@mat3ra/made 2026.8.7-0 → 2026.8.18-0

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.
Files changed (522) hide show
  1. package/dist/js/Material.d.ts +219 -0
  2. package/dist/js/Material.js +457 -0
  3. package/dist/js/basis/basis.d.ts +14 -9
  4. package/dist/js/basis/basis.js +15 -13
  5. package/dist/js/basis/constrained_basis.d.ts +9 -7
  6. package/dist/js/basis/constrained_basis.js +4 -4
  7. package/dist/js/generated/MaterialSchemaMixin.d.ts +5 -0
  8. package/dist/js/generated/MaterialSchemaMixin.js +69 -0
  9. package/dist/js/lattice/lattice.d.ts +4 -3
  10. package/dist/js/lattice/lattice.js +1 -2
  11. package/dist/js/made.d.ts +12 -12
  12. package/dist/js/made.js +38 -5
  13. package/dist/js/parsers/espresso.d.ts +2 -3
  14. package/dist/js/parsers/espresso.js +0 -1
  15. package/dist/js/parsers/native_format_parsers.d.ts +9 -8
  16. package/dist/js/parsers/native_format_parsers.js +6 -6
  17. package/dist/js/parsers/parsers.d.ts +6 -6
  18. package/dist/js/parsers/poscar.d.ts +5 -4
  19. package/dist/js/parsers/poscar.js +3 -2
  20. package/dist/js/parsers/xyz.d.ts +3 -5
  21. package/dist/js/parsers/xyz.js +3 -4
  22. package/dist/js/parsers/xyz_combinatorial_basis.js +3 -1
  23. package/dist/js/tools/basis.d.ts +1 -1
  24. package/dist/js/tools/index.d.ts +7 -7
  25. package/dist/js/tools/material.d.ts +1 -1
  26. package/dist/js/tools/material.js +8 -7
  27. package/dist/js/tools/supercell.d.ts +4 -5
  28. package/dist/js/tools/supercell.js +2 -4
  29. package/dist/js/tools/surface.d.ts +4 -4
  30. package/dist/js/tools/surface.js +2 -7
  31. package/package.json +12 -8
  32. package/.babelrc +0 -10
  33. package/.eslintrc.json +0 -11
  34. package/.gitattributes +0 -1
  35. package/.husky/post-checkout +0 -3
  36. package/.husky/post-commit +0 -3
  37. package/.husky/post-merge +0 -3
  38. package/.husky/pre-commit +0 -6
  39. package/.husky/pre-push +0 -3
  40. package/.mocharc.json +0 -5
  41. package/.pre-commit-config.yaml +0 -26
  42. package/.prettierignore +0 -2
  43. package/.prettierrc +0 -6
  44. package/AGENTS.md +0 -133
  45. package/MANIFEST.in +0 -1
  46. package/data/constants.json +0 -13
  47. package/data/reciprocal_paths.json +0 -111
  48. package/dist/js/material.d.ts +0 -169
  49. package/dist/js/material.js +0 -362
  50. package/images/made/tools/tools_diagram_general.png +0 -3
  51. package/images/made/tools/tools_diagram_interface.png +0 -3
  52. package/pyproject.toml +0 -123
  53. package/src/__init__.py +0 -0
  54. package/src/js/basis/basis.ts +0 -621
  55. package/src/js/basis/constrained_basis.ts +0 -114
  56. package/src/js/basis/coordinates.ts +0 -93
  57. package/src/js/basis/elements.ts +0 -24
  58. package/src/js/basis/helpers.ts +0 -20
  59. package/src/js/basis/labels.ts +0 -6
  60. package/src/js/cell/cell.ts +0 -150
  61. package/src/js/cell/conventional_cell.ts +0 -86
  62. package/src/js/cell/primitive_cell.ts +0 -166
  63. package/src/js/constants/molecule.ts +0 -18
  64. package/src/js/constants.ts +0 -4
  65. package/src/js/constraints/constraints.ts +0 -45
  66. package/src/js/lattice/lattice.ts +0 -306
  67. package/src/js/lattice/lattice_types.ts +0 -134
  68. package/src/js/lattice/reciprocal/lattice_reciprocal.ts +0 -193
  69. package/src/js/lattice/reciprocal/paths.ts +0 -39
  70. package/src/js/lattice/reciprocal/symmetry_points.ts +0 -886
  71. package/src/js/lattice/unit_cell.ts +0 -66
  72. package/src/js/made.ts +0 -62
  73. package/src/js/material.ts +0 -458
  74. package/src/js/parsers/cif.ts +0 -25
  75. package/src/js/parsers/errors.ts +0 -6
  76. package/src/js/parsers/espresso.ts +0 -30
  77. package/src/js/parsers/native_format_parsers.ts +0 -51
  78. package/src/js/parsers/parsers.ts +0 -13
  79. package/src/js/parsers/poscar.ts +0 -212
  80. package/src/js/parsers/xyz.ts +0 -187
  81. package/src/js/parsers/xyz_combinatorial_basis.ts +0 -265
  82. package/src/js/tools/basis.ts +0 -132
  83. package/src/js/tools/cell.ts +0 -41
  84. package/src/js/tools/index.ts +0 -11
  85. package/src/js/tools/material.ts +0 -62
  86. package/src/js/tools/supercell.ts +0 -88
  87. package/src/js/tools/surface.ts +0 -223
  88. package/src/py/__init__.py +0 -0
  89. package/src/py/mat3ra/__init__.py +0 -1
  90. package/src/py/mat3ra/made/__init__.py +0 -7
  91. package/src/py/mat3ra/made/basis/__init__.py +0 -255
  92. package/src/py/mat3ra/made/basis/coordinates.py +0 -43
