mat3ra-esse 2025.7.15.post0__py3-none-any.whl → 2025.7.29.post0__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Potentially problematic release.


This version of mat3ra-esse might be problematic. Click here for more details.

Files changed (85) 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/abstract/vector_2d.py +13 -0
  5. mat3ra/esse/models/core/primitive/array_of_2_numbers.py +13 -0
  6. mat3ra/esse/models/core/reusable/energy.py +2 -2
  7. mat3ra/esse/models/element.py +6 -6
  8. mat3ra/esse/models/material/__init__.py +14 -14
  9. mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/__init__.py +3 -0
  10. mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +6039 -0
  11. mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/__init__.py +3 -0
  12. mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +6043 -0
  13. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/__init__.py +3 -0
  14. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/__init__.py +3 -0
  15. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +2116 -0
  16. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/base_configuration.py +1561 -0
  17. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/__init__.py +3 -0
  18. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +6039 -0
  19. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/__init__.py +3 -0
  20. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +2888 -0
  21. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/__init__.py +3 -0
  22. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +2892 -0
  23. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/__init__.py +3 -0
  24. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py +544 -0
  25. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +1099 -0
  26. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +1099 -0
  27. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +556 -0
  28. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +14 -14
  29. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +1582 -0
  30. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +1148 -0
  31. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +78 -94
  32. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +1147 -0
  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/__init__.py +3 -0
  35. mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +1232 -0
  36. mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/__init__.py +3 -0
  37. mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.py +16 -0
  38. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +527 -2
  39. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +676 -0
  40. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +555 -0
  41. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_site.py +1576 -0
  42. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +14 -14
  43. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +14 -14
  44. mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/vacancy.py +22 -0
  45. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/__init__.py +3 -0
  46. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_base.py +541 -0
  47. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +545 -0
  48. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +708 -0
  49. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +541 -0
  50. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +14 -14
  51. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +14 -14
  52. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +14 -14
  53. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +4 -4
  54. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +4 -4
  55. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +4 -4
  56. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +18 -18
  57. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +1561 -0
