@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
@@ -6,17 +6,184 @@
6
6
  "required": [
7
7
  "flowchartId",
8
8
  "input",
9
+ "monitors",
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+ "name",
11
+ "postProcessors",
12
+ "preProcessors",
13
+ "results",
9
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  "source",
10
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  "subtype",
11
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  "type"
12
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  ],
13
- "additionalProperties": true,
14
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  "properties": {
19
+ "_id": {
20
+ "description": "entity identity",
21
+ "type": "string"
22
+ },
23
+ "slug": {
24
+ "description": "entity slug",
25
+ "type": "string"
26
+ },
27
+ "systemName": {
28
+ "type": "string"
29
+ },
30
+ "schemaVersion": {
31
+ "description": "entity's schema version. Used to distinct between different schemas.",
32
+ "type": "string",
33
+ "default": "2022.8.16"
34
+ },
35
+ "name": {
36
+ "description": "entity name",
37
+ "type": "string"
38
+ },
39
+ "isDefault": {
40
+ "description": "Identifies that entity is defaultable",
41
+ "type": "boolean",
42
+ "default": false
43
+ },
44
+ "preProcessors": {
45
+ "description": "names of the pre-processors for this calculation",
46
+ "type": "array",
47
+ "items": {
48
+ "$schema": "http://json-schema.org/draft-07/schema#",
49
+ "title": "runtime item name object schema",
50
+ "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
51
+ "type": "object",
52
+ "required": [
53
+ "name"
54
+ ],
55
+ "additionalProperties": true,
56
+ "properties": {
57
+ "name": {
58
+ "description": "The name of this item. e.g. scf_accuracy",
59
+ "type": "string"
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+ }
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+ }
62
+ }
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+ },
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+ "postProcessors": {
65
+ "description": "names of the post-processors for this calculation",
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+ "type": "array",
67
+ "items": {
68
+ "$schema": "http://json-schema.org/draft-07/schema#",
69
+ "title": "runtime item name object schema",
70
+ "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
71
+ "type": "object",
72
+ "required": [
73
+ "name"
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+ ],
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+ "additionalProperties": true,
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+ "properties": {
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+ "name": {
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+ "description": "The name of this item. e.g. scf_accuracy",
79
+ "type": "string"
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+ }
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+ }
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+ }
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+ },
84
+ "monitors": {
85
+ "description": "names of the monitors for this calculation",
86
+ "type": "array",
87
+ "items": {
88
+ "$schema": "http://json-schema.org/draft-07/schema#",
89
+ "title": "runtime item name object schema",
90
+ "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
91
+ "type": "object",
92
+ "required": [
93
+ "name"
94
+ ],
95
+ "additionalProperties": true,
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+ "properties": {
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+ "name": {
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+ "description": "The name of this item. e.g. scf_accuracy",
99
+ "type": "string"
100
+ }
101
+ }
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+ }
103
+ },
104
+ "results": {
105
+ "description": "names of the results for this calculation",
106
+ "type": "array",
107
+ "items": {
108
+ "$schema": "http://json-schema.org/draft-07/schema#",
109
+ "title": "runtime item name object schema",
110
+ "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
111
+ "type": "object",
112
+ "required": [
113
+ "name"
114
+ ],
115
+ "additionalProperties": true,
116
+ "properties": {
117
+ "name": {
118
+ "description": "The name of this item. e.g. scf_accuracy",
119
+ "type": "string"
120
+ }
121
+ }
122
+ }
123
+ },
124
+ "tags": {
125
+ "description": "entity tags",
126