  93. package/src/py/mat3ra/made/cell/__init__.py +0 -55
  94. package/src/py/mat3ra/made/cell/primitive_cell.py +0 -156
  95. package/src/py/mat3ra/made/data_helper.py +0 -5
  96. package/src/py/mat3ra/made/lattice.py +0 -195
  97. package/src/py/mat3ra/made/material.py +0 -134
  98. package/src/py/mat3ra/made/metadata.py +0 -45
  99. package/src/py/mat3ra/made/reciprocal/__init__.py +0 -5
  100. package/src/py/mat3ra/made/reciprocal/lattice_reciprocal.py +0 -147
  101. package/src/py/mat3ra/made/reciprocal/paths.py +0 -30
  102. package/src/py/mat3ra/made/reciprocal/symmetry_points.py +0 -385
  103. package/src/py/mat3ra/made/tools/README.md +0 -173
  104. package/src/py/mat3ra/made/tools/__init__.py +0 -0
  105. package/src/py/mat3ra/made/tools/analyze/__init__.py +0 -31
  106. package/src/py/mat3ra/made/tools/analyze/basis/__init__.py +0 -3
  107. package/src/py/mat3ra/made/tools/analyze/basis/analyzer.py +0 -50
  108. package/src/py/mat3ra/made/tools/analyze/build_metadata_analyzer.py +0 -32
  109. package/src/py/mat3ra/made/tools/analyze/build_metadata_analyzer_factory.py +0 -31
  110. package/src/py/mat3ra/made/tools/analyze/coordination.py +0 -56
  111. package/src/py/mat3ra/made/tools/analyze/crystal_site/__init__.py +0 -0
  112. package/src/py/mat3ra/made/tools/analyze/crystal_site/adatom_crystal_site_material_analyzer.py +0 -35
  113. package/src/py/mat3ra/made/tools/analyze/crystal_site/adatom_material_analyzer.py +0 -49
  114. package/src/py/mat3ra/made/tools/analyze/crystal_site/crystal_site_analyzer.py +0 -65
  115. package/src/py/mat3ra/made/tools/analyze/crystal_site/voronoi_crystal_site_analyzer.py +0 -47
  116. package/src/py/mat3ra/made/tools/analyze/enums.py +0 -33
  117. package/src/py/mat3ra/made/tools/analyze/fingerprint/__init__.py +0 -4
  118. package/src/py/mat3ra/made/tools/analyze/fingerprint/layers/__init__.py +0 -0
  119. package/src/py/mat3ra/made/tools/analyze/fingerprint/layers/layered_fingerprint_along_axis.py +0 -83
  120. package/src/py/mat3ra/made/tools/analyze/fingerprint/layers/unique_element_string_per_layer.py +0 -9
  121. package/src/py/mat3ra/made/tools/analyze/interface/__init__.py +0 -20
  122. package/src/py/mat3ra/made/tools/analyze/interface/commensurate.py +0 -156
  123. package/src/py/mat3ra/made/tools/analyze/interface/enums.py +0 -60
  124. package/src/py/mat3ra/made/tools/analyze/interface/grain_boundary.py +0 -80
  125. package/src/py/mat3ra/made/tools/analyze/interface/simple.py +0 -251
  126. package/src/py/mat3ra/made/tools/analyze/interface/twisted_nanoribbons.py +0 -91
  127. package/src/py/mat3ra/made/tools/analyze/interface/utils/__init__.py +0 -77
  128. package/src/py/mat3ra/made/tools/analyze/interface/utils/holders.py +0 -14
  129. package/src/py/mat3ra/made/tools/analyze/interface/utils/vector.py +0 -56
  130. package/src/py/mat3ra/made/tools/analyze/interface/zsl.py +0 -259
  131. package/src/py/mat3ra/made/tools/analyze/interface_material.py +0 -45
  132. package/src/py/mat3ra/made/tools/analyze/lattice/__init__.py +0 -2
  133. package/src/py/mat3ra/made/tools/analyze/lattice/analyzer.py +0 -126
  134. package/src/py/mat3ra/made/tools/analyze/lattice/helpers.py +0 -31
  135. package/src/py/mat3ra/made/tools/analyze/lattice_lines.py +0 -30
  136. package/src/py/mat3ra/made/tools/analyze/lattice_planes.py +0 -192
  137. package/src/py/mat3ra/made/tools/analyze/lattice_swap_analyzer.py +0 -105
  138. package/src/py/mat3ra/made/tools/analyze/material.py +0 -276
  139. package/src/py/mat3ra/made/tools/analyze/other.py +0 -434
  140. package/src/py/mat3ra/made/tools/analyze/rdf.py +0 -74
  141. package/src/py/mat3ra/made/tools/analyze/slab.py +0 -76
  142. package/src/py/mat3ra/made/tools/analyze/solid_solution_analyzer.py +0 -171
  143. package/src/py/mat3ra/made/tools/analyze/terrace.py +0 -105
  144. package/src/py/mat3ra/made/tools/analyze/utils.py +0 -162
  145. package/src/py/mat3ra/made/tools/bond_directions/__init__.py +0 -0
  146. package/src/py/mat3ra/made/tools/bond_directions/bond_directions.py +0 -150
  147. package/src/py/mat3ra/made/tools/bond_directions/bond_directions_for_element_list.py +0 -7
  148. package/src/py/mat3ra/made/tools/bond_directions/bond_directions_templates_enum.py +0 -8
  149. package/src/py/mat3ra/made/tools/bond_directions/bond_directions_templates_for_element.py +0 -16
  150. package/src/py/mat3ra/made/tools/build/__init__.py +0 -25