  58. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py +74 -77
  59. mat3ra/esse/models/materials_category_components/operations/core/combinations/enums.py +13 -0
  60. mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py +9 -981
  61. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +3 -947
  62. mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +538 -0
  63. mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
  64. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  65. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  66. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  67. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  68. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  69. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  70. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  71. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  72. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  73. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  74. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  75. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  76. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  77. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  78. mat3ra/esse/models/properties_directory/structural/basis/__init__.py +2 -2
  79. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  80. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  81. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/METADATA +1 -1
  82. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/RECORD +85 -44
  83. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/WHEEL +0 -0
  84. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/licenses/LICENSE.md +0 -0
  85. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/top_level.txt +0 -0
@@ -2,17 +2,17 @@ mat3ra/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
2
2
  mat3ra/esse/__init__.py,sha256=nN0dOkxbOK6sWOTNr8aBGi9bQsI9sy6B2nn0UP29-sI,1244
3
3
  mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
4
4
  mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
5
- mat3ra/esse/data/examples.py,sha256=0mxPYRoZ-5_JANeC77Xg67OON8sHTnPi-I0WRS4YA7s,60952
5
+ mat3ra/esse/data/examples.py,sha256=jF982VT49a5-1eFOmnXKZtEHu6mKW8nYXOdLvHEVzUY,147700
6
6
  mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
7
- mat3ra/esse/data/schemas.py,sha256=yv6F4N0YLgfOtAKD1-jQblqbD868ZDKdaSjNMd7uoGo,1927750
7
+ mat3ra/esse/data/schemas.py,sha256=o1UufKwkoyUxtbeqFk_bmADqUFymygWSRcPz--FBks0,3391019
8
8
  mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
9
- mat3ra/esse/models/element.py,sha256=n_06XRiBOS9Tq_z08YGu5_nZDuqLnkxsfAe9mqYON2s,2944
9
+ mat3ra/esse/models/element.py,sha256=feq5AcyAG_LF0JNu1Sv5Jgej2GIJYKWrQUmIcz2gJN4,2950
10
10
  mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
11
11
  mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
12
12
  mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/atoms.py,sha256=KJoqkT9hV3J_xJmaHCLx7bAEBxvGxz0_ZC76b9Auu2k,1451
13
13
  mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/db_entry.py,sha256=U1u7lcPwZCymrEfiOrkjT0nbvDDaiz83LiVUGKtx18s,1909
14
14
  mat3ra/esse/models/apse/file/applications/espresso/7.2/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
15
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=s62z9GfPl3OK9U24M-ExKkfaSHKRestBrNreOutoi6U,74723
15
+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=gU5JM-f7uvRk8kz5ayScvIHjwI8lyQZpCHfWJ5ob0gM,74729
16
16
  mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
17
17
  mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_positions.py,sha256=mnHklX-WdQl7yHBykTvnpid3zOzOVv6fr9kLCIhK85c,1271
18
18
  mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_species.py,sha256=DEYl0xPnsY2XIyRIJhvny8BmaKLASkdBbIN1Xc-o--c,1180
@@ -35,10 +35,12 @@ mat3ra/esse/models/core/abstract/coordinate_2d.py,sha256=VY2G33pQx_QYF-njFFk3Yhg
35
35
