mat3ra-esse 2025.5.17.post1__py3-none-any.whl → 2025.6.5.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/apse/file/applications/espresso/7.2/pw_x.py +6 -6
  4. mat3ra/esse/models/apse/materials/builders/slab/pymatgen/parameters.py +3 -3
  5. mat3ra/esse/models/coordinates_shape_enum.py +15 -0
  6. mat3ra/esse/models/core/primitive/array_of_3_integers.py +13 -0
  7. mat3ra/esse/models/core/reusable/axis_enum.py +13 -0
  8. mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py +31 -0
  9. mat3ra/esse/models/core/reusable/coordinate_conditions/base.py +21 -0
  10. mat3ra/esse/models/core/reusable/coordinate_conditions/box.py +24 -0
  11. mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py +26 -0
  12. mat3ra/esse/models/core/reusable/coordinate_conditions/enum.py +15 -0
  13. mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py +24 -0
  14. mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py +24 -0
  15. mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py +27 -0
  16. mat3ra/esse/models/core/reusable/energy.py +2 -2
  17. mat3ra/esse/models/element.py +6 -6
  18. mat3ra/esse/models/material/__init__.py +14 -14
  19. mat3ra/esse/models/material/reusable/coordinate_conditions/base.py +21 -0
  20. mat3ra/esse/models/material/reusable/coordinate_conditions/box.py +24 -0
  21. mat3ra/esse/models/material/reusable/coordinate_conditions/cylinder.py +26 -0
  22. mat3ra/esse/models/material/reusable/coordinate_conditions/plane.py +24 -0
  23. mat3ra/esse/models/material/reusable/coordinate_conditions/sphere.py +24 -0
  24. mat3ra/esse/models/material/reusable/coordinate_conditions/triangular_prism.py +27 -0
  25. mat3ra/esse/models/material/reusable/slab/slab_configuration_with_termination.py +589 -0
  26. mat3ra/esse/models/material/reusable/slab/slab_with_termination.py +593 -0
  27. mat3ra/esse/models/material/reusable/slab/two_slabs_stack.py +618 -0
  28. mat3ra/esse/models/material/reusable/slab_configuration_with_termination.py +712 -0
  29. mat3ra/esse/models/material/reusable/stack/slab_configuration_with_termination.py +593 -0
  30. mat3ra/esse/models/material/reusable/stack/slab_in_stack.py +720 -0
  31. mat3ra/esse/models/material/reusable/stack/stack_of_slabs.py +737 -0
  32. mat3ra/esse/models/material/reusable/stack/stack_of_two_slabs.py +737 -0
  33. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py +25 -0
  34. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py +27 -0
  35. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py +14 -14
  36. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/configuration.py +14 -14
  37. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/configuration.py +14 -14
  38. mat3ra/esse/models/materials_category/defects/configuration.py +14 -14
  39. mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py +14 -14
  40. mat3ra/esse/models/materials_category/defects/{zero_dimensional/complex/pair.py → two_dimensional/grain_boundary_plane/configuration.py} +163 -497
  41. mat3ra/esse/models/materials_category/defects/two_dimensional/island/condition_json.py +28 -0
  42. mat3ra/esse/models/materials_category/defects/two_dimensional/island/configuration.py +163 -48
  43. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/configuration.py +130 -130
  44. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py +14 -14
  45. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py +14 -14
  46. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py +14 -14
  47. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py +14 -14
  48. mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +737 -0
  49. mat3ra/esse/models/materials_category/{defects/slab/configuration.py → pristine_structures/three_dimensional/ideal_crystal.py} +142 -24
  50. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +730 -0
  51. mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py +17 -21
  52. mat3ra/esse/models/materials_category_components/entities/auxiliary/three_dimensional/__init__.py +3 -0
  53. mat3ra/esse/models/materials_category_components/entities/auxiliary/three_dimensional/supercell_matrix_3d.py +27 -0
  54. mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/__init__.py +3 -0
  55. mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/miller_indices.py +16 -0
  56. mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/supercell_matrix_2d.py +25 -0
  57. mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/termination.py +144 -0
  58. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/__init__.py +3 -0
  59. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +13 -0
  60. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/__init__.py +3 -0
  61. mat3ra/esse/models/{materials_category/defects/zero_dimensional/slab/configuration.py → materials_category_components/entities/core/three_dimensional/crystal.py} +142 -46
  62. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/void.py +32 -0
  63. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/__init__.py +3 -0
  64. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +27 -0
  65. mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/__init__.py +3 -0
  66. mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/atom.py +134 -0
  67. mat3ra/esse/models/materials_category_components/entities/reusable/__init__.py +3 -0
  68. mat3ra/esse/models/materials_category_components/entities/reusable/repetitions.py +25 -0
  69. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/__init__.py +3 -0
  70. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +544 -0
  71. mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom/base_configuration.py → materials_category_components/entities/reusable/three_dimensional/strained_uniform.py} +147 -24
  72. mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom/configuration.py → materials_category_components/entities/reusable/three_dimensional/supercell.py} +150 -26
  73. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/__init__.py +3 -0
  74. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +683 -0
  75. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +683 -0
  76. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +687 -0
  77. mat3ra/esse/models/{materials_category/defects/by_host/two_dimensional/configuration.py → materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py} +23 -28
  78. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py +717 -0
  79. mat3ra/esse/models/materials_category_components/operations/core/combinations/__init__.py +3 -0
