@mat3ra/esse 2025.5.17-1 → 2025.6.5-0

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Files changed (175) hide show
  1. package/dist/js/example/apse/materials/builders/slab/pymatgen/parameters.json +1 -1
  2. package/dist/js/example/core/reusable/coordinate_conditions/box.json +13 -0
  3. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json +160 -0
  4. package/dist/js/example/{material/reusable → materials_category_components/entities/auxiliary/three_dimensional}/supercell_matrix_3d.json +2 -2
  5. package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +7 -0
  6. package/dist/js/example/materials_category_components/entities/core/three_dimensional/crystal.json +128 -0
  7. package/dist/js/example/materials_category_components/entities/core/three_dimensional/void.json +20 -0
  8. package/dist/js/example/materials_category_components/entities/core/two_dimensional/vacuum.json +4 -0
  9. package/dist/js/example/materials_category_components/entities/core/zero_dimensional/atom.json +3 -0
  10. package/dist/js/example/materials_category_components/entities/reusable/repetitions.json +5 -0
  11. package/dist/js/example/materials_category_components/operations/core/combinations/merge.json +137 -0
  12. package/dist/js/example/materials_category_components/operations/core/combinations/stack.json +137 -0
  13. package/dist/js/example/materials_category_components/operations/core/combinations/stack_component.json +128 -0
  14. package/dist/js/example/materials_category_components/operations/core/modifications/repeat.json +19 -0
  15. package/dist/js/example/materials_category_components/operations/core/modifications/strain.json +19 -0
  16. package/dist/js/json_include/index.js +1 -0
  17. package/dist/js/schema/apse/materials/builders/slab/pymatgen/parameters.json +3 -3
  18. package/dist/js/schema/core/primitive/array_of_3_integers.json +11 -0
  19. package/dist/js/schema/core/reusable/axis_enum.json +12 -0
  20. package/dist/js/schema/core/reusable/coordinate_conditions/base.json +24 -0
  21. package/dist/js/schema/core/reusable/coordinate_conditions/box.json +47 -0
  22. package/dist/js/schema/core/reusable/coordinate_conditions/enum.json +13 -0
  23. package/dist/js/schema/core/reusable/coordinate_conditions.json +54 -0
  24. package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +757 -0
  25. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +1035 -0
  26. package/dist/js/schema/{material/reusable → materials_category_components/entities/auxiliary/three_dimensional}/supercell_matrix_3d.json +3 -1
  27. package/dist/js/schema/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/miller_indices.json +5 -5
  28. package/dist/js/schema/{material/reusable → materials_category_components/entities/auxiliary/two_dimensional}/supercell_matrix_2d.json +1 -1
  29. package/dist/js/schema/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/termination.json +1 -1
  30. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +22 -0
  31. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +757 -0
  32. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/void.json +76 -0
  33. package/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +30 -0
  34. package/dist/js/schema/materials_category_components/entities/core/zero_dimensional/atom.json +134 -0
  35. package/dist/js/schema/{material → materials_category_components/entities}/reusable/repetitions.json +1 -1
  36. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +786 -0
  37. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +773 -0
  38. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +786 -0
  39. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +947 -0
  40. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +947 -0
  41. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +948 -0
  42. package/dist/js/schema/{materials_category/single_material/two_dimensional/slab/configuration.json → materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json} +16 -65
  43. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.json +1009 -0
  44. package/dist/js/schema/materials_category_components/operations/core/combinations/merge.json +884 -0
  45. package/dist/js/schema/materials_category_components/operations/core/combinations/stack.json +818 -0
  46. package/dist/js/schema/materials_category_components/operations/core/combinations/stack_component.json +793 -0
  47. package/dist/js/schema/materials_category_components/operations/core/modifications/repeat.json +42 -0
  48. package/dist/js/schema/materials_category_components/operations/core/modifications/strain.json +24 -0
  49. package/dist/js/schemas.json +1 -1
  50. package/dist/js/types.d.ts +3102 -1537
  51. package/example/apse/materials/builders/slab/pymatgen/parameters.json +1 -1
  52. package/example/core/reusable/coordinate_conditions/box.json +13 -0
  53. package/example/materials_category/pristine_structures/two-dimensional/slab.json +35 -0
  54. package/example/materials_category_components/entities/auxiliary/three-dimensional/supercell_matrix_3d.json +5 -0