  mat3ra/esse/models/core/abstract/coordinate_3d.py,sha256=9FF3YH5uQQCKH2ta4hklogqj9Zw8qWK7sR5fJPjABhg,349
36
36
  mat3ra/esse/models/core/abstract/kpoint.py,sha256=qs_3FgLXwkaCW3XyCATTcGoeB2DWAQzVMnhPt04Nvhw,404
37
37
  mat3ra/esse/models/core/abstract/matrix_3x3.py,sha256=7Ob8lg7Uq33R0dVO7XYgp4AvDyffg8UeeCW8qXzdqOQ,526
38
+ mat3ra/esse/models/core/abstract/vector_2d.py,sha256=glgkqggX96brGldtAZrmJOuwQlTU_d1i09pdqZHADWg,337
38
39
  mat3ra/esse/models/core/abstract/vector_3d.py,sha256=gty27LKhdm35AR6PjWvO8Ccq5p4eqe25At-h7-OAteI,337
39
40
  mat3ra/esse/models/core/abstract/vector_boolean_3d.py,sha256=GbByG75y034HscvSsE9tIo178Mri-ZeNFOMfZbXKjZ0,313
40
41
  mat3ra/esse/models/core/primitive/_1d_data_series.py,sha256=axKdgsXgeF95sKcBtWKS5EUJIx82uI6kN0YNMbU_pYY,389
41
42
  mat3ra/esse/models/core/primitive/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
43
+ mat3ra/esse/models/core/primitive/array_of_2_numbers.py,sha256=gthQ3V7sAq-EmzV9z1patFBb5CZHmtCqMcghGNYUkUI,378
42
44
  mat3ra/esse/models/core/primitive/array_of_3_booleans.py,sha256=06YLYsvCD7BP5fNee8e07YKrNZVNsfh9RpvBMj-k7-A,379
43
45
  mat3ra/esse/models/core/primitive/array_of_3_integers.py,sha256=L8Ufchk1rlzLkuFeFItAZTxr1HjD5cTD0WHVoCGXLoM,377
44
46
  mat3ra/esse/models/core/primitive/array_of_3_numbers.py,sha256=VjCYsMasQYN1agkBJelaVsBY3NK-fyuS0OobMGHjoNY,378
@@ -82,7 +84,7 @@ mat3ra/esse/models/core/reusable/band_gap.py,sha256=_L79BKX80sAH7ZuyxFSdomJLS2dq
82
84
  mat3ra/esse/models/core/reusable/categories.py,sha256=Z90c6gdSMUdEYwoThEyusMXb5ufqoQh-tISYafPWwME,1350
83
85
  mat3ra/esse/models/core/reusable/category_path.py,sha256=SFyMHOXwrIewKkr4lCZRfSO-oszEx29XEK6TuLJrBtQ,359
84
86
  mat3ra/esse/models/core/reusable/dielectric_tensor_component.py,sha256=_rr6oeTSxUp9iIwaDNt84oeu32_EMXB2vb-MeuxosjY,623
85
- mat3ra/esse/models/core/reusable/energy.py,sha256=ZlYKLdxiljlWW5MWiW-tj-7RJPFlsSRpFsV6QgwEJD0,512
87
+ mat3ra/esse/models/core/reusable/energy.py,sha256=ybBrQxC0Ik95_K2EJ7pG6VKSZdJBjLw4QxmahWq7X5s,514
86
88
  mat3ra/esse/models/core/reusable/file_metadata.py,sha256=DyPL1zQJR3HTyOGgvQzE7BxasTCkVRffeG_4WKfxf-8,520
87
89
  mat3ra/esse/models/core/reusable/frequency_function_matrix.py,sha256=I4B-ukMJ_aGpP_PHDd63bW8Jav1mreGeMiLqtrElIno,429
88
90
  mat3ra/esse/models/core/reusable/object_storage_container_data.py,sha256=LKvflErRqZIS2U4L586Dqkb5PN5BJd0oNUp2h0B4R4Q,834
@@ -114,13 +116,40 @@ mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py,sha256=g7
114
116
  mat3ra/esse/models/job/__init__.py,sha256=B-DqAodIR7lA0ETj6CqwKgHr342FdZfV-8n_sMnyUpI,65077
115
117
  mat3ra/esse/models/job/base.py,sha256=QZzYedxsoGbqQvIgLhBsCQDWvTlTgXM64-Jcy-Z4umc,8088
116
118
  mat3ra/esse/models/job/compute.py,sha256=strKlGY8VnnnFij3KxxZr2Hozf2_zhujhTb4cQxP5KU,5501
117
- mat3ra/esse/models/material/__init__.py,sha256=XoCMo_vYulZhkJv_V7n4jaw8Ee3ZmVgjD71P6L0DOcw,11673
119
+ mat3ra/esse/models/material/__init__.py,sha256=sXyeXaO8-JrbzhL5jO-j9xwl5D5nteVWUbHbmKGntGU,11687
118
120
  mat3ra/esse/models/material/consistency_check.py,sha256=6fF96LF_xOwT4k47Ez3ADx3-yVnREgwY95N5aA12o0c,934
119
121
  mat3ra/esse/models/material/conventional.py,sha256=y6PGJsMs4ktea-q9LGZnRIYscFjfWjdZFmeyehAJdBE,303
122
+ mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
123
+ mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py,sha256=fHYecDHSv7tptIusQb0VBzQ5L2hzRYE3fh0C5RcLqTY,137906
124
+ mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
125
+ mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py,sha256=LyDRcWj2PFNa1R1GbviCedE1I7lAzYUo3iGcxACZOYA,137990
126
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
127
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/base_configuration.py,sha256=NAvvdY-Y96fJJF2-dIQT_RUULnsba89HTeEcUB9QA7A,34124
128
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
129
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py,sha256=ynmvR89obLl-jNQ2kN-xC8Pd8Vx2Gy-H--AprZI0hHA,45592
130
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
131
