mat3ra-esse 2025.8.20.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/__init__.py +3 -0
  78. mat3ra/esse/models/properties_directory/reusable/hubbard_parameters.py +48 -0
  79. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +1 -1
  80. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +1 -1
  81. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +1 -1
  82. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +3 -3
  83. mat3ra/esse/models/properties_directory/scalar/pressure.py +3 -4
  84. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +3 -3
  85. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +3 -3
  86. mat3ra/esse/models/properties_directory/scalar/total_energy.py +3 -3
  87. mat3ra/esse/models/properties_directory/scalar/total_force.py +3 -4
  88. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +3 -3
  89. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +3 -3
  90. mat3ra/esse/models/properties_directory/structural/atomic_forces.py +5 -5
  91. mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py +3 -3
  92. mat3ra/esse/models/properties_directory/structural/basis/boundary_conditions.py +30 -0
  93. mat3ra/esse/models/properties_directory/structural/basis/predicted_properties.py +82 -0
  94. mat3ra/esse/models/properties_directory/structural/lattice/units/__init__.py +23 -1
  95. mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +5 -5
  96. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +5 -5
  97. mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +1 -1
  98. mat3ra/esse/models/properties_directory/structural/patterns/ring.py +1 -1
  99. mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +1 -1
  100. mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +4 -4
  101. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +6 -6
  102. mat3ra/esse/models/property/base.py +1492 -14
  103. mat3ra/esse/models/property/holder.py +3568 -0
  104. mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/__init__.py +3 -0
  105. mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py +31 -0
  106. mat3ra/esse/models/property/meta_holder.py +140 -0
  107. mat3ra/esse/models/property/proto_holder.py +86 -0
  108. mat3ra/esse/models/property/raw.py +27 -11
  109. mat3ra/esse/models/property/source.py +26 -3
  110. mat3ra/esse/models/workflow/__init__.py +54 -54
  111. mat3ra/esse/models/workflow/base_flow.py +4 -4
  112. mat3ra/esse/models/workflow/subworkflow/__init__.py +13 -13
  113. mat3ra/esse/models/workflow/subworkflow/unit.py +10 -10
  114. mat3ra/esse/models/workflow/unit/__init__.py +12 -12
  115. mat3ra/esse/models/workflow/unit/io/__init__.py +4 -4
  116. mat3ra/esse/models/workflow/unit/io/db.py +2 -2
  117. mat3ra/esse/models/workflow/unit/io/object_storage.py +1 -1
  118. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/METADATA +1 -1
  119. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/RECORD +122 -103
  120. mat3ra/esse/models/property/meta.py +0 -200
  121. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/WHEEL +0 -0
  122. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/licenses/LICENSE.md +0 -0
  123. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/top_level.txt +0 -0
@@ -419,7 +419,7 @@ class VolumeSchema(BaseModel):
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  value: float
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- class Name192(Enum):
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+ class Name193(Enum):
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  density = "density"
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@@ -442,7 +442,7 @@ class ScalarSchema(BaseModel):
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  value: float
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- class Name193(Enum):
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+ class Name194(Enum):
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  symmetry = "symmetry"
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@@ -462,7 +462,7 @@ class SymmetrySchema(BaseModel):
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  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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- class Name194(Enum):
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+ class Name195(Enum):
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  elemental_ratio = "elemental_ratio"
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  """
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- class Name195(Enum):
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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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  """
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
@@ -589,7 +589,7 @@ 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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  """
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  )
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  volume = "volume"
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  value: float
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  value: float
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  symmetry = "symmetry"
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@@ -952,7 +952,7 @@ class SymmetrySchema24(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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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  atomsOverlap = "atomsOverlap"
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  class MaterialConsistencyCheckSchema24(BaseModel):
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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@@ -1789,7 +1789,7 @@ class LatticeSchema26(BaseModel):
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@@ -1846,7 +1846,7 @@ class SymmetrySchema26(BaseModel):
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@@ -1914,14 +1914,14 @@ class DerivedPropertiesSchema26(
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  default = "default"
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1926
1926
  Name of the consistency check that is performed, which is listed in an enum.
1927
1927
  """
@@ -2227,7 +2227,7 @@ class LatticeSchema27(BaseModel):
2227
2227
  )
2228
2228
 
2229
2229
 
2230
- class Name223(Enum):
2230
+ class Name224(Enum):
2231
2231
  volume = "volume"
2232
2232
 
2233
2233
 
@@ -2241,7 +2241,7 @@ class VolumeSchema27(BaseModel):
2241
2241
  value: float
2242
2242
 
2243
2243
 
2244
- class Name224(Enum):
2244
+ class Name225(Enum):
2245
2245
  density = "density"
2246
2246
 
2247
2247
 
@@ -2264,7 +2264,7 @@ class ScalarSchema28(BaseModel):
2264
2264
  value: float
2265
2265
 
2266
2266
 
2267
- class Name225(Enum):
2267
+ class Name226(Enum):
2268
2268
  symmetry = "symmetry"
2269
2269
 
