@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

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 (383) hide show
  1. package/dist/js/esse/JSONSchemasGenerator.d.ts +2 -1
  2. package/dist/js/esse/JSONSchemasGenerator.js +1 -1
  3. package/dist/js/esse/JSONSchemasInterface.d.ts +1 -1
  4. package/dist/js/esse/JSONSchemasInterface.js +1 -1
  5. package/dist/js/esse/JSONSchemasInterfaceServer.js +3 -2
  6. package/dist/js/esse/schemaUtils.d.ts +1 -1
  7. package/dist/js/esse/schemaUtils.js +2 -1
  8. package/dist/js/esse/server/utils.d.ts +12 -0
  9. package/dist/js/esse/server/utils.js +68 -0
  10. package/dist/js/esse/utils.d.ts +0 -11
  11. package/dist/js/esse/utils.js +3 -60
  12. package/dist/js/example/job.json +38 -11
  13. package/dist/js/example/material.json +7 -1
  14. package/dist/js/example/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +35 -5
  15. package/dist/js/example/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +28 -4
  16. package/dist/js/example/materials_category/defective_structures/two_dimensional/adatom/configuration.json +28 -4
  17. package/dist/js/example/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +35 -5
  18. package/dist/js/example/materials_category/defective_structures/two_dimensional/island/configuration.json +42 -6
  19. package/dist/js/example/materials_category/defective_structures/two_dimensional/terrace/configuration.json +42 -6
  20. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +14 -2
  21. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +14 -2
  22. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +14 -2
  23. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +7 -1
  24. package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanoribbon.json +21 -3
  25. package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanotape.json +14 -2
  26. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json +14 -2
  27. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +14 -2
  28. package/dist/js/example/materials_category/processed_structures/two_dimensional/passivation/configuration.json +28 -4
  29. package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +7 -1
  30. package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +7 -1
  31. package/dist/js/example/materials_category_components/entities/core/three_dimensional/crystal.json +7 -1
  32. package/dist/js/example/materials_category_components/entities/core/two_dimensional/vacuum.json +7 -1
  33. package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +7 -1
  34. package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +7 -1
  35. package/dist/js/example/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +28 -4
  36. package/dist/js/example/materials_category_components/operations/core/combinations/merge.json +14 -2
  37. package/dist/js/example/materials_category_components/operations/core/combinations/stack.json +14 -2
  38. package/dist/js/example/materials_category_components/operations/core/modifications/perturb.json +7 -1
  39. package/dist/js/example/model.json +2 -1
  40. package/dist/js/example/software/application.json +1 -0
  41. package/dist/js/example/software/executable.json +3 -4
  42. package/dist/js/example/software/flavor.json +9 -2
  43. package/dist/js/example/software/template.json +5 -8
  44. package/dist/js/example/software_directory/modeling/espresso.json +2 -1
  45. package/dist/js/example/software_directory/modeling/nwchem.json +3 -1
  46. package/dist/js/example/software_directory/modeling/unit/execution.json +57 -15
  47. package/dist/js/example/software_directory/modeling/vasp.json +2 -1
  48. package/dist/js/example/software_directory/scripting/jupyter_lab.json +2 -1
  49. package/dist/js/example/software_directory/scripting/python.json +2 -1
  50. package/dist/js/example/software_directory/scripting/shell.json +2 -1
  51. package/dist/js/example/software_directory/scripting/unit/execution.json +57 -15
  52. package/dist/js/example/system/runtime_items.json +14 -0
  53. package/dist/js/example/workflow/subworkflow.json +32 -10
  54. package/dist/js/example/workflow/unit/assignment.json +5 -1
  55. package/dist/js/example/workflow/unit/condition.json +5 -1
  56. package/dist/js/example/workflow/unit/execution.json +29 -9
  57. package/dist/js/example/workflow/unit/io/api.json +1 -0
  58. package/dist/js/example/workflow/unit/io/db_collection.json +5 -0
  59. package/dist/js/example/workflow/unit/io/db_ids.json +6 -0
  60. package/dist/js/example/workflow/unit/io/object_storage.json +2 -1
  61. package/dist/js/example/workflow/unit/io.json +22 -2
  62. package/dist/js/example/workflow/unit/map.json +5 -1
  63. package/dist/js/example/workflow/unit/reduce.json +5 -1
  64. package/dist/js/example/workflow.json +38 -11
  65. package/dist/js/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +5 -0
  66. package/dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json +5 -0
  67. package/dist/js/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +7 -1
  68. package/dist/js/schema/context_providers_directory/by_application/qe_neb_context_provider.json +164 -6
  69. package/dist/js/schema/context_providers_directory/by_application/qe_pwx_base_context_provider.json +10 -0
  70. package/dist/js/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +17 -1
  71. package/dist/js/schema/context_providers_directory/by_application/vasp_context_provider.json +7 -1
  72. package/dist/js/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +7 -1
  73. package/dist/js/schema/context_providers_directory/collinear_magnetization_context_provider.json +14 -0