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py,sha256=F1zS_yyNi_3JY1ImH9D04QGjoERzq5jYxko1GR7qnaI,137503
132
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
133
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py,sha256=R8OOwNm8Ah5_A9RZ5oppT7tYpw203DSMGxAbymLUaB4,64642
134
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
135
+ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py,sha256=GXKpFIYWDdxFS9wXuiQghzJN3U3a0wkPdl2AH0s1tjA,64817
136
+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
137
+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py,sha256=I3pZiB4ivSxKo_8_VkOOmGk_GcKe-Q4bJSUfgd6JTHE,12135
138
+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py,sha256=asH3KjU0lJbMGJRSajX7zDz6lxlHMHnQwaitkaYQYs8,23526
139
+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py,sha256=meKr3iYfrsMgwLJgIZGFLVSuME25ZZs6DgbjqqofUQI,23532
140
+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py,sha256=KymJAPxACxQw_MdwoL3V4roJG35F1pBWcGUs7H-Rt6U,12365
120
141
  mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
121
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py,sha256=x8ZwbukFhJaa3J2b_WnGMyUXYtbqpMme-fo7ZmfYg6Q,11739
142
+ mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py,sha256=6e7ID3_KvNx3qbRkuCiuHuNpZISCa_YrFke2W246SyM,11753
122
143
  mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
123
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py,sha256=-xN_Avv0ydJ2qNxv3xZwD452_PEDsTGx1ToD14nXf30,24933
144
+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py,sha256=ve9P3IKmdOctoaC0jT-H3TTmLxlyFaLreeuY6veH1j8,34990
145
+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py,sha256=OF96Z-MhVnu1Ds2nOZAosa3QlFz-R1P6Z-Mg3gmtFlo,25212
146
+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py,sha256=zT-KjEw4a-WR6tlBZTfUQDKKYjgS9CC2pkCKV_my6n4,24456
147
+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py,sha256=45tjjHxVG-oTNHycHLaY1k_lSpCDooTbG13sW2Yi81c,25192
148
+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py,sha256=5SwoxnvZvwciLCccInAcK2PRJJFzI6-q44PgSctLyk0,25353
149
+ mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
150
+ mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py,sha256=YwwAGeWVP74mRIR-F6TXJQ5Amn7xc-3Fx8FeCuQY6YA,25469
151
+ mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
152
+ mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.py,sha256=DS2U7ib49w5uGrtpt4BsD86kmt2WZBACrk5FLfX-eE0,480
124
153
  mat3ra/esse/models/materials_category_components/entities/auxiliary/three_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
125
154
  mat3ra/esse/models/materials_category_components/entities/auxiliary/three_dimensional/supercell_matrix_3d.py,sha256=6VlpXs4gqlukSqaB4MHX2WSZQwGjbJvyIiKIw4yAdg4,898
126
155
  mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -128,31 +157,43 @@ mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensio
128
157
  mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/supercell_matrix_2d.py,sha256=AKWn7TICc3OHL9Ip1A9coI8Gl-VDpgcZCjKmcSAbXRw,769
129
158
  mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/termination.py,sha256=LE0QSArs0CTPvIQ6-osWymoeEGh7ebotWqUnFUNksII,2401
130
159
  mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
131
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py,sha256=zYg22xaI2cRoq9AzpWBkh8Fk-R6Y53Fgn8ItDtb2Lz4,392
160
+ mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py,sha256=4lHrcjYfkW2x1NMIrX2yU_pVkmHT2e1yajxLWoIOFhY,12035
161
+ mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py,sha256=VcxSEo5hyqngVlqJ66mzDl23fdPmhkRIl152RpE3YSU,14031
162
+ mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py,sha256=3-J9HNUWtPvD7DRRoA1eDokso17RclnwCYSy442Nz5g,12597
163
+ mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_site.py,sha256=Eyb9jZfc6DWOM1ECkCsycHWCwFNRZ-CqXZtKQtoI8lo,34945
132
164
  mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
133
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py,sha256=6GYJ50v6qiQZE67-rXTNwISYtBQIGosbaabqxZKEsa8,11733
