mat3ra-esse 2025.5.16.post0__py3-none-any.whl → 2025.5.17.post0__py3-none-any.whl

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Files changed (81) 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 +8 -8
  4. mat3ra/esse/models/core/reusable/energy.py +2 -2
  5. mat3ra/esse/models/definitions/chemical_elements.py +13 -0
  6. mat3ra/esse/models/definitions/materials.py +13 -0
  7. mat3ra/esse/models/element.py +128 -10
  8. mat3ra/esse/models/enums/__init__.py +3 -0
  9. mat3ra/esse/models/enums/chemical_elements.py +13 -0
  10. mat3ra/esse/models/material/__init__.py +140 -14
  11. mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py +128 -4
  12. mat3ra/esse/models/material/reusable/slab/enums/__init__.py +3 -0
  13. mat3ra/esse/models/material/reusable/slab/enums/exposed_face.py +13 -0
  14. mat3ra/esse/models/material/reusable/slab/number_of_layers.py +1 -1
  15. mat3ra/esse/models/material/reusable/slab/termination.py +129 -3
  16. mat3ra/esse/models/material/reusable/slab/vacuum.py +2 -2
  17. mat3ra/esse/models/materials_category/defects/__init__.py +3 -0
  18. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/__init__.py +3 -0
  19. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/__init__.py +3 -0
  20. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py +672 -0
  21. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/configuration.py +546 -0
  22. mat3ra/esse/models/materials_category/defects/configuration.py +541 -0
  23. mat3ra/esse/models/materials_category/defects/enums/__init__.py +3 -0
  24. mat3ra/esse/models/materials_category/defects/enums/atom_placement_method.py +22 -0
  25. mat3ra/esse/models/materials_category/defects/enums/complex_defect_type.py +18 -0
  26. mat3ra/esse/models/materials_category/defects/enums/coordinates_shape.py +21 -0
  27. mat3ra/esse/models/materials_category/defects/enums/point_defect_type.py +13 -0
  28. mat3ra/esse/models/materials_category/defects/enums/slab_defect_type.py +19 -0
  29. mat3ra/esse/models/materials_category/defects/enums.py +13 -0
  30. mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/__init__.py +3 -0
  31. mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py +425 -0
  32. mat3ra/esse/models/materials_category/defects/slab/__init__.py +3 -0
  33. mat3ra/esse/models/materials_category/defects/slab/configuration.py +412 -0
  34. mat3ra/esse/models/materials_category/defects/two_dimensional/island/__init__.py +3 -0
  35. mat3ra/esse/models/materials_category/defects/two_dimensional/island/configuration.py +449 -0
  36. mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary/__init__.py +3 -0
  37. mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary/configuration.py +1105 -0
  38. mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom/__init__.py +3 -0
  39. mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom/base_configuration.py +418 -0
  40. mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom/configuration.py +418 -0
  41. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/__init__.py +3 -0
  42. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair.py +1534 -0
  43. mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/__init__.py +3 -0
  44. mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/configuration.py +1026 -0
  45. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/__init__.py +3 -0
  46. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/base_configuration.py +30 -0
  47. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py +672 -0
  48. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/__init__.py +3 -0
  49. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py +672 -0
  50. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/__init__.py +3 -0
  51. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py +672 -0
  52. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/__init__.py +3 -0
  53. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py +672 -0
  54. mat3ra/esse/models/materials_category/defects/zero_dimensional/slab/__init__.py +3 -0
  55. mat3ra/esse/models/materials_category/defects/zero_dimensional/slab/configuration.py +434 -0
  56. mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py +142 -16
  57. mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
  58. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  59. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  60. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  61. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  62. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  63. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  64. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  65. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  66. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  67. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  68. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  69. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  70. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  71. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  72. mat3ra/esse/models/properties_directory/structural/basis/__init__.py +128 -2
  73. mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py +131 -2
  74. mat3ra/esse/models/properties_directory/structural/basis/atomic_elements.py +130 -3
  75. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  76. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  77. {mat3ra_esse-2025.5.16.post0.dist-info → mat3ra_esse-2025.5.17.post0.dist-info}/METADATA +1 -1
  78. {mat3ra_esse-2025.5.16.post0.dist-info → mat3ra_esse-2025.5.17.post0.dist-info}/RECORD +81 -36
  79. {mat3ra_esse-2025.5.16.post0.dist-info → mat3ra_esse-2025.5.17.post0.dist-info}/WHEEL +0 -0
  80. {mat3ra_esse-2025.5.16.post0.dist-info → mat3ra_esse-2025.5.17.post0.dist-info}/licenses/LICENSE.md +0 -0
  81. {mat3ra_esse-2025.5.16.post0.dist-info → mat3ra_esse-2025.5.17.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/__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