mat3ra-esse 2025.8.20.post0__py3-none-any.whl → 2025.10.8.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/core/abstract/_2d_data.py +2 -2
  4. mat3ra/esse/models/core/abstract/_2d_plot.py +2 -6
  5. mat3ra/esse/models/core/primitive/_1d_data_series.py +3 -3
  6. mat3ra/esse/models/core/primitive/axis_3d_names_enum.py +13 -0
  7. mat3ra/esse/models/core/reference/__init__.py +8 -8
  8. mat3ra/esse/models/core/reference/exabyte.py +2 -8
  9. mat3ra/esse/models/core/reference/experiment/__init__.py +2 -2
  10. mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py +1 -78
  11. mat3ra/esse/models/core/reusable/coordinate_conditions/index.py +80 -0
  12. mat3ra/esse/models/core/reusable/hubbard_parameters.py +48 -0
  13. mat3ra/esse/models/core/reusable/kpoint.py +16 -0
  14. mat3ra/esse/models/core/reusable/repetition.py +14 -0
  15. mat3ra/esse/models/definitions/material.py +13 -0
  16. mat3ra/esse/models/element.py +10 -8
  17. mat3ra/esse/models/job/__init__.py +62 -62
  18. mat3ra/esse/models/material/__init__.py +12 -12
  19. mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +80 -80
  20. mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +80 -80
  21. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +35 -35
  22. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +80 -80
  23. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +53 -53
  24. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +53 -53
  25. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +29 -29
  26. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +32 -32
  27. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +12 -12
  28. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +12 -12
  29. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +52 -52
  30. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +32 -32
  31. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +32 -32
  32. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +32 -32
  33. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py +1151 -0
  34. mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +17 -17
  35. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +8 -8
  36. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +12 -12
  37. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +12 -12
  38. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +8 -8
  39. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +12 -12
  40. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +8 -8
  41. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +8 -8
  42. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +8 -8
  43. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +12 -12
  44. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +12 -12
  45. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +12 -12
  46. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +8 -8
  47. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +52 -52
  48. mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +12 -12
  49. mat3ra/esse/models/methods_directory/physical/psp/__init__.py +2 -2
  50. mat3ra/esse/models/methods_directory/physical/psp/file.py +2 -2
  51. mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +2 -2
  52. mat3ra/esse/models/properties_directory/derived_properties.py +6 -6
  53. mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +1 -1
  54. mat3ra/esse/models/properties_directory/elemental/electronegativity.py +1 -2
  55. mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +3 -4
  56. mat3ra/esse/models/properties_directory/jupyter_notebook_endpoint.py +20 -0
  57. mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +4 -8
  58. mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +2 -2
  59. mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +5 -9
  60. mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +4 -8
  61. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +5 -8
  62. mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +2 -2
  63. mat3ra/esse/models/properties_directory/non_scalar/file_content.py +2 -2
  64. mat3ra/esse/models/properties_directory/non_scalar/final_structure.py +22 -0
  65. mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +4 -4
  66. mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +3 -4
  67. mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +3 -4
  68. mat3ra/esse/models/properties_directory/non_scalar/is_relaxed.py +22 -0
  69. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +10 -14
  70. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +10 -14
  71. mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +8 -12
  72. mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +8 -12
  73. mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +5 -7
  74. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +64 -51
  75. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +10 -14
  76. mat3ra/esse/models/properties_directory/non_scalar/workflow.py +2234 -0
  77. mat3ra/esse/models/properties_directory/reusable/__init__.py +3 -0
  78. mat3ra/esse/models/properties_directory/reusable/hubbard_parameters.py +48 -0
  79. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +1 -1
  80. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +1 -1
  81. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +1 -1
  82. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +3 -3
  83. mat3ra/esse/models/properties_directory/scalar/pressure.py +3 -4
  84. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +3 -3
  85. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +3 -3
  86. mat3ra/esse/models/properties_directory/scalar/total_energy.py +3 -3
  87. mat3ra/esse/models/properties_directory/scalar/total_force.py +3 -4
  88. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +3 -3
  89. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +3 -3
  90. mat3ra/esse/models/properties_directory/structural/atomic_forces.py +5 -5
  91. mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py +3 -3
  92. mat3ra/esse/models/properties_directory/structural/basis/boundary_conditions.py +30 -0
  93. mat3ra/esse/models/properties_directory/structural/basis/predicted_properties.py +82 -0
  94. mat3ra/esse/models/properties_directory/structural/lattice/units/__init__.py +23 -1
  95. mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +5 -5
  96. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +5 -5
  97. mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +1 -1
  98. mat3ra/esse/models/properties_directory/structural/patterns/ring.py +1 -1
  99. mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +1 -1
  100. mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +4 -4
  101. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +6 -6
  102. mat3ra/esse/models/property/base.py +1492 -14
  103. mat3ra/esse/models/property/holder.py +3568 -0
  104. mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/__init__.py +3 -0
  105. mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py +31 -0
  106. mat3ra/esse/models/property/meta_holder.py +140 -0
  107. mat3ra/esse/models/property/proto_holder.py +86 -0
  108. mat3ra/esse/models/property/raw.py +27 -11
  109. mat3ra/esse/models/property/source.py +26 -3
  110. mat3ra/esse/models/workflow/__init__.py +54 -54
  111. mat3ra/esse/models/workflow/base_flow.py +4 -4
  112. mat3ra/esse/models/workflow/subworkflow/__init__.py +13 -13
  113. mat3ra/esse/models/workflow/subworkflow/unit.py +10 -10
  114. mat3ra/esse/models/workflow/unit/__init__.py +12 -12
  115. mat3ra/esse/models/workflow/unit/io/__init__.py +4 -4
  116. mat3ra/esse/models/workflow/unit/io/db.py +2 -2
  117. mat3ra/esse/models/workflow/unit/io/object_storage.py +1 -1
  118. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/METADATA +1 -1
  119. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/RECORD +122 -103
  120. mat3ra/esse/models/property/meta.py +0 -200
  121. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/WHEEL +0 -0
  122. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/licenses/LICENSE.md +0 -0
  123. {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/top_level.txt +0 -0

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