165
+ mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py,sha256=BBUz1QcXmTIsJFk3GKsn7MpRpTUX8-lKUEx4ULiLqtA,11747
134
166
  mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/void.py,sha256=23O84_CEsV-zdidWHPnadN-mSjISj78_9cojEOfttPw,1059
135
167
  mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
136
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py,sha256=DQuk6wmCNzUgO8ryK7FuRwrz7zZ3hnISjzC4DPIhO6M,12185
168
+ mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py,sha256=8Ds3DlHEnrDaB_FuRaPNRf4pM3WB0OsSllV-tJUGZGY,12187
137
169
  mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
138
170
  mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/atom.py,sha256=3WX1b139aRToS55r7jWHCTETfXsMcM1CdJ2aqpnUZ_Y,1957
171
+ mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/vacancy.py,sha256=HQvsRbEAvwebozf-6AvCQBsbqo_6lwMWrBOevpNPnmc,479
139
172
  mat3ra/esse/models/materials_category_components/entities/reusable/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
140
173
  mat3ra/esse/models/materials_category_components/entities/reusable/repetitions.py,sha256=MfRry1yBuzDjw_xIHIWHm8tk0XqixdbDrNpqgvBMCQY,784
174
+ mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
175
+ mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_base.py,sha256=wwUKYpZAb1tJh6-d8rWudAjmp5mF-gR89wws7nLa488,12064
176
+ mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py,sha256=wPMaKZ1wGyj6vH17TGZrLazH7hOgW2VGmZbe-l7jAD0,12248
177
+ mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py,sha256=XMGmxwSQaypSaWy0P7-eGsLOAEh07UWAGn3s3Dx8qBU,15408
141
178
  mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
142
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py,sha256=MksFRtOZHpJsCS4IQNyG5cdAbwxhKQ-0GH_qGCQguLM,12243
143
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py,sha256=URCCDicocUFBnvrAeP-mcZe7PVLuam1WcGpzDlXP64Y,12074
144
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py,sha256=lFNjjPzZOGfSmKy1AZMDmCTjXsk3U8cCMXi7EEqZuMU,12197
179
+ mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py,sha256=FfhD5Sx6Txa9W8c5yIxCjjy1UKKk51yqQYczmmyCqII,12072
180
+ mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py,sha256=y_i1Nz6xM_wUCbgQ1BG9qPhdG-zPPJyD2ccrWXAS1P8,12249
181
+ mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py,sha256=4wNcHRGp1gWzcm-s-AfA9HCGLwseV7JSNp1yHzRm-Vc,12078
182
+ mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py,sha256=QO-xTG6FSyFMEjVUlsSVSs9UA4WRlyZ3DdhvB2hhp1Y,12199
145
183
  mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
146
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py,sha256=L4U85-4yvA-f4X5oPKtbdXhfZu_XM2HuZRGSqRzO_mA,14487
147
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py,sha256=WCxU14PQdbYKzLpi5RiB_DejZW1bPaNp_C6st5hkd1E,14508
148
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py,sha256=parig_bizMviYaLIqBzc1vxBryYYzb1aIFFA3gxiLiU,14639
149
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py,sha256=CCmr2kn0L9Z-PqPPOXLHjYmHOOS_PtMu6fzblFJgYtQ,12256
150
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py,sha256=c9aCXu_7JT-pvsCCI0NmzX60JXwWoNcNN3VfXv2xJvs,24525
184
+ mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py,sha256=-HFh1fnbDB-g3ImfZPL17MFI6bp8CfCmUO13xeX3WIQ,14487
185
+ mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py,sha256=03j_Oi4mKrTx5k5xu-XE3HSt9GOBh0g5cJ-OX0sDcV4,14508
186
+ mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py,sha256=8fg-uAnNQZUWS2ohE0cKstoJ2mbN34jm1iXrI4FsEAs,14639
187
+ mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py,sha256=hSBFqIhohtmO2YHFDV43R4_KLKaT5d9qtCYPNy4jdqE,12270
188
+ mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py,sha256=Eav-W5Co2TQ-X-ARF_yFMX7ZJTzll9G0M1vlrqoWtVg,34272
189
+ mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py,sha256=kO8vyBXFcXzMB-RH-Y5KKJHlIhj4-1pQ3447PDZxDMM,24464
151
190