  80. mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py +583 -0
  81. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +555 -0
  82. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack_component.py +554 -0
  83. mat3ra/esse/models/materials_category_components/operations/core/modifications/__init__.py +3 -0
  84. mat3ra/esse/models/materials_category_components/operations/core/modifications/repeat.py +27 -0
  85. mat3ra/esse/models/materials_category_components/operations/core/modifications/strain.py +19 -0
  86. mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
  87. mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +2 -2
  88. mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +2 -2
  89. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  90. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  91. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  92. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  93. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  94. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  95. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  96. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  97. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  98. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  99. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  100. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  101. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  102. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  103. mat3ra/esse/models/properties_directory/structural/basis/__init__.py +2 -2
  104. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  105. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  106. {mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.6.5.post0.dist-info}/METADATA +1 -1
  107. {mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.6.5.post0.dist-info}/RECORD +117 -65
  108. {mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.6.5.post0.dist-info}/WHEEL +1 -1
  109. mat3ra/esse/models/materials_category/defects/enums/atom_placement_method.py +0 -22
  110. mat3ra/esse/models/materials_category/defects/enums/complex_defect_type.py +0 -18
  111. mat3ra/esse/models/materials_category/defects/enums/coordinates_shape.py +0 -21
  112. mat3ra/esse/models/materials_category/defects/enums/slab_defect_type.py +0 -19
  113. mat3ra/esse/models/materials_category/defects/enums.py +0 -13
  114. mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary/configuration.py +0 -1105
  115. mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/configuration.py +0 -1026
  116. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/base_configuration.py +0 -30
  117. /mat3ra/esse/models/{materials_category/defects/by_host/two_dimensional → material/reusable/coordinate_conditions}/__init__.py +0 -0
  118. /mat3ra/esse/models/{materials_category/defects/slab → material/reusable/stack}/__init__.py +0 -0
  119. /mat3ra/esse/models/{materials_category/defects/two_dimensional/slab_grain_boundary → material/reusable/supercell}/__init__.py +0 -0
  120. /mat3ra/esse/models/materials_category/defects/{zero_dimensional/adatom → two_dimensional/grain_boundary_plane}/__init__.py +0 -0
  121. /mat3ra/esse/models/materials_category/{defects/zero_dimensional/complex → multi_material/interfaces}/__init__.py +0 -0
  122. /mat3ra/esse/models/materials_category/{defects/zero_dimensional/defect_pair → pristine_structures/three_dimensional}/__init__.py +0 -0
  123. /mat3ra/esse/models/materials_category/{defects/zero_dimensional/slab → pristine_structures/two_dimensional}/__init__.py +0 -0
  124. {mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.6.5.post0.dist-info}/licenses/LICENSE.md +0 -0
  125. {mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.6.5.post0.dist-info}/top_level.txt +0 -0
@@ -252,13 +252,13 @@ class Value(Enum):
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  Og = "Og"
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- class Value23(Enum):
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+ class Value25(Enum):
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  X = "X"
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  Vac = "Vac"
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  class AtomicElementSchema(BaseModel):
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- value: Union[Value, Value23]
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+ value: Union[Value, Value25]
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  """
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  All elements, including extra elements
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  """
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  value: float
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- class Name64(Enum):
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+ class Name72(Enum):
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  density = "density"
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- class Units31(Enum):
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+ class Units34(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[Units31] = None
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+ units: Optional[Units34] = None
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  value: float
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- class Units32(Enum):
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+ class Units35(Enum):
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  angstrom = "angstrom"
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  class ScalarSchema(BaseModel):
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- units: Optional[Units32] = None
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+ units: Optional[Units35] = None
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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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- class Name66(Enum):
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  elemental_ratio = "elemental_ratio"
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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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  """
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  default = "default"
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  atomsTooClose = "atomsTooClose"
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  inchi = "inchi"
480
480
 