+ "type": "array",
127
+ "items": {
128
+ "type": "string"
129
+ }
130
+ },
131
+ "status": {
132
+ "type": "string",
133
+ "description": "Status of the unit.",
134
+ "enum": [
135
+ "idle",
136
+ "active",
137
+ "warning",
138
+ "error",
139
+ "finished"
140
+ ]
141
+ },
142
+ "statusTrack": {
143
+ "type": "array",
144
+ "items": {
145
+ "type": "object",
146
+ "required": [
147
+ "trackedAt",
148
+ "status"
149
+ ],
150
+ "properties": {
151
+ "trackedAt": {
152
+ "type": "number"
153
+ },
154
+ "status": {
155
+ "type": "string"
156
+ },
157
+ "repetition": {
158
+ "type": "number"
159
+ }
160
+ }
161
+ }
162
+ },
163
+ "isDraft": {
164
+ "type": "boolean"
165
+ },
15
166
  "type": {
16
- "const": "io",
17
167
  "description": "type of the unit",
168
+ "type": "string",
169
+ "const": "io"
170
+ },
171
+ "head": {
172
+ "description": "Whether this unit is the first one to be executed.",
173
+ "type": "boolean"
174
+ },
175
+ "flowchartId": {
176
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
18
177
  "type": "string"
19
178
  },
179
+ "next": {
180
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
181
+ "type": "string"
182
+ },
183
+ "enableRender": {
184
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
185
+ "type": "boolean"
186
+ },
20
187
  "subtype": {
21
188
  "enum": [
22
189
  "input",
@@ -27,19 +194,23 @@
27
194
  "source": {
28
195
  "enum": [
29
196
  "api",
30
- "db",
31
197
  "object_storage"
32
198
  ]
33
199
  },
34
200
  "input": {
35
201
  "type": "array",
36
202
  "items": {
203
+ "type": "object",
37
204
  "oneOf": [
38
205
  {
39
206
  "$schema": "http://json-schema.org/draft-07/schema#",
40
207
  "title": "data IO rest API input schema",
41
208
  "type": "object",
42
209
  "properties": {
210
+ "type": {
211
+ "type": "string",
212
+ "const": "api"
213
+ },
43
214
  "endpoint": {
44
215
  "description": "rest API endpoint",
45
216
  "type": "string"
@@ -54,48 +225,9 @@
54
225
  }
55
226
  },
56
227
  "required": [
228
+ "type",
57
229
  "endpoint",
58
230
  "endpoint_options"
59
- ],
60
- "additionalProperties": true
61
- },
62
- {
63
- "$schema": "http://json-schema.org/draft-07/schema#",
64
- "title": "data IO database input/output schema",
65
- "type": "object",
66
- "oneOf": [
67
- {
68
- "properties": {
69
- "ids": {
70
- "description": "IDs of item to retrieve from db",
71
- "type": "array",
72
- "items": {
73
- "type": "string"
74
- }
75
- }
76
- },
77
- "required": [
78
- "ids"
79
- ],
80
- "additionalProperties": true
81
- },
82
- {
83
- "properties": {
84
- "collection": {
85
- "description": "db collection name",
86
- "type": "string"
87
- },
88
- "draft": {
89
- "description": "whether the result should be saved as draft",
90
- "type": "boolean"
91
- }
92
- },
93
- "required": [
94
- "collection",
95
- "draft"
96
- ],
97
- "additionalProperties": true
98
- }
99
231
  ]
100
232
  },
101
233
  {
@@ -103,10 +235,14 @@
103
235
  "title": "object_storage io schema",
104
236
  "type": "object",
105
237
  "required": [
238
+ "type",
106
239
  "objectData"
107
240
  ],
108
- "additionalProperties": true,
109
241
  "properties": {
242
+ "type": {
243
+ "type": "string",
244
+ "const": "object_storage"
245
+ },
110
246
  "objectData": {
111
247
  "$schema": "http://json-schema.org/draft-07/schema#",
112
248
  "title": "Object Storage Container Data",
@@ -157,216 +293,9 @@
157
293
  }
158
294
  }
159
295
  }
160
- ]
161
- }
162
- },
163
- "_id": {
164
- "type": "string",
165
- "description": "entity identity"
166
- },
167
- "isDraft": {
168
- "type": "boolean"
169
- },
170
- "name": {
171
- "description": "name of the unit. e.g. pw_scf",
172
- "type": "string"
173
- },
174
- "status": {
175
- "description": "Status of the unit.",
176
- "type": "string",
177
- "enum": [
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- "idle",
179
- "active",
180
- "warning",
181
- "error",
182
- "finished"
183
- ]
184
- },
185
- "head": {
186
- "description": "Whether this unit is the first one to be executed.",
187
- "type": "boolean"
188
- },
189
- "flowchartId": {
190
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
191
- "type": "string"
192
- },
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- "next": {
194
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
195
- "type": "string"
196
- },
197
- "enableRender": {
198
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
199
- "type": "boolean"