  mat3ra/esse/models/materials_category_components/operations/core/combinations/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
152
- mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py,sha256=nNzR0FJ3wndEw9aAjUyiruIL_Ewfsd8r0rvy9PY3gpA,22443
153
- mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py,sha256=wGRvQSbKmgL8_2xEfE00chGpguNaEPLtLzLIi8wJokE,21461
191
+ mat3ra/esse/models/materials_category_components/operations/core/combinations/enums.py,sha256=4IGswkEqNbfL-KM4jUG4Sb2GUWv9HwLu6onoPoQbB1I,292
192
+ mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py,sha256=tSpvUjSLW3FKxS4bG9989wV9KjXa-JbPTeF0UBk27n8,551
193
+ mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py,sha256=RyRiiCG-w8AVkLydQEuFNqFTX5iO6CYGqmCptG_ypR8,478
154
194
  mat3ra/esse/models/materials_category_components/operations/core/combinations/stack_component.py,sha256=JMxOvdKjNolVy1JHQF75bkpKDYM4iYHB058h0JmqE5c,21523
155
195
  mat3ra/esse/models/materials_category_components/operations/core/modifications/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
196
+ mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py,sha256=phMrlaHj43TYi3aQlqS3mQxCq-XBqgx9LGxBeftPz8M,12036
156
197
  mat3ra/esse/models/materials_category_components/operations/core/modifications/repeat.py,sha256=G0pT_vKMo3C9GnbRhGiDEJNDqbeDe_oJBl3WrnhUXEk,833
157
198
  mat3ra/esse/models/materials_category_components/operations/core/modifications/strain.py,sha256=-ofQnUtBVVf-AjO7h2Gc15qGFR6GF8P5x0s0lFkrSiw,577
158
199
  mat3ra/esse/models/method/__init__.py,sha256=KErSMWtloFyYMkQVa8lWT-fox0LgnDD3395K9aLbNNY,668
@@ -332,7 +373,7 @@ mat3ra/esse/models/models_directory/legacy/dft.py,sha256=4S3t0S0Mbj1Vo2QqfZMJO3S
332
373
  mat3ra/esse/models/models_directory/legacy/ml.py,sha256=QRKfPsxElrbdDBLMCzcKtQ8dMqwes3IqiI4udyKGjJ0,1112
333
374
  mat3ra/esse/models/models_directory/legacy/unknown.py,sha256=GxE6kGWW1vv_gRNbatQcvgt0V5RVayroQVLclPs19Lk,1134
334
375
  mat3ra/esse/models/properties_directory/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
335
- mat3ra/esse/models/properties_directory/derived_properties.py,sha256=UNiw9ni7w3LxQmkNWdX-qb0_xcgTFBK5Xn-sx1XyeRM,3010
376
+ mat3ra/esse/models/properties_directory/derived_properties.py,sha256=9xpPhowOTL346Tx1UD10d6ecYcTxtDP05-eYKNaHiQc,3021
336
377
  mat3ra/esse/models/properties_directory/electronic_configuration.py,sha256=B0BdTCuUf25tXd2w2kJyLtnfNJwWUnl6tYhXeZvwFjQ,480
337
378
  mat3ra/esse/models/properties_directory/elemental/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
338
379
  mat3ra/esse/models/properties_directory/elemental/atomic_radius.py,sha256=VsSKIbLYl9GseztXyzggDAMyMH0qJ3s_9IS8lxYKz88,591
@@ -343,31 +384,31 @@ mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py,
343
384
  mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py,sha256=7ypgPAH8RgGlntishJctQeAFDsjBUbSoZ0GfRwue85I,1817
344
385
  mat3ra/esse/models/properties_directory/non_scalar/band_structure.py,sha256=-MJbNha7ADfuPtB1J6grN0wGu-PFuYpOYmkU8OPOGjo,1590
345
386
  mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py,sha256=PSA9V0WCP0Zur_OmzFPLD_3X8Ovttl1z4yzMeWBDOy8,1295
346
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=qO7fMAS23Qj9D_PT0s-UoJajvrTZBMi2RGF0k7n16nc,2010
387
+ mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=VEwer9w_GT9JPY1xY_tz49J_8wfg5kDVpv24ulNWo0k,2012
347
388
  mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py,sha256=_1KlHVqxzjgh9Z36kpsjeHRi-SsjxhmLWt8wMYi_6rc,807
348
389
  mat3ra/esse/models/properties_directory/non_scalar/file_content.py,sha256=4sLUkzH_EQ-aViO7aCxhPgNDXIAr2MqfF6vQfZaC6pc,1429
349
390
  mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py,sha256=D54t-aVR681xVuXUsaHboyrOPWWuamNrpEEFrLDCT5g,851
350
391
  mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py,sha256=cPf7FiOgOUi1ozzirTq4tomjqWxAlk6zybuhsYrba1w,1256
351
392
  mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py,sha256=xDW1U9JsHKdoPZlTPmm-mDepEqHoOEomQNFDc1pPtbk,1278
352