  55. package/example/materials_category_components/entities/auxiliary/two-dimensional/miller_indices.json +1 -0
  56. package/example/materials_category_components/entities/auxiliary/two-dimensional/supercell_matrix_2d.json +4 -0
  57. package/example/{material/reusable/slab → materials_category_components/entities/auxiliary/two-dimensional}/termination.json +1 -1
  58. package/example/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +3 -0
  59. package/example/materials_category_components/entities/core/three-dimensional/crystal.json +3 -0
  60. package/example/materials_category_components/entities/core/three-dimensional/void.json +8 -0
  61. package/example/materials_category_components/entities/core/two-dimensional/vacuum.json +4 -0
  62. package/example/materials_category_components/entities/core/zero-dimensional/atom.json +3 -0
  63. package/example/materials_category_components/entities/reusable/repetitions.json +1 -0
  64. package/example/materials_category_components/operations/core/combinations/merge.json +11 -0
  65. package/example/materials_category_components/operations/core/combinations/stack.json +11 -0
  66. package/example/materials_category_components/operations/core/combinations/stack_component.json +3 -0
  67. package/example/materials_category_components/operations/core/modifications/repeat.json +13 -0
  68. package/example/materials_category_components/operations/core/modifications/strain.json +7 -0
  69. package/package.json +1 -1
  70. package/schema/apse/materials/builders/slab/pymatgen/parameters.json +3 -3
  71. package/schema/core/primitive/array_of_3_integers.json +11 -0
  72. package/schema/core/primitive/axis_3d_names_enum.json +12 -0
  73. package/schema/core/reusable/coordinate_conditions/base.json +15 -0
  74. package/schema/core/reusable/coordinate_conditions/box.json +25 -0
  75. package/schema/core/reusable/coordinate_conditions/enum.json +13 -0
  76. package/schema/core/reusable/coordinate_conditions/index.json +11 -0
  77. package/schema/materials_category/manifest.yaml +268 -0
  78. package/schema/materials_category/pristine_structures/three-dimensional/ideal_crystal.json +11 -0
  79. package/schema/materials_category/pristine_structures/two-dimensional/slab.json +17 -0
  80. package/schema/{material/reusable → materials_category_components/entities/auxiliary/three-dimensional}/supercell_matrix_3d.json +2 -7
  81. package/schema/materials_category_components/entities/auxiliary/two-dimensional/miller_indices.json +16 -0
  82. package/schema/{material/reusable → materials_category_components/entities/auxiliary/two-dimensional}/supercell_matrix_2d.json +1 -1
  83. package/schema/{material/reusable/slab → materials_category_components/entities/auxiliary/two-dimensional}/termination.json +2 -2
  84. package/schema/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +15 -0
  85. package/schema/materials_category_components/entities/core/three-dimensional/crystal.json +11 -0
  86. package/schema/materials_category_components/entities/core/three-dimensional/void.json +19 -0
  87. package/schema/materials_category_components/entities/core/two-dimensional/vacuum.json +22 -0
  88. package/schema/materials_category_components/entities/core/zero-dimensional/atom.json +15 -0
  89. package/schema/{material → materials_category_components/entities}/reusable/repetitions.json +1 -1
  90. package/schema/materials_category_components/entities/reusable/three-dimensional/strained_non_uniform.json +20 -0
  91. package/schema/materials_category_components/entities/reusable/three-dimensional/strained_uniform.json +20 -0
  92. package/schema/materials_category_components/entities/reusable/three-dimensional/supercell.json +20 -0
  93. package/schema/materials_category_components/entities/reusable/two-dimensional/atomic_layers.json +12 -0
  94. package/schema/materials_category_components/entities/reusable/two-dimensional/atomic_layers_unique.json +25 -0
  95. package/schema/materials_category_components/entities/reusable/two-dimensional/atomic_layers_unique_repeated.json +27 -0
  96. package/schema/materials_category_components/entities/reusable/two-dimensional/crystal_lattice_planes.json +25 -0
  97. package/schema/materials_category_components/entities/reusable/two-dimensional/slab_unit_cell.json +33 -0
  98. package/schema/materials_category_components/operations/core/combinations/merge.json +33 -0
  99. package/schema/materials_category_components/operations/core/combinations/stack.json +21 -0
  100. package/schema/materials_category_components/operations/core/combinations/stack_component.json +14 -0
  101. package/schema/materials_category_components/operations/core/modifications/repeat.json +10 -0
  102. package/schema/materials_category_components/operations/core/modifications/strain.json +10 -0
  103. package/src/js/json_include/index.ts +1 -0
  104. package/dist/js/example/material/builders/base/selector_parameters.json +0 -3
  105. package/dist/js/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json +0 -6
