Name559(Enum):
1044
+ class Name610(Enum):
1045
1045
  default = "default"
1046
1046
  atomsTooClose = "atomsTooClose"
1047
1047
  atomsOverlap = "atomsOverlap"
1048
1048
 
1049
1049
 
1050
1050
  class MaterialConsistencyCheckSchema64(BaseModel):
1051
- name: Name559
1051
+ name: Name610
1052
1052
  """
1053
1053
  Name of the consistency check that is performed, which is listed in an enum.
1054
1054
  """