  151. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/heterostructure/__init__.py +0 -7
  152. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/heterostructure/helpers.py +0 -59
  153. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/heterostructure/types.py +0 -26
  154. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/heterostructure/utils.py +0 -139
  155. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/__init__.py +0 -47
  156. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/__init__.py +0 -11
  157. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/build_parameters.py +0 -5
  158. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/builder.py +0 -164
  159. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/configuration.py +0 -48
  160. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/helpers.py +0 -134
  161. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/commensurate/__init__.py +0 -6
  162. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/commensurate/helpers.py +0 -157
  163. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/enums.py +0 -7
  164. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/twisted/__init__.py +0 -7
  165. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/twisted/configuration.py +0 -13
  166. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/twisted/helpers.py +0 -70
  167. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/utils.py +0 -87
  168. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/zsl/__init__.py +0 -6
  169. package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/zsl/helpers.py +0 -129
  170. package/src/py/mat3ra/made/tools/build/defective_structures/__init__.py +0 -0
  171. package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/__init__.py +0 -0
  172. package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/__init__.py +0 -0
  173. package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/build_parameters.py +0 -12
  174. package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/builder.py +0 -17
  175. package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +0 -40
  176. package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/helpers.py +0 -82
  177. package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/__init__.py +0 -1
  178. package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/__init__.py +0 -9
  179. package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/builder.py +0 -37
  180. package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/configuration.py +0 -30
  181. package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/enums.py +0 -8
  182. package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/helpers.py +0 -76
  183. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/__init__.py +0 -0
  184. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/__init__.py +0 -0
  185. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/builder.py +0 -11
  186. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/configuration.py +0 -18
  187. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/helpers.py +0 -137
  188. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/types.py +0 -22
  189. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/grain_boundary_planar/__init__.py +0 -0
  190. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/grain_boundary_planar/builder.py +0 -28
  191. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +0 -55
  192. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/grain_boundary_planar/helpers.py +0 -75
  193. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/island/builder.py +0 -15
  194. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/island/configuration.py +0 -16
  195. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/island/helpers.py +0 -116
  196. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/terrace/build_parameters.py +0 -10
  197. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/terrace/builder.py +0 -30
  198. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/terrace/configuration.py +0 -11
  199. package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/terrace/helpers.py +0 -78
  200. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/__init__.py +0 -0
  201. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/pair_defect/__init__.py +0 -0
  202. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/pair_defect/builder.py +0 -31