  74. package/dist/js/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +7 -0
  75. package/dist/js/schema/context_providers_directory/points_grid_data_provider.json +23 -6
  76. package/dist/js/schema/context_providers_directory/points_path_data_provider.json +6 -2
  77. package/dist/js/schema/context_providers_directory/points_path_data_provider_rendering.json +32 -0
  78. package/dist/js/schema/core/primitive/linked_list/named_node.json +2 -1
  79. package/dist/js/schema/core/primitive/linked_list/named_node_in_group.json +2 -1
  80. package/dist/js/schema/core/primitive/linked_list.json +4 -2
  81. package/dist/js/schema/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.json +3 -0
  82. package/dist/js/schema/in_memory_entity/named.json +3 -0
  83. package/dist/js/schema/in_memory_entity/named_defaultable.json +3 -0
  84. package/dist/js/schema/in_memory_entity/named_defaultable_has_metadata.json +3 -0
  85. package/dist/js/schema/in_memory_entity/named_defaultable_runtime_items.json +3 -0
  86. package/dist/js/schema/job/base.json +133 -132
  87. package/dist/js/schema/job/compute.json +1 -1
  88. package/dist/js/schema/job/compute_property.json +182 -0
  89. package/dist/js/schema/job.json +3829 -4566
  90. package/dist/js/schema/material/material_properties.json +736 -0
  91. package/dist/js/schema/material/metadata/boundary_conditions.json +32 -0
  92. package/dist/js/schema/material/metadata/bulk_properties.json +13 -0
  93. package/dist/js/schema/material/metadata/slab_properties.json +41 -0
  94. package/dist/js/schema/material/metadata.json +101 -0
  95. package/dist/js/schema/material.json +117 -27
  96. package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +1069 -268
  97. package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +1069 -268
  98. package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +464 -108
  99. package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +1069 -268
  100. package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +698 -164
  101. package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +698 -164
  102. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +116 -27
  103. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +232 -54
  104. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +232 -54
  105. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +116 -27
  106. package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +116 -27
  107. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +348 -81
  108. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +232 -54
  109. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +232 -54
  110. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +232 -54
  111. package/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json +233 -54
  112. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +116 -27
  113. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +116 -27
  114. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +116 -27
  115. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +116 -27
  116. package/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +116 -27
  117. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +116 -27
  118. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +116 -27
  119. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +116 -27
  120. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +116 -27
  121. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +116 -27
  122. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +116 -27
  123. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +116 -27
  124. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +116 -27
  125. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +116 -27
  126. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +116 -27
  127. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +348 -81
  128. package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +117 -27
  129. package/dist/js/schema/method/categorized_method.json +4 -0
  130. package/dist/js/schema/method/unit_method.json +3 -0
  131. package/dist/js/schema/method.json +7 -1
  132. package/dist/js/schema/methods_directory/legacy/localorbital.json +7 -1
  133. package/dist/js/schema/methods_directory/legacy/pseudopotential.json +7 -1
  134. package/dist/js/schema/methods_directory/legacy/regression.json +4 -0
  135. package/dist/js/schema/methods_directory/legacy/unknown.json +7 -1
  136. package/dist/js/schema/methods_directory/mathematical/cg.json +2 -1
  137. package/dist/js/schema/methods_directory/mathematical/davidson.json +2 -1
  138. package/dist/js/schema/methods_directory/mathematical/regression.json +3 -2
  139. package/dist/js/schema/methods_directory/physical/ao/dunning.json +2 -1
  140. package/dist/js/schema/methods_directory/physical/ao/other.json +2 -1
  141. package/dist/js/schema/methods_directory/physical/ao/pople.json +2 -1
  142. package/dist/js/schema/methods_directory/physical/psp.json +2 -1
  143. package/dist/js/schema/methods_directory/physical/pw.json +2 -1
  144. package/dist/js/schema/methods_directory/physical/smearing.json +2 -1
  145. package/dist/js/schema/methods_directory/physical/tetrahedron.json +2 -1
  146. package/dist/js/schema/model/categorized_model.json +5 -0
  147. package/dist/js/schema/model/model_without_method.json +1 -0
  148. package/dist/js/schema/model.json +7 -2
  149. package/dist/js/schema/models_directory/double_hybrid.json +1 -0
  150. package/dist/js/schema/models_directory/gga.json +1 -0
  151. package/dist/js/schema/models_directory/gw.json +1 -0
  152. package/dist/js/schema/models_directory/hybrid.json +1 -0
