mat3ra-esse 2025.5.17.post1__py3-none-any.whl → 2025.6.5.post0__py3-none-any.whl

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Files changed (125) hide show
  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

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