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py,sha256=mGw8Nj0GVbJIOvuP0A5gyWExHB2203kAmauH3enyCLU,1382
353
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=y9W8wwA60NJ9n-rHTjR4BA-DdpKIwlbmOVViuqlXOh4,1403
393
+ mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py,sha256=atMl4Hf2geZ6ZXiYCJ1iAZ_sUBC4-yYnqT9qvYJ9r1I,1384
394
+ mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=ub1eqrlU8tvK30CkUGehSwBpI3qZCqzFMM8CmARvLKc,1405
354
395
  mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py,sha256=4_U9JxGoTN6O81IhdZU3O8QMjNLdpXTw8O-ueTvEIj8,1384
355
396
  mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py,sha256=-vSlIz6eI38cijkRYXCoCP5L55f9zM9Z3VLICdpzbi8,1421
356
397
  mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py,sha256=dFsa5qUQo8PDiZG_tZ-DQX7YiXflvb_gcGQHm9NXmMc,758
357
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=apDF1aRN4JL05ykma_xRm3wePf7R6i4vcJUcV93SUdI,4464
358
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=v6CTCRRGxogyW61gqqFknKmng4VDjnYunhkuG_d4wwc,1564
398
+ mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=r7DQ4tX05KZopNMmm0E0u_CtzEeuDIfC7IXHnsPis0A,4482
399
+ mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=PTrV5Bqe_sef0jj3pqe0O9VloDrrU352YgAFljDQEJo,1564
359
400
  mat3ra/esse/models/properties_directory/scalar/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
360
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=mZ_C7hSZoP7X-PnOAiDzVGzqGxJhSbzFn5Xa-zWFJdU,612
361
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=ZdTL4qFvrjzzFTbc9uXad4HhfyZ9NGlNTc_ckqrnUNM,592
362
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=5Z-xG3fDHLF1kGmJ4hCNnMNgSOmsF-10NAo1Y3NGkf0,608
363
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=mAtCohwWcKgteQXJ165SaNBe22ODn5s1Sm_eb9Kjolw,624
401
+ mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=cgfs28pHojnDZxYIjB5cmZqlRIjDuJl_mdaawMlHSK8,614
402
+ mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=p4uqzelhIIt4JcUspNSwwhkZEUvF3kxCq0XgBIkESg8,594
403
+ mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=j0_ZNnzdYl3hR4HqwO9VTML3V7yKq8TBrkujJTbj7u8,610
404
+ mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=mx8YsbN8FAcdyfwqH1MzqAKVC6gGvj3phmnt1xG2tG0,626
364
405
  mat3ra/esse/models/properties_directory/scalar/pressure.py,sha256=I6OrUOgvCUmXr1dD7Gfn17wAObEWVJW5vy6bdHf5qYE,443
365
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py,sha256=OXPnnHtFKwviNiS9D-cWu4FvYo9Fz-VTAJhE0wTPRZ0,635
366
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py,sha256=yiKXB_KpFvSxwV9HB63Ca36Y_zT-WM7draSchQpOj-Q,602
367
- mat3ra/esse/models/properties_directory/scalar/total_energy.py,sha256=iykrSGCXLxrbjVHGBce1tKqVBP-j1qK_zfDv4vA9Szg,594
406
+ mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py,sha256=c0kHFIdZyhXFNsUcevlabJaoryvGWdQS8cbRso0Uaq8,637
407
+ mat3ra/esse/models/properties_directory/scalar/surface_energy.py,sha256=83Zt0KftIWg55t41uPjxVVutK34PxRby3b8wmdvZny0,602
408
+ mat3ra/esse/models/properties_directory/scalar/total_energy.py,sha256=l34v_YsTBAyJAb9GuQyWp31f52F_wV_boeNeaTxJLXQ,594
368
409
  mat3ra/esse/models/properties_directory/scalar/total_force.py,sha256=l8X_eaNZNgm5rT_vEsNm5uaxBhAs3zGAcY-3MQHKLss,581
369
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=GZEID1R0eseu4uGyY7OOwgNrbdiaFFe1OvNb5HauXAc,621
370
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=9gK0UI71CS4cF3Ernm6pUe9WdYrq-BF68MTtYLHbXZg,613
410
+ mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=gPwELRpb5ymH4iqjGhmzYNarPB5xDRMcm473yt1kT5o,621
411
+ mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=vXBO1FrhnQMbvBWa8AOTmyjTd1PtbcU2Tl1s7CmFvDA,613
371
412
  mat3ra/esse/models/properties_directory/structural/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
372
413
  mat3ra/esse/models/properties_directory/structural/atomic_forces.py,sha256=yPM70FgjTSditbp9BweIRO6eqIPjUyLn0lZfK7c2iDw,900
373
414
  mat3ra/esse/models/properties_directory/structural/density.py,sha256=5DnHGdXovz-hGHM8EZBzeWM5s8_oaTZ16V1_p-UfvNw,439
