mat3ra-esse 2025.7.29.post0__py3-none-any.whl → 2025.8.6.post1__py3-none-any.whl

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Files changed (65) 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/core/reusable/energy.py +2 -2
  5. mat3ra/esse/models/element.py +6 -6
  6. mat3ra/esse/models/material/__init__.py +14 -14
  7. mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +549 -2319
  8. mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +537 -2307
  9. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +206 -190
  10. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +56 -1826
  11. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +331 -311
  12. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +331 -311
  13. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +72 -72
  14. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +72 -72
  15. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +14 -14
  16. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +14 -14
  17. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +150 -134
  18. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +86 -74
  19. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +84 -72
  20. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +84 -72
  21. mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +70 -70
  22. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +14 -14
  23. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +14 -14
  24. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +14 -14
  25. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +14 -14
  26. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +14 -14
  27. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +14 -14
  28. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +16 -16
  29. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +14 -14
  30. mat3ra/esse/models/materials_category_components/entities/reusable/{repetitions.py → three_dimensional/repetitions.py} +1 -1
  31. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +14 -14
  32. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +14 -14
  33. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +14 -14
  34. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +14 -14
  35. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +148 -132
  36. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +14 -2
  37. mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +14 -14
  38. mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
  39. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  40. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  41. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  42. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  43. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  44. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  45. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  46. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  47. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  48. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  49. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  50. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  51. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  52. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  53. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  54. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  55. mat3ra/esse/models/software/template.py +4 -0
  56. mat3ra/esse/models/software_directory/modeling/unit/execution.py +4 -0
  57. mat3ra/esse/models/software_directory/scripting/unit/execution.py +4 -0
  58. mat3ra/esse/models/workflow/unit/input/_input.py +4 -0
  59. mat3ra/esse/models/workflow/unit/input/_inputItem.py +4 -0
  60. {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post1.dist-info}/METADATA +1 -1
  61. {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post1.dist-info}/RECORD +64 -65
  62. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py +0 -1151
  63. {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post1.dist-info}/WHEEL +0 -0
  64. {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post1.dist-info}/licenses/LICENSE.md +0 -0
  65. {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post1.dist-info}/top_level.txt +0 -0