  153. package/dist/js/schema/models_directory/lda.json +1 -0
  154. package/dist/js/schema/models_directory/legacy/any.json +488 -0
  155. package/dist/js/schema/models_directory/legacy/dft.json +267 -39
  156. package/dist/js/schema/models_directory/legacy/ml.json +10 -9
  157. package/dist/js/schema/models_directory/legacy/unknown.json +10 -9
  158. package/dist/js/schema/models_directory/mgga.json +1 -0
  159. package/dist/js/schema/models_directory/re.json +1 -0
  160. package/dist/js/schema/project.json +3 -0
  161. package/dist/js/schema/properties_directory/non_scalar/workflow.json +3682 -4421
  162. package/dist/js/schema/property/holder.json +3717 -4456
  163. package/dist/js/schema/software/application.json +53 -24
  164. package/dist/js/schema/software/application_properties.json +68 -0
  165. package/dist/js/schema/software/application_with_build_config.json +52 -23
  166. package/dist/js/schema/software/executable.json +67 -108
  167. package/dist/js/schema/software/executable_properties.json +24 -0
  168. package/dist/js/schema/software/flavor.json +90 -128
  169. package/dist/js/schema/software/flavor_properties.json +50 -0
  170. package/dist/js/schema/software/template.json +30 -35
  171. package/dist/js/schema/software/template_properties.json +44 -0
  172. package/dist/js/schema/software_directory/modeling/deepmd.json +48 -19
  173. package/dist/js/schema/software_directory/modeling/lammps.json +47 -18
  174. package/dist/js/schema/software_directory/modeling/nwchem.json +48 -19
  175. package/dist/js/schema/software_directory/modeling/unit/execution.json +2019 -455
  176. package/dist/js/schema/software_directory/modeling/vasp.json +48 -19
  177. package/dist/js/schema/software_directory/scripting/jupyter_lab.json +48 -19
  178. package/dist/js/schema/software_directory/scripting/python.json +48 -19
  179. package/dist/js/schema/software_directory/scripting/shell.json +48 -19
  180. package/dist/js/schema/software_directory/scripting/unit/execution.json +2019 -455
  181. package/dist/js/schema/system/bankable.json +4 -0
  182. package/dist/js/schema/system/creator.json +2 -1
  183. package/dist/js/schema/system/creator_account.json +3 -0
  184. package/dist/js/schema/system/in_set.json +3 -0
  185. package/dist/js/schema/system/name.json +3 -0
  186. package/dist/js/schema/system/owner.json +2 -1
  187. package/dist/js/schema/system/path_entity.json +3 -0
  188. package/dist/js/schema/system/runtime_item.json +17 -0
  189. package/dist/js/schema/system/runtime_items.json +94 -0
  190. package/dist/js/schema/workflow/base.json +4591 -39
  191. package/dist/js/schema/workflow/base_flow.json +1 -1
  192. package/dist/js/schema/workflow/subworkflow/mixin.json +3919 -0
  193. package/dist/js/schema/workflow/subworkflow/unit.json +2365 -1560
  194. package/dist/js/schema/workflow/subworkflow.json +3137 -1852
  195. package/dist/js/schema/workflow/unit/assertion.json +96 -140
  196. package/dist/js/schema/workflow/unit/assignment.json +129 -173
  197. package/dist/js/schema/workflow/unit/base.json +90 -133
  198. package/dist/js/schema/workflow/unit/condition.json +132 -175
  199. package/dist/js/schema/workflow/unit/context/_base.json +20 -0
  200. package/dist/js/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
  201. package/dist/js/schema/workflow/unit/context/item/boundaryConditions.json +63 -0
  202. package/dist/js/schema/workflow/unit/context/item/collinearMagnetization.json +82 -0
  203. package/dist/js/schema/workflow/unit/context/item/cutoffs.json +38 -0
  204. package/dist/js/schema/workflow/unit/context/item/dynamics.json +48 -0
  205. package/dist/js/schema/workflow/unit/context/item/grid.json +100 -0
  206. package/dist/js/schema/workflow/unit/context/item/hubbard_j.json +59 -0
  207. package/dist/js/schema/workflow/unit/context/item/hubbard_legacy.json +49 -0
  208. package/dist/js/schema/workflow/unit/context/item/hubbard_u.json +57 -0
  209. package/dist/js/schema/workflow/unit/context/item/hubbard_v.json +64 -0
  210. package/dist/js/schema/workflow/unit/context/item/input.json +712 -0
  211. package/dist/js/schema/workflow/unit/context/item/mlSettings.json +43 -0
  212. package/dist/js/schema/workflow/unit/context/item/mlTrainTestSplit.json +37 -0
  213. package/dist/js/schema/workflow/unit/context/item/neb.json +35 -0
  214. package/dist/js/schema/workflow/unit/context/item/nonCollinearMagnetization.json +150 -0
  215. package/dist/js/schema/workflow/unit/context/item/path.json +62 -0
  216. package/dist/js/schema/workflow/unit/context/item.json +1594 -0
  217. package/dist/js/schema/workflow/unit/execution.json +1928 -423
  218. package/dist/js/schema/workflow/unit/input/_input.json +74 -12
  219. package/dist/js/schema/workflow/unit/input/_inputItem.json +70 -10
  220. package/dist/js/schema/workflow/unit/input/_inputItemId.json +3 -1
  221. package/dist/js/schema/workflow/unit/io/api.json +5 -1
  222. package/dist/js/schema/workflow/unit/io/db_collection.json +24 -0
  223. package/dist/js/schema/workflow/unit/io/db_ids.json +22 -0
  224. package/dist/js/schema/workflow/unit/io/object_storage.json +5 -1
  225. package/dist/js/schema/workflow/unit/io.json +182 -253
  226. package/dist/js/schema/workflow/unit/map.json +134 -177
  227. package/dist/js/schema/workflow/unit/mixins/assertion.json +23 -0
  228. package/dist/js/schema/workflow/unit/mixins/assignment.json +57 -0
  229. package/dist/js/schema/workflow/unit/mixins/base.json +50 -0
  230. package/dist/js/schema/workflow/unit/mixins/condition.json +61 -0
  231. package/dist/js/schema/workflow/unit/mixins/execution.json +1998 -0
  232. package/dist/js/schema/workflow/unit/mixins/io.json +131 -0