  106. package/dist/js/example/material/reusable/repetitions.json +0 -5
  107. package/dist/js/example/material/reusable/slab/number_of_layers.json +0 -1
  108. package/dist/js/example/material/reusable/slab/vacuum.json +0 -1
  109. package/dist/js/example/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +0 -138
  110. package/dist/js/example/materials_category/defects/by_host/two_dimensional/point/configuration.json +0 -135
  111. package/dist/js/example/materials_category/defects/configuration.json +0 -130
  112. package/dist/js/example/materials_category/defects/one_dimensional/terrace/configuration.json +0 -144
  113. package/dist/js/example/materials_category/defects/zero_dimensional/complex/pair/configuration.json +0 -406
  114. package/dist/js/example/materials_category/defects/zero_dimensional/point/configuration.json +0 -138
  115. package/dist/js/example/materials_category/defects/zero_dimensional/point/interstitial/configuration.json +0 -139
  116. package/dist/js/example/materials_category/defects/zero_dimensional/point/substitution/configuration.json +0 -138
  117. package/dist/js/example/materials_category/defects/zero_dimensional/point/vacancy/configuration.json +0 -137
  118. package/dist/js/example/materials_category/single_material/two_dimensional/slab/configuration.json +0 -150
  119. package/dist/js/schema/material/builders/base/selector_parameters.json +0 -15
  120. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json +0 -33
  121. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +0 -159
  122. package/dist/js/schema/material/reusable/slab/enums/exposed_face.json +0 -11
  123. package/dist/js/schema/material/reusable/slab/number_of_layers.json +0 -9
  124. package/dist/js/schema/material/reusable/slab/vacuum.json +0 -9
  125. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +0 -926
  126. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/layered/configuration.json +0 -794
  127. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/point/configuration.json +0 -803
  128. package/dist/js/schema/materials_category/defects/configuration.json +0 -786
  129. package/dist/js/schema/materials_category/defects/enums/point_defect_type.json +0 -11
  130. package/dist/js/schema/materials_category/defects/one_dimensional/terrace/configuration.json +0 -831
  131. package/dist/js/schema/materials_category/defects/zero_dimensional/complex/pair/configuration.json +0 -2634
  132. package/dist/js/schema/materials_category/defects/zero_dimensional/point/configuration.json +0 -925
  133. package/dist/js/schema/materials_category/defects/zero_dimensional/point/interstitial/configuration.json +0 -926
  134. package/dist/js/schema/materials_category/defects/zero_dimensional/point/substitution/configuration.json +0 -926
  135. package/dist/js/schema/materials_category/defects/zero_dimensional/point/vacancy/configuration.json +0 -926
  136. package/example/material/builders/base/selector_parameters.json +0 -3
  137. package/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json +0 -6
  138. package/example/material/reusable/repetitions.json +0 -1
  139. package/example/material/reusable/slab/miller_indices.json +0 -5
  140. package/example/material/reusable/slab/number_of_layers.json +0 -1
  141. package/example/material/reusable/slab/vacuum.json +0 -1
  142. package/example/material/reusable/supercell_matrix_2d.json +0 -10
  143. package/example/material/reusable/supercell_matrix_3d.json +0 -5
  144. package/example/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +0 -11
  145. package/example/materials_category/defects/by_host/two-dimensional/point/configuration.json +0 -8
  146. package/example/materials_category/defects/configuration.json +0 -5
  147. package/example/materials_category/defects/one-dimensional/terrace/configuration.json +0 -19
  148. package/example/materials_category/defects/zero-dimensional/complex/pair/configuration.json +0 -9
  149. package/example/materials_category/defects/zero-dimensional/point/configuration.json +0 -11
  150. package/example/materials_category/defects/zero-dimensional/point/interstitial/configuration.json +0 -14
  151. package/example/materials_category/defects/zero-dimensional/point/substitution/configuration.json +0 -13
  152. package/example/materials_category/defects/zero-dimensional/point/vacancy/configuration.json +0 -12
  153. package/example/materials_category/single_material/two_dimensional/slab/configuration.json +0 -25
  154. package/schema/material/builders/base/selector_parameters.json +0 -15
  155. package/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json +0 -12
  156. package/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +0 -12
  157. package/schema/material/reusable/slab/enums/exposed_face.json +0 -11
  158. package/schema/material/reusable/slab/miller_indices.json +0 -17
  159. package/schema/material/reusable/slab/number_of_layers.json +0 -9
  160. package/schema/material/reusable/slab/vacuum.json +0 -9
  161. package/schema/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +0 -16