@@ -375,11 +416,11 @@ mat3ra/esse/models/properties_directory/structural/elemental_ratio.py,sha256=wgP
375
416
  mat3ra/esse/models/properties_directory/structural/inchi.py,sha256=xCi4OEhXn8ie3zzA2W8fIM3lXNMxgk75tiZYFoQs1us,366
376
417
  mat3ra/esse/models/properties_directory/structural/inchi_key.py,sha256=bxthmbu3SOeuloWXgFnIOdKtf4cokXVIP_y8Ya9Pe08,381
377
418
  mat3ra/esse/models/properties_directory/structural/magnetic_moments.py,sha256=sgvKUcrr5iVhWTbalWt_-aGxUo9MFU9qLivCfmbr-nI,774
378
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=A0rzbku9mEXMt6HY-x1rz0UPTifBLzo0lW9JiOLWbMA,1793
419
+ mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=L7cLy48_lw7YuiOa3_c2RgSX_0noyafIvp9YkZ42NMk,1793
379
420
  mat3ra/esse/models/properties_directory/structural/p_norm.py,sha256=A6EJUYY6dzGH7Uq1jTCLj42ePRPSsg7pE4dOL3bxQmA,445
380
421
  mat3ra/esse/models/properties_directory/structural/symmetry.py,sha256=aJLmfkhOBRXsJRUacU49465EEa0P_rRU8Dq8lDRFjO8,840
381
422
  mat3ra/esse/models/properties_directory/structural/volume.py,sha256=nxXXQKaknwfKp43tslUza_lpa2BPpLrrIvwoq4C1ca8,443
382
- mat3ra/esse/models/properties_directory/structural/basis/__init__.py,sha256=Bd0Hp8RuYQBKyRRNF86ygSosfI_Isi1hQb60nNgzF8k,3170
423
+ mat3ra/esse/models/properties_directory/structural/basis/__init__.py,sha256=jwKMVnUQBhnlbl4whizh_Rid7Jyqh_FjdvE0RZE1bpw,3170
383
424
  mat3ra/esse/models/properties_directory/structural/basis/atomic_constraint.py,sha256=MJfolJSgvQ4zPWZi36Y-9fUUkfSnVBKW0HCDhxsEfHM,441
384
425
  mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py,sha256=GCngLkD-6_Xkn6WL0vqj5r14vJrnT-JE68TWMwCDAso,660
385
426
  mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py,sha256=BqRWld9jbvPw2hUYMu83QbFoZNvfXt2o-_w_TBB_aeY,779
@@ -406,7 +447,7 @@ mat3ra/esse/models/properties_directory/structural/patterns/ring.py,sha256=vZ7ts
406
447
  mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py,sha256=KnVmYAti3CfLIds1wVM8qW_cN75VGGdWQ7Ew3VFPpSE,742
407
448
  mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
408
449
  mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py,sha256=MuMgO1Gq1285cvnjASCcFsHOD2ArcSjrV2OOWISF-M4,558
409
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=qYDT_FprEKq8lQLmayQD9LoHvzDU9j3fGvDrmQi5K9M,1306
450
+ mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=xUFjTrJQ8tIZYjh7YVqOWs5wnizX9bT61gizG6rWh8A,1308
410
451
  mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py,sha256=zQi62_9dhbhFfN-iaqvzftnuYWG8-iVKmVYIDID0v8w,915
411
452
  mat3ra/esse/models/property/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
412
453
  mat3ra/esse/models/property/base.py,sha256=mb5Q1XgYt7WrFhUir0O99ufQNzhiJog0yfoqECokquA,5003
@@ -523,8 +564,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
523
564
  mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py,sha256=VouM6ETdIKTiktSTeEpP2pdHZuYHwHrir4W5TLoO_sE,354
524
565
  mat3ra/esse/models/workflow/unit/runtime/runtime_item.py,sha256=PujG7jcL8RDok9RSJiEKEB85-uGLoimVnK2k7gqyf2I,471
525
566
  mat3ra/esse/models/workflow/unit/runtime/runtime_items.py,sha256=Yi53LFKBWqx8oGA1Po38ulfSy-QaBP38VwWk45Q7ZJQ,943
526
- mat3ra_esse-2025.7.15.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
527
- mat3ra_esse-2025.7.15.post0.dist-info/METADATA,sha256=Qprz0_hMjw-P7CyVk3S7Ox06OKdOGH6k93GX5SvexAg,9013
528
- mat3ra_esse-2025.7.15.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
529
- mat3ra_esse-2025.7.15.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
530
- mat3ra_esse-2025.7.15.post0.dist-info/RECORD,,
567
+ mat3ra_esse-2025.7.29.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
568
+ mat3ra_esse-2025.7.29.post0.dist-info/METADATA,sha256=Gku17EXsf-pDlMVoOJimSdkQaepseNe495AWSqF4EG4,9013
569
+ mat3ra_esse-2025.7.29.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
570
+ mat3ra_esse-2025.7.29.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
571
+ mat3ra_esse-2025.7.29.post0.dist-info/RECORD,,