  203. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/pair_defect/configuration.py +0 -45
  204. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/pair_defect/helpers.py +0 -80
  205. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/__init__.py +0 -40
  206. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/atom_placement_method_enum.py +0 -14
  207. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/base/__init__.py +0 -7
  208. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/base/builder.py +0 -42
  209. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/base/configuration.py +0 -27
  210. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/complex_defect_type_enum.py +0 -5
  211. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/factories.py +0 -69
  212. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/helpers.py +0 -92
  213. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/__init__.py +0 -7
  214. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/builder.py +0 -8
  215. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/configuration.py +0 -29
  216. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/helpers.py +0 -48
  217. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/interstitial_placement_method_enum.py +0 -8
  218. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/point_defect_type_enum.py +0 -8
  219. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/__init__.py +0 -7
  220. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/builder.py +0 -6
  221. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/configuration.py +0 -41
  222. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/helpers.py +0 -43
  223. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/substitution_placement_method_enum.py +0 -7
  224. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/types.py +0 -24
  225. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/__init__.py +0 -7
  226. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/builder.py +0 -19
  227. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/configuration.py +0 -27
  228. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/helpers.py +0 -42
  229. package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/vacancy_placement_method_enum.py +0 -7
  230. package/src/py/mat3ra/made/tools/build/pristine_structures/__init__.py +0 -0
  231. package/src/py/mat3ra/made/tools/build/pristine_structures/three_dimensional/ideal_crystal/__init__.py +0 -0
  232. package/src/py/mat3ra/made/tools/build/pristine_structures/three_dimensional/ideal_crystal/builder.py +0 -80
  233. package/src/py/mat3ra/made/tools/build/pristine_structures/three_dimensional/ideal_crystal/configurations.py +0 -22
  234. package/src/py/mat3ra/made/tools/build/pristine_structures/three_dimensional/ideal_crystal/helpers.py +0 -40
  235. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/__init__.py +0 -0
  236. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/__init__.py +0 -29
  237. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/build_parameters.py +0 -5
  238. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/builders.py +0 -56
  239. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/configuration.py +0 -33
  240. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/helpers.py +0 -76
  241. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/__init__.py +0 -11
  242. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/build_parameters.py +0 -9
  243. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/builders.py +0 -83
  244. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/configuration.py +0 -35
  245. package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/helpers.py +0 -62
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540
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542
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543
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546
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646
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647
- },
648
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649
-
650
- DIAMOND_GaAs_INTERFACE_GH = {
651
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652
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654
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655
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