mat3ra-esse 2025.7.1.post0__py3-none-any.whl → 2025.7.29.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/core/abstract/vector_2d.py +13 -0
  5. mat3ra/esse/models/core/primitive/array_of_2_numbers.py +13 -0
  6. mat3ra/esse/models/core/reusable/energy.py +2 -2
  7. mat3ra/esse/models/element.py +6 -6
  8. mat3ra/esse/models/job/__init__.py +8 -0
  9. mat3ra/esse/models/material/__init__.py +14 -14
  10. mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/__init__.py +3 -0
  11. mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +6039 -0
  12. mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/__init__.py +3 -0
  13. mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +6043 -0
  14. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/__init__.py +3 -0
  15. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/__init__.py +3 -0
  16. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +2116 -0
  17. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/base_configuration.py +1561 -0
  18. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/__init__.py +3 -0
  19. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +6039 -0
  20. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/__init__.py +3 -0
  21. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +2888 -0
  22. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/__init__.py +3 -0
  23. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +2892 -0
  24. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/__init__.py +3 -0
  25. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py +544 -0
  26. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +1099 -0
  27. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +1099 -0
  28. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +556 -0
  29. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +14 -14
  30. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +1582 -0
  31. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +1148 -0
  32. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +78 -94
  33. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +1147 -0
  34. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py +1151 -0
  35. mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/__init__.py +3 -0
  36. mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +1232 -0
  37. mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/__init__.py +3 -0
  38. mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.py +16 -0
  39. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +527 -2
  40. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +676 -0
  41. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +555 -0
  42. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_site.py +1576 -0
  43. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +14 -14
  44. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +14 -14
  45. mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/vacancy.py +22 -0
  46. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/__init__.py +3 -0
  47. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_base.py +541 -0
  48. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +545 -0
  49. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +708 -0
  50. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +541 -0
  51. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +14 -14
  52. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +14 -14
  53. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +14 -14
  54. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +4 -4
  55. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +4 -4
  56. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +4 -4
  57. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +18 -18
  58. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +1561 -0
  59. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py +74 -77
  60. mat3ra/esse/models/materials_category_components/operations/core/combinations/enums.py +13 -0
  61. mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py +9 -981
  62. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +3 -947
  63. mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +538 -0
  64. mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
  65. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  66. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  67. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  68. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  69. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  70. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  71. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  72. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  73. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  74. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  75. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  76. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  77. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  78. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  79. mat3ra/esse/models/properties_directory/structural/basis/__init__.py +2 -2
  80. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  81. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  82. mat3ra/esse/models/software/flavor.py +4 -0
  83. mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +16 -0
  84. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +4 -0
  85. mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +4 -0
  86. mat3ra/esse/models/software_directory/ml/unit/execution/score.py +4 -0
  87. mat3ra/esse/models/software_directory/ml/unit/execution/train.py +4 -0
  88. mat3ra/esse/models/software_directory/modeling/unit/execution.py +4 -0
  89. mat3ra/esse/models/software_directory/scripting/unit/execution.py +4 -0
  90. mat3ra/esse/models/workflow/__init__.py +8 -0
  91. mat3ra/esse/models/workflow/subworkflow/__init__.py +4 -0
  92. mat3ra/esse/models/workflow/subworkflow/unit.py +4 -0
  93. mat3ra/esse/models/workflow/unit/__init__.py +4 -0
  94. mat3ra/esse/models/workflow/unit/execution.py +4 -0
  95. {mat3ra_esse-2025.7.1.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/METADATA +5 -5
  96. {mat3ra_esse-2025.7.1.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/RECORD +99 -58
  97. {mat3ra_esse-2025.7.1.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/WHEEL +0 -0
  98. {mat3ra_esse-2025.7.1.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/licenses/LICENSE.md +0 -0
  99. {mat3ra_esse-2025.7.1.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/top_level.txt +0 -0

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