mat3ra-esse 2025.6.5.post0__py3-none-any.whl → 2025.6.30.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/materials_category/pristine_structures/two_dimensional/slab.py +428 -15
  5. mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/termination.py +1 -1
  6. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +526 -2
  7. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +14 -14
  8. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +14 -14
  9. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +14 -14
  10. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +1 -1
  11. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +1 -1
  12. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +1 -1
  13. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py +428 -15
  14. mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py +413 -0
  15. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +427 -14
  16. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack_component.py +427 -14
  17. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  18. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  19. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  20. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  21. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  22. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  23. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  24. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  25. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  26. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  27. {mat3ra_esse-2025.6.5.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/METADATA +1 -1
  28. {mat3ra_esse-2025.6.5.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/RECORD +31 -144
  29. mat3ra/esse/models/coordinates_shape_enum.py +0 -15
  30. mat3ra/esse/models/core/abstract/2d_data.py +0 -17
  31. mat3ra/esse/models/core/abstract/2d_plot.py +0 -34
  32. mat3ra/esse/models/core/abstract/3d_grid.py +0 -14
  33. mat3ra/esse/models/core/abstract/3d_tensor.py +0 -19
  34. mat3ra/esse/models/core/abstract/3d_vector_basis.py +0 -15
  35. mat3ra/esse/models/core/abstract/_3d_tensor.py +0 -19
  36. mat3ra/esse/models/core/abstract/_3d_vector_basis.py +0 -15
  37. mat3ra/esse/models/core/abstract/point.py +0 -13
  38. mat3ra/esse/models/core/abstract/vector.py +0 -13
  39. mat3ra/esse/models/core/primitive/1d_data_series.py +0 -13
  40. mat3ra/esse/models/core/primitive/3d_lattice.py +0 -34
  41. mat3ra/esse/models/core/primitive/_3d_lattice.py +0 -34
  42. mat3ra/esse/models/core/reusable/accuracy_level.py +0 -27
  43. mat3ra/esse/models/core/reusable/atomic_strings.py +0 -24
  44. mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py +0 -26
  45. mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py +0 -24
  46. mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py +0 -24
  47. mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py +0 -27
  48. mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py +0 -3
  49. mat3ra/esse/models/core/reusable/energy_accuracy_levels.py +0 -31
  50. mat3ra/esse/models/enums/__init__.py +0 -3
  51. mat3ra/esse/models/enums/chemical_elements.py +0 -13
  52. mat3ra/esse/models/material/builders/base/__init__.py +0 -3
  53. mat3ra/esse/models/material/builders/base/selector_parameters.py +0 -16
  54. mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py +0 -3
  55. mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/builder_parameters.py +0 -28
  56. mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py +0 -151
  57. mat3ra/esse/models/material/reusable/__init__.py +0 -3
  58. mat3ra/esse/models/material/reusable/coordinate_conditions/__init__.py +0 -3
  59. mat3ra/esse/models/material/reusable/coordinate_conditions/base.py +0 -21
  60. mat3ra/esse/models/material/reusable/coordinate_conditions/box.py +0 -24
  61. mat3ra/esse/models/material/reusable/coordinate_conditions/cylinder.py +0 -26
  62. mat3ra/esse/models/material/reusable/coordinate_conditions/plane.py +0 -24
  63. mat3ra/esse/models/material/reusable/coordinate_conditions/sphere.py +0 -24
  64. mat3ra/esse/models/material/reusable/coordinate_conditions/triangular_prism.py +0 -27
  65. mat3ra/esse/models/material/reusable/repetitions.py +0 -25
  66. mat3ra/esse/models/material/reusable/slab/__init__.py +0 -3
  67. mat3ra/esse/models/material/reusable/slab/enums/__init__.py +0 -3
  68. mat3ra/esse/models/material/reusable/slab/enums/exposed_face.py +0 -13
  69. mat3ra/esse/models/material/reusable/slab/enums.py +0 -13
  70. mat3ra/esse/models/material/reusable/slab/miller_indices.py +0 -16
  71. mat3ra/esse/models/material/reusable/slab/number_of_layers.py +0 -16
  72. mat3ra/esse/models/material/reusable/slab/slab_configuration_with_termination.py +0 -589
  73. mat3ra/esse/models/material/reusable/slab/slab_with_termination.py +0 -593
  74. mat3ra/esse/models/material/reusable/slab/termination.py +0 -144
  75. mat3ra/esse/models/material/reusable/slab/two_slabs_stack.py +0 -618
  76. mat3ra/esse/models/material/reusable/slab/vacuum.py +0 -16
  77. mat3ra/esse/models/material/reusable/slab_configuration_with_termination.py +0 -712
  78. mat3ra/esse/models/material/reusable/stack/__init__.py +0 -3
  79. mat3ra/esse/models/material/reusable/stack/slab_configuration_with_termination.py +0 -593
  80. mat3ra/esse/models/material/reusable/stack/slab_in_stack.py +0 -720
  81. mat3ra/esse/models/material/reusable/stack/stack_of_slabs.py +0 -737
  82. mat3ra/esse/models/material/reusable/stack/stack_of_two_slabs.py +0 -737
  83. mat3ra/esse/models/material/reusable/supercell/__init__.py +0 -3
  84. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py +0 -25
  85. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py +0 -27
  86. mat3ra/esse/models/material/reusable/supercell_matrix_2d.py +0 -25
  87. mat3ra/esse/models/material/reusable/supercell_matrix_3d.py +0 -27
  88. mat3ra/esse/models/materials_category/defects/__init__.py +0 -3
  89. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/__init__.py +0 -3
  90. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py +0 -672
  91. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/__init__.py +0 -3