200
- },
201
- "context": {
202
- "type": "object"
203
- },
204
- "slug": {
205
- "description": "entity slug",
206
- "type": "string"
207
- },
208
- "systemName": {
209
- "type": "string"
210
- },
211
- "schemaVersion": {
212
- "description": "entity's schema version. Used to distinct between different schemas.",
213
- "type": "string",
214
- "default": "2022.8.16"
215
- },
216
- "isDefault": {
217
- "description": "Identifies that entity is defaultable",
218
- "type": "boolean",
219
- "default": false
220
- },
221
- "preProcessors": {
222
- "description": "names of the pre-processors for this calculation",
223
- "type": "array",
224
- "items": {
225
- "$schema": "http://json-schema.org/draft-07/schema#",
226
- "title": "runtime item schema",
227
- "oneOf": [
228
- {
229
- "$schema": "http://json-schema.org/draft-07/schema#",
230
- "title": "name result schema",
231
- "type": "object",
232
- "properties": {
233
- "name": {
234
- "description": "The name of this item. e.g. scf_accuracy",
235
- "type": "string"
236
- }
237
- },
238
- "additionalProperties": true,
239
- "required": [
240
- "name"
241
- ]
242
- },
243
- {
244
- "$schema": "http://json-schema.org/draft-07/schema#",
245
- "title": "RuntimeItemString",
246
- "description": "name of runtime item in shortened notation",
247
- "type": "string"
248
- }
249
- ]
250
- }
251
- },
252
- "postProcessors": {
253
- "description": "names of the post-processors for this calculation",
254
- "type": "array",
255
- "items": {
256
- "$schema": "http://json-schema.org/draft-07/schema#",
257
- "title": "runtime item schema",
258
- "oneOf": [
259
- {
260
- "$schema": "http://json-schema.org/draft-07/schema#",
261
- "title": "name result schema",
262
- "type": "object",
263
- "properties": {
264
- "name": {
265
- "description": "The name of this item. e.g. scf_accuracy",
266
- "type": "string"
267
- }
268
- },
269
- "additionalProperties": true,
270
- "required": [
271
- "name"
272
- ]
273
- },
274
- {
275
- "$schema": "http://json-schema.org/draft-07/schema#",
276
- "title": "RuntimeItemString",
277
- "description": "name of runtime item in shortened notation",
278
- "type": "string"
279
- }
280
- ]
281
- }
282
- },
283
- "monitors": {
284
- "description": "names of the monitors for this calculation",
285
- "type": "array",
286
- "items": {
287
- "$schema": "http://json-schema.org/draft-07/schema#",
288
- "title": "runtime item schema",
289
- "oneOf": [
290
- {
291
- "$schema": "http://json-schema.org/draft-07/schema#",
292
- "title": "name result schema",
293
- "type": "object",
294
- "properties": {
295
- "name": {
296
- "description": "The name of this item. e.g. scf_accuracy",
297
- "type": "string"
298
- }
299
- },
300
- "additionalProperties": true,
301
- "required": [
302
- "name"
303
- ]
304
- },
305
- {
306
- "$schema": "http://json-schema.org/draft-07/schema#",
307
- "title": "RuntimeItemString",
308
- "description": "name of runtime item in shortened notation",
309
- "type": "string"
310
- }
311
- ]
312
- }
313
- },
314
- "results": {
315
- "description": "names of the results for this calculation",
316
- "type": "array",
317
- "items": {
318
- "$schema": "http://json-schema.org/draft-07/schema#",
319
- "title": "runtime item schema",
320
- "oneOf": [
321
- {
322
- "$schema": "http://json-schema.org/draft-07/schema#",
323
- "title": "name result schema",
324
- "type": "object",
325
- "properties": {
326
- "name": {
327
- "description": "The name of this item. e.g. scf_accuracy",
328
- "type": "string"
329
- }
330
- },
331
- "additionalProperties": true,
332
- "required": [
333
- "name"
334
- ]
335
- },
336
- {
337
- "$schema": "http://json-schema.org/draft-07/schema#",
338
- "title": "RuntimeItemString",
339
- "description": "name of runtime item in shortened notation",
340
- "type": "string"
341
- }
342
- ]
343
- }
344
- },
345
- "tags": {
346
- "description": "entity tags",
347
- "type": "array",
348
- "items": {
349
- "type": "string"
350
- }
351
- },
352
- "statusTrack": {
353
- "type": "array",
354
- "items": {
355
- "type": "object",
356
- "required": [
357
- "trackedAt",
358
- "status"
359
296
  ],
360
- "properties": {
361
- "trackedAt": {
362
- "type": "number"
363
- },
364
- "status": {
365
- "type": "string"
366
- },
367
- "repetition": {
368
- "type": "number"
369
- }
297
+ "discriminator": {
298
+ "propertyName": "type"
370
299
  }
371
300
  }
372
301
  }