481
481
 
@@ -484,7 +484,7 @@ class InChIRepresentationSchema(BaseModel):
484
484
  value: str
485
485
 
486
486
 
487
- class Name93(Enum):
487
+ class Name101(Enum):
488
488
  inchi_key = "inchi_key"
489
489
 
490
490
 
@@ -563,7 +563,7 @@ class FileSourceSchema(BaseModel):
563
563
  """
564
564
 
565
565
 
566
- class Name94(Enum):
566
+ class Name102(Enum):
567
567
  default = "default"
568
568
  atomsTooClose = "atomsTooClose"
569
569
  atomsOverlap = "atomsOverlap"
@@ -576,7 +576,7 @@ class Severity(Enum):
576
576
 
577
577
 
578
578
  class MaterialConsistencyCheckSchema(BaseModel):
579
- name: Name94
579
+ name: Name102
580
580
  """
581
581
  Name of the consistency check that is performed, which is listed in an enum.
582
582
  """
@@ -252,13 +252,13 @@ class Value(Enum):
252
252
  Og = "Og"
253
253
 
254
254
 
255
- class Value27(Enum):
255
+ class Value29(Enum):
256
256
  X = "X"
257
257
  Vac = "Vac"
258
258
 
259
259
 
260
260
  class AtomicElementSchema(BaseModel):
261
- value: Union[Value, Value27]
261
+ value: Union[Value, Value29]
262
262
  """
263
263
  All elements, including extra elements
264
264
  """
@@ -406,30 +406,30 @@ class VolumeSchema(BaseModel):
406
406
  value: float
407
407
 
408
408
 
409
- class Name80(Enum):
409
+ class Name88(Enum):
410
410
  density = "density"
411
411
 
412
412
 
413
- class Units37(Enum):
413
+ class Units40(Enum):
414
414
  g_cm_3 = "g/cm^3"
415
415
 
416
416
 
417
417
  class DensitySchema(BaseModel):
418
418
  name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
419
- units: Optional[Units37] = None
419
+ units: Optional[Units40] = None
420
420
  value: float
421
421
 
422
422
 
423
- class Units38(Enum):
423
+ class Units41(Enum):
424
424
  angstrom = "angstrom"
425
425
 
426
426
 
427
427
  class ScalarSchema(BaseModel):
428
- units: Optional[Units38] = None
428
+ units: Optional[Units41] = None
429
429
  value: float
430
430
 
431
431
 
432
- class Name81(Enum):
432
+ class Name89(Enum):
433
433
  symmetry = "symmetry"
434
434
 
435
435
 
@@ -449,7 +449,7 @@ class SymmetrySchema(BaseModel):
449
449
  name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
450
450
 
451
451
 
452
- class Name82(Enum):
452
+ class Name90(Enum):
453
453
  elemental_ratio = "elemental_ratio"
454
454
 
455
455
 
@@ -462,7 +462,7 @@ class ElementalRatio(BaseModel):
462
462
  """
463
463
 
464
464
 
465
- class Name83(Enum):
465
+ class Name91(Enum):
466
466
  p_norm = "p-norm"
467
467
 
468
468
 
@@ -475,7 +475,7 @@ class PNorm(BaseModel):
475
475
  value: float
476
476
 
477
477
 
478
- class Name84(Enum):
478
+ class Name92(Enum):
479
479
  inchi = "inchi"
480
480
 
481
481
 
@@ -484,7 +484,7 @@ class InChIRepresentationSchema(BaseModel):
484
484
  value: str
485
485
 
486
486
 
487
- class Name85(Enum):
487
+ class Name93(Enum):
488
488
  inchi_key = "inchi_key"
489
489
 
490
490
 
@@ -563,7 +563,7 @@ class FileSourceSchema(BaseModel):
563
563
  """
564
564
 
565
565
 
566
- class Name86(Enum):
566
+ class Name94(Enum):
567
567
  default = "default"
568
568
  atomsTooClose = "atomsTooClose"
569
569
  atomsOverlap = "atomsOverlap"
@@ -576,7 +576,7 @@ class Severity(Enum):
576
576
 
577
577
 
578
578
  class MaterialConsistencyCheckSchema(BaseModel):
579
- name: Name86
579
+ name: Name94
580
580
  """
581
581
  Name of the consistency check that is performed, which is listed in an enum.
582
582
  """