  92. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/configuration.py +0 -549
  93. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/__init__.py +0 -3
  94. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/configuration.py +0 -550
  95. mat3ra/esse/models/materials_category/defects/configuration.py +0 -545
  96. mat3ra/esse/models/materials_category/defects/enums/__init__.py +0 -3
  97. mat3ra/esse/models/materials_category/defects/enums/point_defect_type.py +0 -13
  98. mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/__init__.py +0 -3
  99. mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py +0 -563
  100. mat3ra/esse/models/materials_category/defects/two_dimensional/grain_boundary_plane/__init__.py +0 -3
  101. mat3ra/esse/models/materials_category/defects/two_dimensional/grain_boundary_plane/configuration.py +0 -1200
  102. mat3ra/esse/models/materials_category/defects/two_dimensional/island/__init__.py +0 -3
  103. mat3ra/esse/models/materials_category/defects/two_dimensional/island/condition_json.py +0 -28
  104. mat3ra/esse/models/materials_category/defects/two_dimensional/island/configuration.py +0 -564
  105. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/__init__.py +0 -3
  106. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/configuration.py +0 -1538
  107. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/__init__.py +0 -3
  108. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py +0 -672
  109. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/__init__.py +0 -3
  110. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py +0 -672
  111. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/__init__.py +0 -3
  112. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py +0 -672
  113. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/__init__.py +0 -3
  114. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py +0 -672
  115. mat3ra/esse/models/materials_category/multi_material/interfaces/__init__.py +0 -3
  116. mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +0 -737
  117. mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py +0 -3
  118. mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py +0 -567
  119. mat3ra/esse/models/methods_directory/physical/psp/file/__init__.py +0 -129
  120. mat3ra/esse/models/methods_directory/physical/psp/file_data_item/__init__.py +0 -111
  121. mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py +0 -74
  122. mat3ra/esse/models/property/base/__init__.py +0 -200
  123. mat3ra/esse/models/property/meta/__init__.py +0 -200
  124. mat3ra/esse/models/property/raw/__init__.py +0 -200
  125. mat3ra/esse/models/property/source/__init__.py +0 -150
  126. mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/__init__.py +0 -3
  127. mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/atoms.py +0 -41
  128. mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/db_entry.py +0 -55
  129. mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +0 -3
  130. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +0 -3
  131. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +0 -51
  132. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +0 -34
  133. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py +0 -111
  134. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +0 -36
  135. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py +0 -169
  136. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py +0 -139
  137. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +0 -194
  138. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +0 -422
  139. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +0 -73
  140. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +0 -841
  141. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw_x.py +0 -1990
  142. {mat3ra_esse-2025.6.5.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/WHEEL +0 -0
  143. {mat3ra_esse-2025.6.5.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/licenses/LICENSE.md +0 -0
  144. {mat3ra_esse-2025.6.5.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/material/reusable/supercell/__init__.py DELETED
@@ -1,3 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: schema
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- # version: 0.28.5
mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py DELETED
@@ -1,25 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: material/reusable/supercell/supercell_matrix_2d.json
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- # version: 0.28.5
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-
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- from __future__ import annotations
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-
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- from typing import List, Optional
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-
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- from pydantic import Field, RootModel
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-
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- class SupercellMatrix2DSchemaItem(RootModel[List[int]]):
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- root: List[int]
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-
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- class SupercellMatrix2DSchema(RootModel[Optional[List[SupercellMatrix2DSchemaItem]]]):
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- root: Optional[List[SupercellMatrix2DSchemaItem]] = Field(
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- default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]],
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- max_length=2,
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- min_length=2,
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- title="Supercell Matrix 2D Schema",
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- )
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- """
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- Supercell matrix for xy plane transformations
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- """
mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py DELETED
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- # generated by datamodel-codegen:
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- # filename: material/reusable/supercell/supercell_matrix_3d.json
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- # version: 0.28.5
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-
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- from __future__ import annotations
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- from typing import List, Optional
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-
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- from pydantic import Field, RootModel
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- class SupercellMatrix3DSchemaItem(RootModel[List[int]]):
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- root: List[int]
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- class SupercellMatrix3DSchema(RootModel[Optional[List[SupercellMatrix3DSchemaItem]]]):
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- root: Optional[List[SupercellMatrix3DSchemaItem]] = Field(
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- default_factory=lambda: [
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- SupercellMatrix3DSchemaItem.model_validate(v) for v in [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
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- ],
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- max_length=3,
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- min_length=3,
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- title="Supercell Matrix 3D Schema",
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- )
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- """
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- 3x3 matrix of integers for transforming a unit cell into a supercell
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- """
mat3ra/esse/models/material/reusable/supercell_matrix_2d.py DELETED
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- # generated by datamodel-codegen:
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- # filename: material/reusable/supercell_matrix_2d.json
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- # version: 0.28.5
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-
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- from __future__ import annotations
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-
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- from typing import List, Optional
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-
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- from pydantic import Field, RootModel
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- class SupercellMatrix2DSchemaItem(RootModel[List[int]]):
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- root: List[int]
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- class SupercellMatrix2DSchema(RootModel[Optional[List[SupercellMatrix2DSchemaItem]]]):
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- root: Optional[List[SupercellMatrix2DSchemaItem]] = Field(
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- default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]],
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- max_length=2,
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- min_length=2,
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- title="Supercell Matrix 2D Schema",
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- )
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- """
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- Supercell matrix for xy plane transformations
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- """
mat3ra/esse/models/material/reusable/supercell_matrix_3d.py DELETED
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- # generated by datamodel-codegen:
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- # filename: material/reusable/supercell_matrix_3d.json
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- # version: 0.28.5
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-
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- from __future__ import annotations
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- from typing import List, Optional
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-
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- from pydantic import Field, RootModel
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- class SupercellMatrix3DSchemaItem(RootModel[List[int]]):
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- class SupercellMatrix3DSchema(RootModel[Optional[List[SupercellMatrix3DSchemaItem]]]):
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- root: Optional[List[SupercellMatrix3DSchemaItem]] = Field(
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- default_factory=lambda: [
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- SupercellMatrix3DSchemaItem.model_validate(v) for v in [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
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- ],
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- max_length=3,
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- min_length=3,
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- title="Supercell Matrix 3D Schema",
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- )
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- """
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- 3x3 matrix of integers for transforming a unit cell into a supercell
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- """
mat3ra/esse/models/materials_category/defects/__init__.py DELETED
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- # generated by datamodel-codegen:
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- # filename: schema
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- # version: 0.28.5
mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/__init__.py DELETED
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- # generated by datamodel-codegen:
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- # filename: schema
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- # version: 0.28.5