  233. package/dist/js/schema/workflow/unit/mixins/map.json +60 -0
  234. package/dist/js/schema/workflow/unit/mixins/processing.json +27 -0
  235. package/dist/js/schema/workflow/unit/mixins/reduce.json +43 -0
  236. package/dist/js/schema/workflow/unit/mixins/subworkflow.json +11 -0
  237. package/dist/js/schema/workflow/unit/reduce.json +117 -160
  238. package/dist/js/schema/workflow/unit/subworkflow.json +91 -134
  239. package/dist/js/schema/workflow/unit.json +285 -2477
  240. package/dist/js/schema/workflow.json +3684 -4422
  241. package/dist/js/schemas.json +1 -1
  242. package/dist/js/scripts/compileTs.js +1 -1
  243. package/dist/js/scripts/setSchemaIds.js +2 -1
  244. package/dist/js/types.d.ts +27163 -15301
  245. package/dist/js/types.js +5 -5
  246. package/dist/js/utils/ajv.js +5 -4
  247. package/dist/js/utils/common.js +3 -2
  248. package/dist/js/utils/filesystem.js +3 -2
  249. package/example/material.json +7 -1
  250. package/example/model.json +2 -1
  251. package/example/software/application.json +1 -0
  252. package/example/software/executable.json +3 -4
  253. package/example/software/flavor.json +9 -2
  254. package/example/software/template.json +5 -8
  255. package/example/software_directory/modeling/espresso.json +2 -1
  256. package/example/software_directory/modeling/nwchem.json +4 -2
  257. package/example/software_directory/modeling/unit/execution.json +17 -2
  258. package/example/software_directory/modeling/vasp.json +2 -1
  259. package/example/software_directory/scripting/jupyter-lab.json +2 -1
  260. package/example/software_directory/scripting/python.json +2 -1
  261. package/example/software_directory/scripting/shell.json +2 -1
  262. package/example/software_directory/scripting/unit/execution.json +17 -2
  263. package/example/system/runtime_items.json +14 -0
  264. package/example/workflow/unit/assignment.json +5 -1
  265. package/example/workflow/unit/condition.json +5 -1
  266. package/example/workflow/unit/execution.json +7 -3
  267. package/example/workflow/unit/io/api.json +1 -0
  268. package/example/workflow/unit/io/db_collection.json +5 -0
  269. package/example/workflow/unit/io/db_ids.json +6 -0
  270. package/example/workflow/unit/io/object_storage.json +2 -1
  271. package/example/workflow/unit/io.json +9 -29
  272. package/example/workflow/unit/map.json +5 -1
  273. package/example/workflow/unit/reduce.json +5 -1
  274. package/example/workflow.json +6 -1
  275. package/package.json +2 -1
  276. package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +6 -1
  277. package/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +7 -1
  278. package/schema/context_providers_directory/by_application/qe_neb_context_provider.json +12 -6
  279. package/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +10 -1
  280. package/schema/context_providers_directory/by_application/vasp_context_provider.json +7 -1
  281. package/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +7 -1
  282. package/schema/context_providers_directory/collinear_magnetization_context_provider.json +18 -4
  283. package/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +7 -0
  284. package/schema/context_providers_directory/points_grid_data_provider.json +24 -7
  285. package/schema/context_providers_directory/points_path_data_provider.json +7 -3
  286. package/schema/context_providers_directory/points_path_data_provider_rendering.json +32 -0
  287. package/schema/job/base.json +4 -5
  288. package/schema/job/compute.json +1 -1
  289. package/schema/job/compute_property.json +15 -0
  290. package/schema/material/material_properties.json +65 -0
  291. package/schema/material/metadata/boundary_conditions.json +24 -0
  292. package/schema/material/metadata/bulk_properties.json +13 -0
  293. package/schema/material/metadata/slab_properties.json +41 -0
  294. package/schema/material/metadata.json +27 -0
  295. package/schema/material.json +5 -57
  296. package/schema/method.json +7 -1
  297. package/schema/model.json +0 -1
  298. package/schema/models_directory/legacy/any.json +20 -0
  299. package/schema/models_directory/legacy/dft.json +63 -12
  300. package/schema/models_directory/legacy/ml.json +10 -7
  301. package/schema/models_directory/legacy/unknown.json +10 -7
  302. package/schema/software/application.json +4 -35
  303. package/schema/software/application_properties.json +68 -0
  304. package/schema/software/executable.json +5 -23
  305. package/schema/software/executable_properties.json +24 -0
  306. package/schema/software/flavor.json +6 -28
  307. package/schema/software/flavor_properties.json +33 -0
  308. package/schema/software/template.json +2 -26
  309. package/schema/software/template_properties.json +44 -0
  310. package/schema/system/bankable.json +5 -1
  311. package/schema/system/creator.json +4 -1
  312. package/schema/system/creator_account.json +4 -1
  313. package/schema/system/in_set.json +4 -1
  314. package/schema/system/name.json +4 -1
  315. package/schema/system/owner.json +4 -1
  316. package/schema/system/runtime_item.json +17 -0
  317. package/schema/system/runtime_items.json +42 -0
  318. package/schema/workflow/base.json +17 -17
  319. package/schema/workflow/subworkflow/mixin.json +48 -0
  320. package/schema/workflow/subworkflow/unit.json +0 -6
  321. package/schema/workflow/subworkflow.json +4 -31
  322. package/schema/workflow/unit/assertion.json +2 -16
  323. package/schema/workflow/unit/assignment.json +2 -34
  324. package/schema/workflow/unit/base.json +6 -51
  325. package/schema/workflow/unit/condition.json +2 -38
  326. package/schema/workflow/unit/context/_base.json +20 -0