  162. package/schema/materials_category/defects/by_host/two-dimensional/layered/configuration.json +0 -16
  163. package/schema/materials_category/defects/by_host/two-dimensional/point/configuration.json +0 -26
  164. package/schema/materials_category/defects/configuration.json +0 -34
  165. package/schema/materials_category/defects/one-dimensional/terrace/configuration.json +0 -44
  166. package/schema/materials_category/defects/zero-dimensional/complex/pair/configuration.json +0 -20
  167. package/schema/materials_category/defects/zero-dimensional/point/configuration.json +0 -34
  168. package/schema/materials_category/defects/zero-dimensional/point/enums/type.json +0 -11
  169. package/schema/materials_category/defects/zero-dimensional/point/interstitial/configuration.json +0 -16
  170. package/schema/materials_category/defects/zero-dimensional/point/substitution/configuration.json +0 -16
  171. package/schema/materials_category/defects/zero-dimensional/point/vacancy/configuration.json +0 -16
  172. package/schema/materials_category/single_material/two_dimensional/slab/configuration.json +0 -42
  173. /package/dist/js/example/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/miller_indices.json +0 -0
  174. /package/dist/js/example/{material/reusable → materials_category_components/entities/auxiliary/two_dimensional}/supercell_matrix_2d.json +0 -0
  175. /package/dist/js/example/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/termination.json +0 -0
@@ -1,5 +1,5 @@
1
1
  {
2
- "$id": "material/reusable/supercell-matrix-3d",
2
+ "$id": "materials-category-components/entities/auxiliary/three-dimensional/supercell-matrix-3d",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
4
  "title": "Supercell Matrix 3D Schema",
5
5
  "description": "3x3 matrix of integers for transforming a unit cell into a supercell",
@@ -24,6 +24,8 @@
24
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  ]
25
25
  ],
26
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  "items": {
27
+ "$schema": "http://json-schema.org/draft-07/schema#",
28
+ "title": "array of 3 integer elements schema",
27
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  "type": "array",
28
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  "minItems": 3,
29
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  "maxItems": 3,
@@ -1,16 +1,16 @@
1
1
  {
2
- "$id": "material/reusable/slab/miller-indices",
2
+ "$id": "materials-category-components/entities/auxiliary/two-dimensional/miller-indices",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
4
  "title": "Miller Indices Schema",
5
- "description": "Miller indices for crystallographic plane designation",
6
- "type": "array",
7
- "minItems": 3,
8
- "maxItems": 3,
5
+ "description": "Miller indices [h, k, l] defining crystallographic planes",
9
6
  "default": [
10
7
  0,
11
8
  0,
12
9
  1
13
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  ],
11
+ "type": "array",
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+ "minItems": 3,
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+ "maxItems": 3,
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  "items": {
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  "type": "integer"
16
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  }
@@ -1,5 +1,5 @@
1
1
  {
2
- "$id": "material/reusable/supercell-matrix-2d",
2
+ "$id": "materials-category-components/entities/auxiliary/two-dimensional/supercell-matrix-2d",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
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  "title": "Supercell Matrix 2D Schema",
5
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  "description": "Supercell matrix for xy plane transformations",
@@ -1,5 +1,5 @@
1
1
  {
2
- "$id": "material/reusable/slab/termination",
2
+ "$id": "materials-category-components/entities/auxiliary/two-dimensional/termination",
3
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  "$schema": "http://json-schema.org/draft-07/schema#",
4
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  "title": "Termination Schema",
5
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  "description": "Defines a specific termination of a slab",
@@ -0,0 +1,22 @@
1
+ {
2
+ "$id": "materials-category-components/entities/auxiliary/zero-dimensional/crystal-site",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Crystal Site Schema",
5
+ "description": "A site in a crystal that can be populated with an atom, vacancy, or void. Should be place in a target basis.",
6
+ "type": "object",
7
+ "required": [
8
+ "coordinate"
9
+ ],
10
+ "properties": {
11
+ "coordinate": {
12
+ "$schema": "http://json-schema.org/draft-07/schema#",
13
+ "title": "coordinate 3d schema",
14
+ "type": "array",
15
+ "minItems": 3,
16
+ "maxItems": 3,
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+ "items": {
18
+ "type": "number"
19
+ }
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+ }
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+ }
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+ }