mat3ra-esse 2025.5.17.post2__py3-none-any.whl → 2025.6.14.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/core/primitive/array_of_3_integers.py +13 -0
  6. mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py +29 -1
  7. mat3ra/esse/models/core/reusable/energy.py +2 -2
  8. mat3ra/esse/models/element.py +6 -6
  9. mat3ra/esse/models/material/__init__.py +14 -14
  10. mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py +1 -1
  11. mat3ra/esse/models/material/reusable/slab/termination.py +1 -1
  12. mat3ra/esse/models/material/reusable/slab_configuration_with_termination.py +1 -1
  13. mat3ra/esse/models/material/reusable/stack/slab_in_stack.py +1 -1
  14. mat3ra/esse/models/materials_category/defects/two_dimensional/grain_boundary_plane/configuration.py +2 -2
  15. mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +1 -1
  16. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/__init__.py +3 -0
  17. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +530 -0
  18. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/__init__.py +3 -0
  19. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +1143 -0
  20. mat3ra/esse/models/materials_category_components/entities/auxiliary/three_dimensional/__init__.py +3 -0
  21. mat3ra/esse/models/materials_category_components/entities/auxiliary/three_dimensional/supercell_matrix_3d.py +27 -0
  22. mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/__init__.py +3 -0
  23. mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/miller_indices.py +16 -0
  24. mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/supercell_matrix_2d.py +25 -0
  25. mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/termination.py +144 -0
  26. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/__init__.py +3 -0
  27. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +13 -0
  28. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/__init__.py +3 -0
  29. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +530 -0
  30. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/void.py +32 -0
  31. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/__init__.py +3 -0
  32. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +551 -0
  33. mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/__init__.py +3 -0
  34. mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/atom.py +134 -0
  35. mat3ra/esse/models/materials_category_components/entities/reusable/__init__.py +3 -0
  36. mat3ra/esse/models/materials_category_components/entities/reusable/repetitions.py +25 -0
  37. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/__init__.py +3 -0
  38. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +544 -0
  39. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +541 -0
  40. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +542 -0
  41. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/__init__.py +3 -0
  42. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +683 -0
  43. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +683 -0
  44. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +687 -0
  45. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +545 -0
  46. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py +1130 -0
  47. mat3ra/esse/models/materials_category_components/operations/core/combinations/__init__.py +3 -0
  48. mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py +996 -0
  49. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +968 -0
  50. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack_component.py +967 -0
  51. mat3ra/esse/models/materials_category_components/operations/core/modifications/__init__.py +3 -0
  52. mat3ra/esse/models/materials_category_components/operations/core/modifications/repeat.py +27 -0
  53. mat3ra/esse/models/materials_category_components/operations/core/modifications/strain.py +19 -0
  54. mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
  55. mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +2 -2
  56. mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +2 -2
  57. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  58. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  59. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  60. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  61. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  62. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  63. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  64. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  65. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  66. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  67. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  68. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  69. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  70. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  71. mat3ra/esse/models/properties_directory/structural/basis/__init__.py +2 -2
  72. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  73. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  74. {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/METADATA +1 -1
  75. {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/RECORD +78 -39
  76. {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/WHEEL +1 -1
  77. {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/licenses/LICENSE.md +0 -0
  78. {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/materials_category_components/operations/core/combinations/__init__.py ADDED
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+ # generated by datamodel-codegen:
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+ # filename: schema
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+ # version: 0.28.5