  327. package/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
  328. package/schema/workflow/unit/context/item/boundaryConditions.json +27 -0
  329. package/schema/workflow/unit/context/item/collinearMagnetization.json +27 -0
  330. package/schema/workflow/unit/context/item/cutoffs.json +20 -0
  331. package/schema/workflow/unit/context/item/dynamics.json +20 -0
  332. package/schema/workflow/unit/context/item/grid.json +31 -0
  333. package/schema/workflow/unit/context/item/hubbard_j.json +20 -0
  334. package/schema/workflow/unit/context/item/hubbard_legacy.json +20 -0
  335. package/schema/workflow/unit/context/item/hubbard_u.json +27 -0
  336. package/schema/workflow/unit/context/item/hubbard_v.json +20 -0
  337. package/schema/workflow/unit/context/item/input.json +47 -0
  338. package/schema/workflow/unit/context/item/mlSettings.json +20 -0
  339. package/schema/workflow/unit/context/item/mlTrainTestSplit.json +20 -0
  340. package/schema/workflow/unit/context/item/neb.json +20 -0
  341. package/schema/workflow/unit/context/item/nonCollinearMagnetization.json +27 -0
  342. package/schema/workflow/unit/context/item/path.json +33 -0
  343. package/schema/workflow/unit/context/item.json +55 -0
  344. package/schema/workflow/unit/execution.json +4 -25
  345. package/schema/workflow/unit/input/_input.json +1 -1
  346. package/schema/workflow/unit/input/_inputItem.json +9 -9
  347. package/schema/workflow/unit/input/_inputItemId.json +3 -1
  348. package/schema/workflow/unit/io/api.json +6 -2
  349. package/schema/workflow/unit/io/db_collection.json +24 -0
  350. package/schema/workflow/unit/io/db_ids.json +22 -0
  351. package/schema/workflow/unit/io/object_storage.json +6 -2
  352. package/schema/workflow/unit/io.json +2 -39
  353. package/schema/workflow/unit/map.json +2 -53
  354. package/schema/workflow/unit/mixins/assertion.json +23 -0
  355. package/schema/workflow/unit/mixins/assignment.json +42 -0
  356. package/schema/workflow/unit/mixins/base.json +50 -0
  357. package/schema/workflow/unit/mixins/condition.json +46 -0
  358. package/schema/workflow/unit/mixins/execution.json +49 -0
  359. package/schema/workflow/unit/mixins/io.json +46 -0
  360. package/schema/workflow/unit/mixins/map.json +61 -0
  361. package/schema/workflow/unit/{processing.json → mixins/processing.json} +3 -7
  362. package/schema/workflow/unit/mixins/reduce.json +44 -0
  363. package/schema/workflow/unit/mixins/subworkflow.json +12 -0
  364. package/schema/workflow/unit/reduce.json +2 -36
  365. package/schema/workflow/unit/subworkflow.json +4 -6
  366. package/schema/workflow/unit.json +1 -19
  367. package/schema/workflow.json +19 -15
  368. package/src/html/index.html +2 -1
  369. package/src/js/esse/JSONSchemasGenerator.ts +2 -1
  370. package/src/js/esse/JSONSchemasInterface.ts +1 -1
  371. package/src/js/esse/schemaUtils.ts +1 -1
  372. package/src/js/esse/server/utils.ts +82 -0
  373. package/src/js/esse/utils.ts +0 -74
  374. package/src/js/scripts/compileTs.ts +1 -1
  375. package/src/js/scripts/setSchemaIds.ts +1 -0
  376. package/src/js/utils/ajv.ts +1 -1
  377. package/dist/js/example/workflow/unit/io/db.json +0 -15
  378. package/dist/js/example/workflow/unit/processing.json +0 -13
  379. package/dist/js/schema/workflow/unit/io/db.json +0 -40
  380. package/dist/js/schema/workflow/unit/processing.json +0 -242
  381. package/example/workflow/unit/io/db.json +0 -15
  382. package/example/workflow/unit/processing.json +0 -13
  383. package/schema/workflow/unit/io/db.json +0 -40
package/dist/js/example/materials_category/defective_structures/two_dimensional/island/configuration.json CHANGED
@@ -129,7 +129,13 @@
129
129
  "schemaVersion": "0.2.0",
130
130
  "slug": "silicon-fcc",
131
131
  "unitCellFormula": "Si2",
132
- "updatedAt": "2016-04-04T17:58:42.867Z"
132
+ "updatedAt": "2016-04-04T17:58:42.867Z",
133
+ "metadata": {
134
+ "boundaryConditions": {
135
+ "type": "pbc",
136
+ "offset": 0
137
+ }
138
+ }
133
139
  },
134
140
  "miller_indices": [
135
141
  0,
@@ -272,7 +278,13 @@
272
278
  "schemaVersion": "0.2.0",
273
279
  "slug": "silicon-fcc",
274
280
  "unitCellFormula": "Si2",
275
- "updatedAt": "2016-04-04T17:58:42.867Z"
281
+ "updatedAt": "2016-04-04T17:58:42.867Z",
282
+ "metadata": {
283
+ "boundaryConditions": {
284
+ "type": "pbc",
285
+ "offset": 0
286
+ }
287
+ }
276
288
  }
277
289
  }
278
290
  ],
@@ -409,7 +421,13 @@
409
421
  "schemaVersion": "0.2.0",
410
422
  "slug": "silicon-fcc",
411
423
  "unitCellFormula": "Si2",
412
- "updatedAt": "2016-04-04T17:58:42.867Z"
424
+ "updatedAt": "2016-04-04T17:58:42.867Z",
425
+ "metadata": {
426
+ "boundaryConditions": {
427
+ "type": "pbc",
428
+ "offset": 0
429
+ }
430
+ }
413
431
  },
414
432
  "miller_indices": [
415
433
  0,
@@ -552,7 +570,13 @@
552
570
  "schemaVersion": "0.2.0",
553
571
  "slug": "silicon-fcc",
554
572
  "unitCellFormula": "Si2",
555
- "updatedAt": "2016-04-04T17:58:42.867Z"
573
+ "updatedAt": "2016-04-04T17:58:42.867Z",
574
+ "metadata": {
575
+ "boundaryConditions": {
576
+ "type": "pbc",
577
+ "offset": 0
578
+ }
579
+ }
556
580
  }
557
581
  }
558
582
  ],
@@ -685,7 +709,13 @@
685
709
  "schemaVersion": "0.2.0",
686
710
  "slug": "silicon-fcc",
687
711
  "unitCellFormula": "Si2",
688
- "updatedAt": "2016-04-04T17:58:42.867Z"
712
+ "updatedAt": "2016-04-04T17:58:42.867Z",
713
+ "metadata": {
714
+ "boundaryConditions": {
715
+ "type": "pbc",
716
+ "offset": 0
717
+ }
718
+ }
689
719
  },
690
720
  "coordinate_condition": {
691
721
  "shape": "box",
@@ -833,7 +863,13 @@
833
863
  "schemaVersion": "0.2.0",
834
864
  "slug": "silicon-fcc",
835
865
  "unitCellFormula": "Si2",
836
