@mat3ra/esse 2026.5.18-3 → 2026.5.28-0

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 (388) 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 +3721 -4646
  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 +300 -0
  155. package/dist/js/schema/models_directory/legacy/dft.json +142 -92
  156. package/dist/js/schema/models_directory/legacy/dft_gga.json +61 -0
  157. package/dist/js/schema/models_directory/legacy/dft_hybrid.json +60 -0
  158. package/dist/js/schema/models_directory/legacy/dft_lda.json +61 -0
  159. package/dist/js/schema/models_directory/legacy/ml.json +10 -9
  160. package/dist/js/schema/models_directory/legacy/unknown.json +10 -9
  161. package/dist/js/schema/models_directory/mgga.json +1 -0
  162. package/dist/js/schema/models_directory/re.json +1 -0
  163. package/dist/js/schema/project.json +3 -0
  164. package/dist/js/schema/properties_directory/non_scalar/workflow.json +3482 -4409
  165. package/dist/js/schema/property/holder.json +3480 -4407
  166. package/dist/js/schema/software/application.json +53 -24
  167. package/dist/js/schema/software/application_properties.json +68 -0
  168. package/dist/js/schema/software/application_with_build_config.json +52 -23
  169. package/dist/js/schema/software/executable.json +67 -108
  170. package/dist/js/schema/software/executable_properties.json +24 -0
  171. package/dist/js/schema/software/flavor.json +90 -128
  172. package/dist/js/schema/software/flavor_properties.json +50 -0
  173. package/dist/js/schema/software/template.json +30 -35
  174. package/dist/js/schema/software/template_properties.json +44 -0
  175. package/dist/js/schema/software_directory/modeling/deepmd.json +48 -19
  176. package/dist/js/schema/software_directory/modeling/lammps.json +47 -18
  177. package/dist/js/schema/software_directory/modeling/nwchem.json +48 -19
  178. package/dist/js/schema/software_directory/modeling/unit/execution.json +2019 -455
  179. package/dist/js/schema/software_directory/modeling/vasp.json +48 -19
  180. package/dist/js/schema/software_directory/scripting/jupyter_lab.json +48 -19
  181. package/dist/js/schema/software_directory/scripting/python.json +48 -19
  182. package/dist/js/schema/software_directory/scripting/shell.json +48 -19
  183. package/dist/js/schema/software_directory/scripting/unit/execution.json +2019 -455
  184. package/dist/js/schema/system/bankable.json +4 -0
  185. package/dist/js/schema/system/creator.json +2 -1
  186. package/dist/js/schema/system/creator_account.json +3 -0
  187. package/dist/js/schema/system/in_set.json +3 -0
  188. package/dist/js/schema/system/name.json +3 -0
  189. package/dist/js/schema/system/owner.json +2 -1
  190. package/dist/js/schema/system/path_entity.json +3 -0
  191. package/dist/js/schema/system/runtime_item.json +17 -0
  192. package/dist/js/schema/system/runtime_items.json +94 -0
  193. package/dist/js/schema/workflow/base.json +4403 -39
  194. package/dist/js/schema/workflow/base_flow.json +1 -1
  195. package/dist/js/schema/workflow/subworkflow/mixin.json +3731 -0
  196. package/dist/js/schema/workflow/subworkflow/unit.json +2365 -1560
  197. package/dist/js/schema/workflow/subworkflow.json +2946 -1849
  198. package/dist/js/schema/workflow/unit/assertion.json +96 -140
  199. package/dist/js/schema/workflow/unit/assignment.json +129 -173
  200. package/dist/js/schema/workflow/unit/base.json +90 -133
  201. package/dist/js/schema/workflow/unit/condition.json +132 -175
  202. package/dist/js/schema/workflow/unit/context/_base.json +20 -0
  203. package/dist/js/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
  204. package/dist/js/schema/workflow/unit/context/item/boundaryConditions.json +63 -0
  205. package/dist/js/schema/workflow/unit/context/item/collinearMagnetization.json +82 -0
  206. package/dist/js/schema/workflow/unit/context/item/cutoffs.json +38 -0
  207. package/dist/js/schema/workflow/unit/context/item/dynamics.json +48 -0
  208. package/dist/js/schema/workflow/unit/context/item/grid.json +100 -0
  209. package/dist/js/schema/workflow/unit/context/item/hubbard_j.json +59 -0
  210. package/dist/js/schema/workflow/unit/context/item/hubbard_legacy.json +49 -0
  211. package/dist/js/schema/workflow/unit/context/item/hubbard_u.json +57 -0
  212. package/dist/js/schema/workflow/unit/context/item/hubbard_v.json +64 -0
  213. package/dist/js/schema/workflow/unit/context/item/input.json +712 -0
  214. package/dist/js/schema/workflow/unit/context/item/mlSettings.json +43 -0
  215. package/dist/js/schema/workflow/unit/context/item/mlTrainTestSplit.json +37 -0
  216. package/dist/js/schema/workflow/unit/context/item/neb.json +35 -0
  217. package/dist/js/schema/workflow/unit/context/item/nonCollinearMagnetization.json +150 -0
  218. package/dist/js/schema/workflow/unit/context/item/path.json +62 -0
  219. package/dist/js/schema/workflow/unit/context/item.json +1594 -0
  220. package/dist/js/schema/workflow/unit/execution.json +1928 -423
  221. package/dist/js/schema/workflow/unit/input/_input.json +74 -12
  222. package/dist/js/schema/workflow/unit/input/_inputItem.json +70 -10
  223. package/dist/js/schema/workflow/unit/input/_inputItemId.json +3 -1
  224. package/dist/js/schema/workflow/unit/io/api.json +5 -1
