@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/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json CHANGED
@@ -372,9 +372,36 @@
372
372
  "type": "object",
373
373
  "required": [
374
374
  "basis",
375
- "lattice"
375
+ "lattice",
376
+ "metadata",
377
+ "name"
376
378
  ],
377
379
  "properties": {
380
+ "_id": {
381
+ "description": "entity identity",
382
+ "type": "string"
383
+ },
384
+ "slug": {
385
+ "description": "entity slug",
386
+ "type": "string"
387
+ },
388
+ "systemName": {
389
+ "type": "string"
390
+ },
391
+ "schemaVersion": {
392
+ "description": "entity's schema version. Used to distinct between different schemas.",
393
+ "type": "string",
394
+ "default": "2022.8.16"
395
+ },
396
+ "name": {
397
+ "description": "entity name",
398
+ "type": "string"
399
+ },
400
+ "isDefault": {
401
+ "description": "Identifies that entity is defaultable",
402
+ "type": "boolean",
403
+ "default": false
404
+ },
378
405
  "formula": {
379
406
  "description": "reduced chemical formula",
380
407
  "type": "string"
@@ -1098,33 +1125,95 @@
1098
1125
  }
1099
1126
  }
1100
1127
  },
1101
- "_id": {
1102
- "description": "entity identity",
1103
- "type": "string"
1104
- },
1105
- "slug": {
1106
- "description": "entity slug",
1107
- "type": "string"
1108
- },
1109
- "systemName": {
1110
- "type": "string"
1111
- },
1112
- "schemaVersion": {
1113
- "description": "entity's schema version. Used to distinct between different schemas.",
1114
- "type": "string",
1115
- "default": "2022.8.16"
1116
- },
1117
- "name": {
1118
- "description": "entity name",
1119
- "type": "string"
1120
- },
1121
- "isDefault": {
1122
- "description": "Identifies that entity is defaultable",
1123
- "type": "boolean",
1124
- "default": false
1125
- },
1126
1128
  "metadata": {
1127
- "type": "object"
1129
+ "type": "object",
1130
+ "default": {},
1131
+ "anyOf": [
1132
+ {
1133
+ "$schema": "http://json-schema.org/draft-07/schema#",
1134
+ "title": "material metadata boundary conditions",
1135
+ "type": "object",
1136
+ "properties": {
1137
+ "boundaryConditions": {
1138
+ "type": "object",
1139
+ "required": [
1140
+ "type",
1141
+ "offset"
1142
+ ],
1143
+ "properties": {
1144
+ "type": {
1145
+ "type": "string",
1146
+ "enum": [
1147
+ "pbc",
1148
+ "bc1",
1149
+ "bc2",
1150
+ "bc3"
1151
+ ],
1152
+ "default": "pbc",
1153
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
1154
+ },
1155
+ "offset": {
1156
+ "type": "number"
1157
+ }
1158
+ }
1159
+ }
1160
+ },
1161
+ "additionalProperties": true
1162
+ },
1163
+ {
1164
+ "$schema": "http://json-schema.org/draft-07/schema#",
1165
+ "title": "material metadata slab properties",
1166
+ "type": "object",
1167
+ "properties": {
1168
+ "isSlab": {
1169
+ "description": "Whether the material was created as a surface slab",
1170
+ "type": "boolean"
1171
+ },
1172
+ "h": {
1173
+ "description": "Miller index h used to generate the slab",
1174
+ "type": "number"
1175
+ },
1176
+ "k": {
1177
+ "description": "Miller index k used to generate the slab",
1178
+ "type": "number"
1179
+ },
1180
+ "l": {
1181
+ "description": "Miller index l used to generate the slab",
1182
+ "type": "number"
1183
+ },
1184
+ "thickness": {
1185
+ "description": "Slab thickness in number of layers",
1186
+ "type": "number"
1187
+ },
1188
+ "vacuumRatio": {
1189
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
1190
+ "type": "number"
1191
+ },
1192
+ "vx": {
1193
+ "description": "Termination vector component along a",
1194
+ "type": "number"
1195
+ },
1196
+ "vy": {
1197
+ "description": "Termination vector component along b",
1198
+ "type": "number"
1199
+ }
1200
+ },
1201
+ "additionalProperties": true
1202
+ },
1203
+ {
1204
+ "$schema": "http://json-schema.org/draft-07/schema#",
1205
+ "title": "material metadata bulk properties",
1206
+ "type": "object",
1207
+ "properties": {
1208
+ "bulkId": {
1209
+ "description": "Source bulk material id used to generate the slab",
1210
+ "type": "string"
1211
+ }
1212
+ },
1213
+ "additionalProperties": true
1214
+ }
1215
+ ],
1216
+ "additionalProperties": true