- "updatedAt": "2016-04-04T17:58:42.867Z"
866
+ "updatedAt": "2016-04-04T17:58:42.867Z",
867
+ "metadata": {
868
+ "boundaryConditions": {
869
+ "type": "pbc",
870
+ "offset": 0
871
+ }
872
+ }
837
873
  }
838
874
  }
839
875
  ],
package/dist/js/example/materials_category/defective_structures/two_dimensional/terrace/configuration.json CHANGED
@@ -129,7 +129,13 @@
129
129
  "schemaVersion": "0.2.0",
130
130
  "slug": "silicon-fcc",
131
131
  "unitCellFormula": "Si2",
132
- "updatedAt": "2016-04-04T17:58:42.867Z"
132
+ "updatedAt": "2016-04-04T17:58:42.867Z",
133
+ "metadata": {
134
+ "boundaryConditions": {
135
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136
+ "offset": 0
137
+ }
138
+ }
133
139
  },
134
140
  "miller_indices": [
135
141
  0,
@@ -272,7 +278,13 @@
272
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  "schemaVersion": "0.2.0",
273
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  "slug": "silicon-fcc",
274
280
  "unitCellFormula": "Si2",
275
- "updatedAt": "2016-04-04T17:58:42.867Z"
281
+ "updatedAt": "2016-04-04T17:58:42.867Z",
282
+ "metadata": {
283
+ "boundaryConditions": {
284
+ "type": "pbc",
285
+ "offset": 0
286
+ }
287
+ }
276
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  }
277
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  }
278
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  ],
@@ -409,7 +421,13 @@
409
421
  "schemaVersion": "0.2.0",
410
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  "slug": "silicon-fcc",
411
423
  "unitCellFormula": "Si2",
412
- "updatedAt": "2016-04-04T17:58:42.867Z"
424
+ "updatedAt": "2016-04-04T17:58:42.867Z",
425
+ "metadata": {
426
+ "boundaryConditions": {
427
+ "type": "pbc",
428
+ "offset": 0
429
+ }
430
+ }
413
431
  },
414
432
  "miller_indices": [
415
433
  0,
@@ -552,7 +570,13 @@
552
570
  "schemaVersion": "0.2.0",
553
571
  "slug": "silicon-fcc",
554
572
  "unitCellFormula": "Si2",
555
- "updatedAt": "2016-04-04T17:58:42.867Z"
573
+ "updatedAt": "2016-04-04T17:58:42.867Z",
574
+ "metadata": {
575
+ "boundaryConditions": {
576
+ "type": "pbc",
577
+ "offset": 0
578
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579
+ }
556
580
  }
557
581
  }
558
582
  ],
@@ -685,7 +709,13 @@
685
709
  "schemaVersion": "0.2.0",
686
710
  "slug": "silicon-fcc",
687
711
  "unitCellFormula": "Si2",
688
- "updatedAt": "2016-04-04T17:58:42.867Z"
712
+ "updatedAt": "2016-04-04T17:58:42.867Z",
713
+ "metadata": {
714
+ "boundaryConditions": {
715
+ "type": "pbc",
716
+ "offset": 0
717
+ }
718
+ }
689
719
  },
690
720
  "coordinate_condition": {
691
721
  "shape": "box",
@@ -833,7 +863,13 @@
833
863
  "schemaVersion": "0.2.0",
834
864
  "slug": "silicon-fcc",
835
865
  "unitCellFormula": "Si2",
836
- "updatedAt": "2016-04-04T17:58:42.867Z"
866
+ "updatedAt": "2016-04-04T17:58:42.867Z",
867
+ "metadata": {
868
+ "boundaryConditions": {
869
+ "type": "pbc",
870
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837
873
  }
838
874
  }
839
875
  ],
package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json CHANGED
@@ -126,7 +126,13 @@
126
126
  "schemaVersion": "0.2.0",
127
127
  "slug": "silicon-fcc",
128
128
  "unitCellFormula": "Si2",
129
- "updatedAt": "2016-04-04T17:58:42.867Z"
129
+ "updatedAt": "2016-04-04T17:58:42.867Z",
130
+ "metadata": {
131
+ "boundaryConditions": {
132
+ "type": "pbc",
133
+ "offset": 0
134
+ }
135
+ }
130
136
  },
131
137
  {
132
138
  "crystal": {
@@ -255,7 +261,13 @@
255
261
  "schemaVersion": "0.2.0",
256
262
  "slug": "silicon-fcc",
257
263
  "unitCellFormula": "Si2",
258
- "updatedAt": "2016-04-04T17:58:42.867Z"
264
+ "updatedAt": "2016-04-04T17:58:42.867Z",
265
+ "metadata": {
266
+ "boundaryConditions": {
267
+ "type": "pbc",
268
+ "offset": 0
269
+ }
270
+ }
259
271
  },
260
272
  "coordinate": [
261
273
  0.25,
package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json CHANGED
@@ -126,7 +126,13 @@
126
126
  "schemaVersion": "0.2.0",
127
127
  "slug": "silicon-fcc",
128
128
  "unitCellFormula": "Si2",
129
- "updatedAt": "2016-04-04T17:58:42.867Z"
129
+ "updatedAt": "2016-04-04T17:58:42.867Z",
130
+ "metadata": {
131
+ "boundaryConditions": {
132
+ "type": "pbc",
133
+ "offset": 0
134
+ }
135
+ }
130
136
  },
131
137
  {
132
138
  "crystal": {
@@ -255,7 +261,13 @@
255
261
  "schemaVersion": "0.2.0",
256
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  "slug": "silicon-fcc",
257
263
  "unitCellFormula": "Si2",
258
- "updatedAt": "2016-04-04T17:58:42.867Z"
264
+ "updatedAt": "2016-04-04T17:58:42.867Z",
265
+ "metadata": {
266
+ "boundaryConditions": {
267
+ "type": "pbc",
268
+ "offset": 0
269
+ }
270
+ }
259
271
  },
260
272
  "coordinate": [
261
273
  0.5,
package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json CHANGED
@@ -126,7 +126,13 @@
126
126
  "schemaVersion": "0.2.0",
127
127
  "slug": "silicon-fcc",
128
128
  "unitCellFormula": "Si2",
129
- "updatedAt": "2016-04-04T17:58:42.867Z"
129
+ "updatedAt": "2016-04-04T17:58:42.867Z",
130
+ "metadata": {
131
+ "boundaryConditions": {
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+ "type": "pbc",
133
+ "offset": 0
134
+ }
135
+ }
130
136
  },
131
137
  {
132
138
  "crystal": {
@@ -255,7 +261,13 @@
255
261
  "schemaVersion": "0.2.0",
256
262
  "slug": "silicon-fcc",
257
263
  "unitCellFormula": "Si2",
258
- "updatedAt": "2016-04-04T17:58:42.867Z"
264
+ "updatedAt": "2016-04-04T17:58:42.867Z",
265
+ "metadata": {
266
+ "boundaryConditions": {
267
+ "type": "pbc",
268
+ "offset": 0
269
+ }
270
+ }
259
271
  },
260
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  "coordinate": [
261
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  0.25,