2270
2270
 
@@ -2284,7 +2284,7 @@ class SymmetrySchema27(BaseModel):
2284
2284
  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
2285
2285
 
2286
2286
 
2287
- class Name226(Enum):
2287
+ class Name227(Enum):
2288
2288
  elemental_ratio = "elemental_ratio"
2289
2289
 
2290
2290
 
@@ -2297,7 +2297,7 @@ class ElementalRatio27(BaseModel):
2297
2297
  """
2298
2298
 
2299
2299
 
2300
- class Name227(Enum):
2300
+ class Name228(Enum):
2301
2301
  p_norm = "p-norm"
2302
2302
 
2303
2303
 
@@ -2310,7 +2310,7 @@ class PNorm27(BaseModel):
2310
2310
  value: float
2311
2311
 
2312
2312
 
2313
- class Name228(Enum):
2313
+ class Name229(Enum):
2314
2314
  inchi = "inchi"
2315
2315
 
2316
2316
 
@@ -2319,7 +2319,7 @@ class InChIRepresentationSchema27(BaseModel):
2319
2319
  value: str
2320
2320
 
2321
2321
 
2322
- class Name229(Enum):
2322
+ class Name230(Enum):
2323
2323
  inchi_key = "inchi_key"
2324
2324
 
2325
2325
 
@@ -2352,14 +2352,14 @@ class DerivedPropertiesSchema27(
2352
2352
  ] = Field(..., discriminator="name")
2353
2353
 
2354
2354
 
2355
- class Name230(Enum):
2355
+ class Name231(Enum):
2356
2356
  default = "default"
2357
2357
  atomsTooClose = "atomsTooClose"
2358
2358
  atomsOverlap = "atomsOverlap"
2359
2359
 
2360
2360
 
2361
2361
  class MaterialConsistencyCheckSchema27(BaseModel):
2362
- name: Name230
2362
+ name: Name231
2363
2363
  """
2364
2364
  Name of the consistency check that is performed, which is listed in an enum.
2365
2365
  """
@@ -2714,7 +2714,7 @@ class LatticeSchema28(BaseModel):
2714
2714
  )
2715
2715
 
2716
2716
 
2717
- class Name231(Enum):
2717
+ class Name232(Enum):
2718
2718
  volume = "volume"
2719
2719
 
2720
2720
 
@@ -2728,7 +2728,7 @@ class VolumeSchema28(BaseModel):
2728
2728
  value: float
2729
2729
 
2730
2730
 
2731
- class Name232(Enum):
2731
+ class Name233(Enum):
2732
2732
  density = "density"
2733
2733
 
2734
2734
 
@@ -2751,7 +2751,7 @@ class ScalarSchema29(BaseModel):
2751
2751
  value: float
2752
2752
 
2753
2753
 
2754
- class Name233(Enum):
2754
+ class Name234(Enum):
2755
2755
  symmetry = "symmetry"
2756
2756
 
2757
2757
 
@@ -2771,7 +2771,7 @@ class SymmetrySchema28(BaseModel):
2771
2771
  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
2772
2772
 
2773
2773
 
2774
- class Name234(Enum):
2774
+ class Name235(Enum):
2775
2775
  elemental_ratio = "elemental_ratio"
2776
2776
 
2777
2777
 
@@ -2784,7 +2784,7 @@ class ElementalRatio28(BaseModel):
2784
2784
  """
2785
2785
 
2786
2786
 
2787
- class Name235(Enum):
2787
+ class Name236(Enum):
2788
2788
  p_norm = "p-norm"
2789
2789
 
2790
2790
 
@@ -2797,7 +2797,7 @@ class PNorm28(BaseModel):
2797
2797
  value: float
2798
2798
 
2799
2799
 
2800
- class Name236(Enum):
2800
+ class Name237(Enum):
2801
2801
  inchi = "inchi"
2802
2802
 
2803
2803
 
@@ -2806,7 +2806,7 @@ class InChIRepresentationSchema28(BaseModel):
2806
2806
  value: str
2807
2807
 
2808
2808
 
2809
- class Name237(Enum):
2809
+ class Name238(Enum):
2810
2810
  inchi_key = "inchi_key"
2811
2811
 
2812
2812
 
@@ -2839,14 +2839,14 @@ class DerivedPropertiesSchema28(
2839
2839
  ] = Field(..., discriminator="name")
2840
2840
 
2841
2841
 
2842
- class Name238(Enum):
2842
+ class Name239(Enum):
2843
2843
  default = "default"
2844
2844
  atomsTooClose = "atomsTooClose"
2845
2845
  atomsOverlap = "atomsOverlap"
2846
2846
 
2847
2847
 
2848
2848
  class MaterialConsistencyCheckSchema28(BaseModel):
2849
- name: Name238
2849
+ name: Name239
2850
2850
  """
2851
2851
  Name of the consistency check that is performed, which is listed in an enum.
2852
2852
  """