1128
1217
  }
1129
1218
  }
1130
1219
  },
@@ -1170,9 +1259,36 @@
1170
1259
  "type": "object",
1171
1260
  "required": [
1172
1261
  "basis",
1173
- "lattice"
1262
+ "lattice",
1263
+ "metadata",
1264
+ "name"
1174
1265
  ],
1175
1266
  "properties": {
1267
+ "_id": {
1268
+ "description": "entity identity",
1269
+ "type": "string"
1270
+ },
1271
+ "slug": {
1272
+ "description": "entity slug",
1273
+ "type": "string"
1274
+ },
1275
+ "systemName": {
1276
+ "type": "string"
1277
+ },
1278
+ "schemaVersion": {
1279
+ "description": "entity's schema version. Used to distinct between different schemas.",
1280
+ "type": "string",
1281
+ "default": "2022.8.16"
1282
+ },
1283
+ "name": {
1284
+ "description": "entity name",
1285
+ "type": "string"
1286
+ },
1287
+ "isDefault": {
1288
+ "description": "Identifies that entity is defaultable",
1289
+ "type": "boolean",
1290
+ "default": false
1291
+ },
1176
1292
  "formula": {
1177
1293
  "description": "reduced chemical formula",
1178
1294
  "type": "string"
@@ -1896,33 +2012,95 @@
1896
2012
  }
1897
2013
  }
1898
2014
  },
1899
- "_id": {
1900
- "description": "entity identity",
1901
- "type": "string"
1902
- },
1903
- "slug": {
1904
- "description": "entity slug",
1905
- "type": "string"
1906
- },
1907
- "systemName": {
1908
- "type": "string"
1909
- },
1910
- "schemaVersion": {
1911
- "description": "entity's schema version. Used to distinct between different schemas.",
1912
- "type": "string",
1913
- "default": "2022.8.16"
1914
- },
1915
- "name": {
1916
- "description": "entity name",
1917
- "type": "string"
1918
- },
1919
- "isDefault": {
1920
- "description": "Identifies that entity is defaultable",
1921
- "type": "boolean",
1922
- "default": false
1923
- },
1924
2015
  "metadata": {
1925
- "type": "object"
2016
+ "type": "object",
2017
+ "default": {},
2018
+ "anyOf": [
2019
+ {
2020
+ "$schema": "http://json-schema.org/draft-07/schema#",
2021
+ "title": "material metadata boundary conditions",
2022
+ "type": "object",
2023
+ "properties": {
2024
+ "boundaryConditions": {
2025
+ "type": "object",
2026
+ "required": [
2027
+ "type",
2028
+ "offset"
2029
+ ],
2030
+ "properties": {
2031
+ "type": {
2032
+ "type": "string",
2033
+ "enum": [
2034
+ "pbc",
2035
+ "bc1",
2036
+ "bc2",
2037
+ "bc3"
2038
+ ],
2039
+ "default": "pbc",
2040
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
2041
+ },
2042
+ "offset": {
2043
+ "type": "number"
2044
+ }
2045
+ }
2046
+ }
2047
+ },
2048
+ "additionalProperties": true
2049
+ },
2050
+ {
2051
+ "$schema": "http://json-schema.org/draft-07/schema#",
2052
+ "title": "material metadata slab properties",
2053
+ "type": "object",
2054
+ "properties": {
2055
+ "isSlab": {
2056
+ "description": "Whether the material was created as a surface slab",
2057
+ "type": "boolean"
2058
+ },
2059
+ "h": {
2060
+ "description": "Miller index h used to generate the slab",
2061
+ "type": "number"
2062
+ },
2063
+ "k": {
2064
+ "description": "Miller index k used to generate the slab",
2065
+ "type": "number"
2066
+ },
2067
+ "l": {
2068
+ "description": "Miller index l used to generate the slab",
2069
+ "type": "number"
2070
+ },
2071
+ "thickness": {
2072
+ "description": "Slab thickness in number of layers",
2073
+ "type": "number"
2074
+ },
2075
+ "vacuumRatio": {
2076
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
2077
+ "type": "number"
2078
+ },
2079
+ "vx": {
2080
+ "description": "Termination vector component along a",
2081
+ "type": "number"
2082
+ },
2083
+ "vy": {
2084
+ "description": "Termination vector component along b",
2085
+ "type": "number"
2086
+ }
2087
+ },
2088
+ "additionalProperties": true
2089
+ },
2090
+ {
2091
+ "$schema": "http://json-schema.org/draft-07/schema#",
2092
+ "title": "material metadata bulk properties",
2093
+ "type": "object",
2094
+ "properties": {
2095
+ "bulkId": {
2096
+ "description": "Source bulk material id used to generate the slab",
2097
+ "type": "string"
2098
+ }
2099
+ },
2100
+ "additionalProperties": true
2101
+ }
2102
+ ],
2103
+ "additionalProperties": true
1926
2104
  }