package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json CHANGED
@@ -126,7 +126,13 @@
126
126
  "schemaVersion": "0.2.0",
127
127
  "slug": "silicon-fcc",
128
128
  "unitCellFormula": "Si2",
129
- "updatedAt": "2016-04-04T17:58:42.867Z"
129
+ "updatedAt": "2016-04-04T17:58:42.867Z",
130
+ "metadata": {
131
+ "boundaryConditions": {
132
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133
+ "offset": 0
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135
+ }
130
136
  },
131
137
  {
132
138
  "chemical_element": "Vac"
package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanoribbon.json CHANGED
@@ -129,7 +129,13 @@
129
129
  "schemaVersion": "0.2.0",
130
130
  "slug": "silicon-fcc",
131
131
  "unitCellFormula": "Si2",
132
- "updatedAt": "2016-04-04T17:58:42.867Z"
132
+ "updatedAt": "2016-04-04T17:58:42.867Z",
133
+ "metadata": {
134
+ "boundaryConditions": {
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136
+ "offset": 0
137
+ }
138
+ }
133
139
  },
134
140
  "miller_indices_2d": [
135
141
  1,
@@ -276,7 +282,13 @@
276
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  "schemaVersion": "0.2.0",
277
283
  "slug": "silicon-fcc",
278
284
  "unitCellFormula": "Si2",
279
- "updatedAt": "2016-04-04T17:58:42.867Z"
285
+ "updatedAt": "2016-04-04T17:58:42.867Z",
286
+ "metadata": {
287
+ "boundaryConditions": {
288
+ "type": "pbc",
289
+ "offset": 0
290
+ }
291
+ }
280
292
  }
281
293
  }
282
294
  ],
@@ -411,7 +423,13 @@
411
423
  "schemaVersion": "0.2.0",
412
424
  "slug": "silicon-fcc",
413
425
  "unitCellFormula": "Si2",
414
- "updatedAt": "2016-04-04T17:58:42.867Z"
426
+ "updatedAt": "2016-04-04T17:58:42.867Z",
427
+ "metadata": {
428
+ "boundaryConditions": {
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+ "type": "pbc",
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432
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415
433
  }
416
434
  }
417
435
  ],
package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanotape.json CHANGED
@@ -127,7 +127,13 @@
127
127
  "schemaVersion": "0.2.0",
128
128
  "slug": "silicon-fcc",
129
129
  "unitCellFormula": "Si2",
130
- "updatedAt": "2016-04-04T17:58:42.867Z"
130
+ "updatedAt": "2016-04-04T17:58:42.867Z",
131
+ "metadata": {
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+ "boundaryConditions": {
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134
+ "offset": 0
135
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136
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131
137
  },
132
138
  "miller_indices_2d": [
133
139
  1,
@@ -274,7 +280,13 @@
274
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  "schemaVersion": "0.2.0",
275
281
  "slug": "silicon-fcc",
276
282
  "unitCellFormula": "Si2",
277
- "updatedAt": "2016-04-04T17:58:42.867Z"
283
+ "updatedAt": "2016-04-04T17:58:42.867Z",
284
+ "metadata": {
285
+ "boundaryConditions": {
286
+ "type": "pbc",
287
+ "offset": 0
288
+ }
289
+ }
278
290
  }
279
291
  }
280
292
  ],
package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json CHANGED
@@ -127,7 +127,13 @@
127
127
  "schemaVersion": "0.2.0",
128
128
  "slug": "silicon-fcc",
129
129
  "unitCellFormula": "Si2",
130
- "updatedAt": "2016-04-04T17:58:42.867Z"
130
+ "updatedAt": "2016-04-04T17:58:42.867Z",
131
+ "metadata": {
132
+ "boundaryConditions": {
133
+ "type": "pbc",
134
+ "offset": 0
135
+ }
136
+ }
131
137
  },
132
138
  "miller_indices": [
133
139
  0,
@@ -270,7 +276,13 @@
270
276
  "schemaVersion": "0.2.0",
271
277
  "slug": "silicon-fcc",
272
278
  "unitCellFormula": "Si2",
273
- "updatedAt": "2016-04-04T17:58:42.867Z"
279
+ "updatedAt": "2016-04-04T17:58:42.867Z",
280
+ "metadata": {
281
+ "boundaryConditions": {
282
+ "type": "pbc",
283
+ "offset": 0
284
+ }
285
+ }
274
286
  }
275
287
  }
276
288
  ],
package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json CHANGED
@@ -127,7 +127,13 @@
127
127
  "schemaVersion": "0.2.0",
128
128
  "slug": "silicon-fcc",
129
129
  "unitCellFormula": "Si2",
130
- "updatedAt": "2016-04-04T17:58:42.867Z"
130
+ "updatedAt": "2016-04-04T17:58:42.867Z",
131
+ "metadata": {
132
+ "boundaryConditions": {
133
+ "type": "pbc",
134
+ "offset": 0
135
+ }
136
+ }
131
137
  },
132
138
  "miller_indices": [
133
139
  0,
@@ -270,7 +276,13 @@
270
276
  "schemaVersion": "0.2.0",
271
277
  "slug": "silicon-fcc",
272
278
  "unitCellFormula": "Si2",
273
- "updatedAt": "2016-04-04T17:58:42.867Z"
279
+ "updatedAt": "2016-04-04T17:58:42.867Z",
280
+ "metadata": {
281
+ "boundaryConditions": {
282
+ "type": "pbc",
283
+ "offset": 0
284
+ }
285
+ }
274
286
  }
275
287
  }
276
288
  ],
package/dist/js/example/materials_category/processed_structures/two_dimensional/passivation/configuration.json CHANGED
@@ -126,7 +126,13 @@
126
126
  "schemaVersion": "0.2.0",
127
127
  "slug": "silicon-fcc",
128
128
  "unitCellFormula": "Si2",
129
- "updatedAt": "2016-04-04T17:58:42.867Z"
129
+ "updatedAt": "2016-04-04T17:58:42.867Z",
130
+ "metadata": {
131
+ "boundaryConditions": {
132
+ "type": "pbc",
133
+ "offset": 0
134
+ }
135
+ }
130
136
  },
131
137
  {
132
138
  "crystal": {
@@ -255,7 +261,13 @@
255
261
  "schemaVersion": "0.2.0",
256
262
  "slug": "silicon-fcc",
257
263
  "unitCellFormula": "Si2",
258
- "updatedAt": "2016-04-04T17:58:42.867Z"
264
+ "updatedAt": "2016-04-04T17:58:42.867Z",
265
+ "metadata": {
266
+ "boundaryConditions": {
267
+ "type": "pbc",
268
+ "offset": 0
269
+ }
270
+ }
259
271
  },
260
272
  "coordinate": [
261
273
  0.5,
@@ -393,7 +405,13 @@
393
405
  "schemaVersion": "0.2.0",
394
406
  "slug": "silicon-fcc",
395
407
  "unitCellFormula": "Si2",
396
- "updatedAt": "2016-04-04T17:58:42.867Z"
408
