mat3ra-esse 2025.5.17.post0__py3-none-any.whl → 2025.5.17.post2__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/coordinates_shape_enum.py +15 -0
  5. mat3ra/esse/models/core/reusable/axis_enum.py +13 -0
  6. mat3ra/esse/models/core/reusable/coordinate_conditions/base.py +21 -0
  7. mat3ra/esse/models/core/reusable/coordinate_conditions/box.py +24 -0
  8. mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py +26 -0
  9. mat3ra/esse/models/core/reusable/coordinate_conditions/enum.py +15 -0
  10. mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py +24 -0
  11. mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py +24 -0
  12. mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py +27 -0
  13. mat3ra/esse/models/core/reusable/energy.py +2 -2
  14. mat3ra/esse/models/element.py +6 -6
  15. mat3ra/esse/models/material/__init__.py +14 -14
  16. mat3ra/esse/models/material/reusable/coordinate_conditions/base.py +21 -0
  17. mat3ra/esse/models/material/reusable/coordinate_conditions/box.py +24 -0
  18. mat3ra/esse/models/material/reusable/coordinate_conditions/cylinder.py +26 -0
  19. mat3ra/esse/models/material/reusable/coordinate_conditions/plane.py +24 -0
  20. mat3ra/esse/models/material/reusable/coordinate_conditions/sphere.py +24 -0
  21. mat3ra/esse/models/material/reusable/coordinate_conditions/triangular_prism.py +27 -0
  22. mat3ra/esse/models/{materials_category/defects/slab/configuration.py → material/reusable/slab/slab_configuration_with_termination.py} +195 -18
  23. mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom/configuration.py → material/reusable/slab/slab_with_termination.py} +198 -23
  24. mat3ra/esse/models/material/reusable/slab/two_slabs_stack.py +618 -0
  25. mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom/base_configuration.py → material/reusable/slab_configuration_with_termination.py} +318 -24
  26. mat3ra/esse/models/material/reusable/stack/slab_configuration_with_termination.py +593 -0
  27. mat3ra/esse/models/material/reusable/stack/slab_in_stack.py +720 -0
  28. mat3ra/esse/models/material/reusable/stack/stack_of_slabs.py +737 -0
  29. mat3ra/esse/models/material/reusable/stack/stack_of_two_slabs.py +737 -0
  30. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py +25 -0
  31. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py +27 -0
  32. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py +14 -14
  33. mat3ra/esse/models/materials_category/defects/{zero_dimensional/slab → by_host/two_dimensional/layered}/configuration.py +149 -34
  34. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/{configuration.py → point/configuration.py} +19 -15
  35. mat3ra/esse/models/materials_category/defects/configuration.py +18 -14
  36. mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py +157 -19
  37. mat3ra/esse/models/materials_category/defects/two_dimensional/{slab_grain_boundary → grain_boundary_plane}/configuration.py +499 -404
  38. mat3ra/esse/models/materials_category/defects/two_dimensional/island/condition_json.py +28 -0
  39. mat3ra/esse/models/materials_category/defects/two_dimensional/island/configuration.py +163 -48
  40. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/__init__.py +3 -0
  41. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/{pair.py → pair/configuration.py} +137 -133
  42. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py +14 -14
  43. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py +14 -14
  44. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py +14 -14
  45. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py +14 -14
  46. mat3ra/esse/models/materials_category/multi_material/interfaces/__init__.py +3 -0
  47. mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +737 -0
  48. mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py +17 -21
  49. mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
  50. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  51. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  52. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  53. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  54. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  55. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  56. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  57. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  58. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  59. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  60. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  61. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  62. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  63. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  64. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  65. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  66. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/METADATA +1 -1
  67. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/RECORD +77 -58
  68. mat3ra/esse/models/materials_category/defects/enums/atom_placement_method.py +0 -22
  69. mat3ra/esse/models/materials_category/defects/enums/complex_defect_type.py +0 -18
  70. mat3ra/esse/models/materials_category/defects/enums/coordinates_shape.py +0 -21
  71. mat3ra/esse/models/materials_category/defects/enums/slab_defect_type.py +0 -19
  72. mat3ra/esse/models/materials_category/defects/enums.py +0 -13
  73. mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/configuration.py +0 -1026
  74. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/base_configuration.py +0 -30
  75. /mat3ra/esse/models/{materials_category/defects/by_host/two_dimensional → core/reusable/coordinate_conditions}/__init__.py +0 -0
  76. /mat3ra/esse/models/{materials_category/defects/slab → material/reusable/coordinate_conditions}/__init__.py +0 -0
  77. /mat3ra/esse/models/{materials_category/defects/two_dimensional/slab_grain_boundary → material/reusable/stack}/__init__.py +0 -0
  78. /mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom → material/reusable/supercell}/__init__.py +0 -0
  79. /mat3ra/esse/models/materials_category/defects/{zero_dimensional/complex → by_host/two_dimensional/layered}/__init__.py +0 -0
  80. /mat3ra/esse/models/materials_category/defects/{zero_dimensional/defect_pair → by_host/two_dimensional/point}/__init__.py +0 -0
  81. /mat3ra/esse/models/materials_category/defects/{zero_dimensional/slab → two_dimensional/grain_boundary_plane}/__init__.py +0 -0
  82. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/WHEEL +0 -0
  83. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/licenses/LICENSE.md +0 -0
  84. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/materials_category/defects/zero_dimensional/point/base_configuration.py DELETED
@@ -1,30 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: materials_category/defects/zero_dimensional/point/base_configuration.json
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- # version: 0.28.5
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-
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- from __future__ import annotations
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-
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- from enum import Enum
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- from typing import List, Optional
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-
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- from pydantic import BaseModel, Field
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-
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-
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- class DefectType(Enum):
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- vacancy = "vacancy"
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- substitution = "substitution"
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- interstitial = "interstitial"
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- adatom = "adatom"
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-
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-
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- class BasePointDefectConfigurationSchema(BaseModel):
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- defect_type: DefectType
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- coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
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- chemical_element: Optional[str] = None
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- """
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- The chemical element for substitution or interstitial defects
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- """
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- use_cartesian_coordinates: Optional[bool] = False
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- """
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- Whether coordinates are in cartesian rather than fractional coordinates
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- """