1927
2105
  }
1928
2106
  }
@@ -2003,9 +2181,36 @@
2003
2181
  "type": "object",
2004
2182
  "required": [
2005
2183
  "basis",
2006
- "lattice"
2184
+ "lattice",
2185
+ "metadata",
2186
+ "name"
2007
2187
  ],
2008
2188
  "properties": {
2189
+ "_id": {
2190
+ "description": "entity identity",
2191
+ "type": "string"
2192
+ },
2193
+ "slug": {
2194
+ "description": "entity slug",
2195
+ "type": "string"
2196
+ },
2197
+ "systemName": {
2198
+ "type": "string"
2199
+ },
2200
+ "schemaVersion": {
2201
+ "description": "entity's schema version. Used to distinct between different schemas.",
2202
+ "type": "string",
2203
+ "default": "2022.8.16"
2204
+ },
2205
+ "name": {
2206
+ "description": "entity name",
2207
+ "type": "string"
2208
+ },
2209
+ "isDefault": {
2210
+ "description": "Identifies that entity is defaultable",
2211
+ "type": "boolean",
2212
+ "default": false
2213
+ },
2009
2214
  "formula": {
2010
2215
  "description": "reduced chemical formula",
2011
2216
  "type": "string"
@@ -2729,33 +2934,95 @@
2729
2934
  }
2730
2935
  }
2731
2936
  },
2732
- "_id": {
2733
- "description": "entity identity",
2734
- "type": "string"
2735
- },
2736
- "slug": {
2737
- "description": "entity slug",
2738
- "type": "string"
2739
- },
2740
- "systemName": {
2741
- "type": "string"
2742
- },
2743
- "schemaVersion": {
2744
- "description": "entity's schema version. Used to distinct between different schemas.",
2745
- "type": "string",
2746
- "default": "2022.8.16"
2747
- },
2748
- "name": {
2749
- "description": "entity name",
2750
- "type": "string"
2751
- },
2752
- "isDefault": {
2753
- "description": "Identifies that entity is defaultable",
2754
- "type": "boolean",
2755
- "default": false
2756
- },
2757
2937
  "metadata": {
2758
- "type": "object"
2938
+ "type": "object",
2939
+ "default": {},
2940
+ "anyOf": [
2941
+ {
2942
+ "$schema": "http://json-schema.org/draft-07/schema#",
2943
+ "title": "material metadata boundary conditions",
2944
+ "type": "object",
2945
+ "properties": {
2946
+ "boundaryConditions": {
2947
+ "type": "object",
2948
+ "required": [
2949
+ "type",
2950
+ "offset"
2951
+ ],
2952
+ "properties": {
2953
+ "type": {
2954
+ "type": "string",
2955
+ "enum": [
2956
+ "pbc",
2957
+ "bc1",
2958
+ "bc2",
2959
+ "bc3"
2960
+ ],
2961
+ "default": "pbc",
2962
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
2963
+ },
2964
+ "offset": {
2965
+ "type": "number"
2966
+ }
2967
+ }
2968
+ }
2969
+ },
2970
+ "additionalProperties": true
2971
+ },
2972
+ {
2973
+ "$schema": "http://json-schema.org/draft-07/schema#",
2974
+ "title": "material metadata slab properties",
2975
+ "type": "object",
2976
+ "properties": {
2977
+ "isSlab": {
2978
+ "description": "Whether the material was created as a surface slab",
2979
+ "type": "boolean"
2980
+ },
2981
+ "h": {
2982
+ "description": "Miller index h used to generate the slab",
2983
+ "type": "number"
2984
+ },
2985
+ "k": {
2986
+ "description": "Miller index k used to generate the slab",
2987
+ "type": "number"
2988
+ },
2989
+ "l": {
2990
+ "description": "Miller index l used to generate the slab",
2991
+ "type": "number"
2992
+ },
2993
+ "thickness": {
2994
+ "description": "Slab thickness in number of layers",
2995
+ "type": "number"
2996
+ },
2997
+ "vacuumRatio": {
2998
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
2999
+ "type": "number"
3000
+ },
3001
+ "vx": {
3002
+ "description": "Termination vector component along a",
3003
+ "type": "number"
3004
+ },
3005
+ "vy": {
3006
+ "description": "Termination vector component along b",
3007
+ "type": "number"
3008
+ }
3009
+ },
3010
+ "additionalProperties": true
3011
+ },
3012
+ {
3013
+ "$schema": "http://json-schema.org/draft-07/schema#",
3014
+ "title": "material metadata bulk properties",
3015
+ "type": "object",
3016
+ "properties": {
3017
+ "bulkId": {
3018
+ "description": "Source bulk material id used to generate the slab",
3019
+ "type": "string"
3020
+ }
3021
+ },
3022
+ "additionalProperties": true
3023
+ }
3024
+ ],
3025
+ "additionalProperties": true
2759
3026
  }
2760
3027
  }
2761
3028
  }