+ "updatedAt": "2016-04-04T17:58:42.867Z",
409
+ "metadata": {
410
+ "boundaryConditions": {
411
+ "type": "pbc",
412
+ "offset": 0
413
+ }
414
+ }
397
415
  },
398
416
  "coordinate": [
399
417
  0.3,
@@ -531,7 +549,13 @@
531
549
  "schemaVersion": "0.2.0",
532
550
  "slug": "silicon-fcc",
533
551
  "unitCellFormula": "Si2",
534
- "updatedAt": "2016-04-04T17:58:42.867Z"
552
+ "updatedAt": "2016-04-04T17:58:42.867Z",
553
+ "metadata": {
554
+ "boundaryConditions": {
555
+ "type": "pbc",
556
+ "offset": 0
557
+ }
558
+ }
535
559
  },
536
560
  "coordinate": [
537
561
  0.7,
package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json CHANGED
@@ -125,7 +125,13 @@
125
125
  "schemaVersion": "0.2.0",
126
126
  "slug": "silicon-fcc",
127
127
  "unitCellFormula": "Si2",
128
- "updatedAt": "2016-04-04T17:58:42.867Z"
128
+ "updatedAt": "2016-04-04T17:58:42.867Z",
129
+ "metadata": {
130
+ "boundaryConditions": {
131
+ "type": "pbc",
132
+ "offset": 0
133
+ }
134
+ }
129
135
  },
130
136
  "coordinate": [
131
137
  0.25,
package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json CHANGED
@@ -125,7 +125,13 @@
125
125
  "schemaVersion": "0.2.0",
126
126
  "slug": "silicon-fcc",
127
127
  "unitCellFormula": "Si2",
128
- "updatedAt": "2016-04-04T17:58:42.867Z"
128
+ "updatedAt": "2016-04-04T17:58:42.867Z",
129
+ "metadata": {
130
+ "boundaryConditions": {
131
+ "type": "pbc",
132
+ "offset": 0
133
+ }
134
+ }
129
135
  },
130
136
  "coordinate": [
131
137
  0.25,
package/dist/js/example/materials_category_components/entities/core/three_dimensional/crystal.json CHANGED
@@ -124,5 +124,11 @@
124
124
  "schemaVersion": "0.2.0",
125
125
  "slug": "silicon-fcc",
126
126
  "unitCellFormula": "Si2",
127
- "updatedAt": "2016-04-04T17:58:42.867Z"
127
+ "updatedAt": "2016-04-04T17:58:42.867Z",
128
+ "metadata": {
129
+ "boundaryConditions": {
130
+ "type": "pbc",
131
+ "offset": 0
132
+ }
133
+ }
128
134
  }
package/dist/js/example/materials_category_components/entities/core/two_dimensional/vacuum.json CHANGED
@@ -127,6 +127,12 @@
127
127
  "schemaVersion": "0.2.0",
128
128
  "slug": "silicon-fcc",
129
129
  "unitCellFormula": "Si2",
130
- "updatedAt": "2016-04-04T17:58:42.867Z"
130
+ "updatedAt": "2016-04-04T17:58:42.867Z",
131
+ "metadata": {
132
+ "boundaryConditions": {
133
+ "type": "pbc",
134
+ "offset": 0
135
+ }
136
+ }
131
137
  }
132
138
  }
package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json CHANGED
@@ -125,7 +125,13 @@
125
125
  "schemaVersion": "0.2.0",
126
126
  "slug": "silicon-fcc",
127
127
  "unitCellFormula": "Si2",
128
- "updatedAt": "2016-04-04T17:58:42.867Z"
128
+ "updatedAt": "2016-04-04T17:58:42.867Z",
129
+ "metadata": {
130
+ "boundaryConditions": {
131
+ "type": "pbc",
132
+ "offset": 0
133
+ }
134
+ }
129
135
  },
130
136
  "miller_indices_2d": [
131
137
  1,
package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json CHANGED
@@ -125,7 +125,13 @@
125
125
  "schemaVersion": "0.2.0",
126
126
  "slug": "silicon-fcc",
127
127
  "unitCellFormula": "Si2",
128
- "updatedAt": "2016-04-04T17:58:42.867Z"
128
+ "updatedAt": "2016-04-04T17:58:42.867Z",
129
+ "metadata": {
130
+ "boundaryConditions": {
131
+ "type": "pbc",
132
+ "offset": 0
133
+ }
134
+ }
129
135
  },
130
136
  "miller_indices_2d": [
131
137
  1,
package/dist/js/example/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json CHANGED
@@ -129,7 +129,13 @@
129
129
  "schemaVersion": "0.2.0",
130
130
  "slug": "silicon-fcc",
131
131
  "unitCellFormula": "Si2",
132
- "updatedAt": "2016-04-04T17:58:42.867Z"
132
+ "updatedAt": "2016-04-04T17:58:42.867Z",
133
+ "metadata": {
134
+ "boundaryConditions": {
135
+ "type": "pbc",
136
+ "offset": 0
137
+ }
138
+ }
133
139
  },
134
140
  "miller_indices": [
135
141
  0,
@@ -272,7 +278,13 @@
272
278
  "schemaVersion": "0.2.0",
273
279
  "slug": "silicon-fcc",
274
280
  "unitCellFormula": "Si2",
275
- "updatedAt": "2016-04-04T17:58:42.867Z"
281
+ "updatedAt": "2016-04-04T17:58:42.867Z",
282
+ "metadata": {
283
+ "boundaryConditions": {
284
+ "type": "pbc",
285
+ "offset": 0
286
+ }
287
+ }
276
288
  }
277
289
  }
278
290
  ],
@@ -407,7 +419,13 @@
407
419
  "schemaVersion": "0.2.0",
408
420
  "slug": "silicon-fcc",
409
421
  "unitCellFormula": "Si2",
410
- "updatedAt": "2016-04-04T17:58:42.867Z"
422
+ "updatedAt": "2016-04-04T17:58:42.867Z",
423
+ "metadata": {
424
+ "boundaryConditions": {
425
+ "type": "pbc",
426
+ "offset": 0
427
+ }
428
+ }
411
429
  }
412
430
  },
413
431
  {
@@ -539,7 +557,13 @@
539
557
  "schemaVersion": "0.2.0",
540
558
  "slug": "silicon-fcc",
541
559
  "unitCellFormula": "Si2",
542
- "updatedAt": "2016-04-04T17:58:42.867Z"
560
+ "updatedAt": "2016-04-04T17:58:42.867Z",
561
+ "metadata": {
562
+ "boundaryConditions": {
563
+ "type": "pbc",
564
+ "offset": 0
565
+ }
566
+ }
543
567
  }
544
568
  }
545
569
  ],
package/dist/js/example/materials_category_components/operations/core/combinations/merge.json CHANGED
@@ -126,7 +126,13 @@
126
126
  "schemaVersion": "0.2.0",
127
127
  "slug": "silicon-fcc",
128
128
  "unitCellFormula": "Si2",
129
- "updatedAt": "2016-04-04T17:58:42.867Z"
129
+ "updatedAt": "2016-04-04T17:58:42.867Z",
130
+ "metadata": {
131
+ "boundaryConditions": {
132
+ "type": "pbc",
133
+ "offset": 0
134
+ }
135
+ }
130
136
  },
131
137
  {
132
138
  "direction": "z",
@@ -257,7 +263,13 @@
257
263
  "schemaVersion": "0.2.0",
258
264
  "slug": "silicon-fcc",
259
265
  "unitCellFormula": "Si2",
260
- "updatedAt": "2016-04-04T17:58:42.867Z"
266
+ "updatedAt": "2016-04-04T17:58:42.867Z",
267
+ "metadata": {
268
+ "boundaryConditions": {
269
+ "type": "pbc",
270
+ "offset": 0
271
+ }
272
+ }
261
273
  }
262
274
  }
263
275
  ],