  225. package/dist/js/schema/workflow/unit/io/db_collection.json +24 -0
  226. package/dist/js/schema/workflow/unit/io/db_ids.json +22 -0
  227. package/dist/js/schema/workflow/unit/io/object_storage.json +5 -1
  228. package/dist/js/schema/workflow/unit/io.json +182 -253
  229. package/dist/js/schema/workflow/unit/map.json +134 -177
  230. package/dist/js/schema/workflow/unit/mixins/assertion.json +23 -0
  231. package/dist/js/schema/workflow/unit/mixins/assignment.json +57 -0
  232. package/dist/js/schema/workflow/unit/mixins/base.json +50 -0
  233. package/dist/js/schema/workflow/unit/mixins/condition.json +61 -0
  234. package/dist/js/schema/workflow/unit/mixins/execution.json +1998 -0
  235. package/dist/js/schema/workflow/unit/mixins/io.json +131 -0
  236. package/dist/js/schema/workflow/unit/mixins/map.json +60 -0
  237. package/dist/js/schema/workflow/unit/mixins/processing.json +27 -0
  238. package/dist/js/schema/workflow/unit/mixins/reduce.json +43 -0
  239. package/dist/js/schema/workflow/unit/mixins/subworkflow.json +11 -0
  240. package/dist/js/schema/workflow/unit/reduce.json +117 -160
  241. package/dist/js/schema/workflow/unit/subworkflow.json +91 -134
  242. package/dist/js/schema/workflow/unit.json +285 -2477
  243. package/dist/js/schema/workflow.json +3498 -4424
  244. package/dist/js/schemas.json +1 -1
  245. package/dist/js/scripts/compileTs.js +1 -1
  246. package/dist/js/scripts/setSchemaIds.js +2 -1
  247. package/dist/js/types.d.ts +27166 -15318
  248. package/dist/js/types.js +5 -5
  249. package/dist/js/utils/ajv.js +5 -4
  250. package/dist/js/utils/common.js +3 -2
  251. package/dist/js/utils/filesystem.js +3 -2
  252. package/example/material.json +7 -1
  253. package/example/model.json +2 -1
  254. package/example/software/application.json +1 -0
  255. package/example/software/executable.json +3 -4
  256. package/example/software/flavor.json +9 -2
  257. package/example/software/template.json +5 -8
  258. package/example/software_directory/modeling/espresso.json +2 -1
  259. package/example/software_directory/modeling/nwchem.json +4 -2
  260. package/example/software_directory/modeling/unit/execution.json +17 -2
  261. package/example/software_directory/modeling/vasp.json +2 -1
  262. package/example/software_directory/scripting/jupyter-lab.json +2 -1
  263. package/example/software_directory/scripting/python.json +2 -1
  264. package/example/software_directory/scripting/shell.json +2 -1
  265. package/example/software_directory/scripting/unit/execution.json +17 -2
  266. package/example/system/runtime_items.json +14 -0
  267. package/example/workflow/unit/assignment.json +5 -1
  268. package/example/workflow/unit/condition.json +5 -1
  269. package/example/workflow/unit/execution.json +7 -3
  270. package/example/workflow/unit/io/api.json +1 -0
  271. package/example/workflow/unit/io/db_collection.json +5 -0
  272. package/example/workflow/unit/io/db_ids.json +6 -0
  273. package/example/workflow/unit/io/object_storage.json +2 -1
  274. package/example/workflow/unit/io.json +9 -29
  275. package/example/workflow/unit/map.json +5 -1
  276. package/example/workflow/unit/reduce.json +5 -1
  277. package/example/workflow.json +6 -1
  278. package/package.json +2 -1
  279. package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +6 -1
  280. package/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +7 -1
  281. package/schema/context_providers_directory/by_application/qe_neb_context_provider.json +12 -6
  282. package/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +10 -1
  283. package/schema/context_providers_directory/by_application/vasp_context_provider.json +7 -1
  284. package/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +7 -1
  285. package/schema/context_providers_directory/collinear_magnetization_context_provider.json +18 -4
  286. package/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +7 -0
  287. package/schema/context_providers_directory/points_grid_data_provider.json +24 -7
  288. package/schema/context_providers_directory/points_path_data_provider.json +7 -3
  289. package/schema/context_providers_directory/points_path_data_provider_rendering.json +32 -0
  290. package/schema/job/base.json +4 -5
  291. package/schema/job/compute.json +1 -1
  292. package/schema/job/compute_property.json +15 -0
  293. package/schema/material/material_properties.json +65 -0
  294. package/schema/material/metadata/boundary_conditions.json +24 -0
  295. package/schema/material/metadata/bulk_properties.json +13 -0
  296. package/schema/material/metadata/slab_properties.json +41 -0
  297. package/schema/material/metadata.json +27 -0
  298. package/schema/material.json +5 -57
  299. package/schema/method.json +7 -1
  300. package/schema/model.json +0 -1
  301. package/schema/models_directory/legacy/any.json +26 -0
  302. package/schema/models_directory/legacy/dft.json +9 -63
  303. package/schema/models_directory/legacy/dft_gga.json +31 -0
  304. package/schema/models_directory/legacy/dft_hybrid.json +30 -0
  305. package/schema/models_directory/legacy/dft_lda.json +31 -0
  306. package/schema/models_directory/legacy/ml.json +10 -7
  307. package/schema/models_directory/legacy/unknown.json +10 -7
  308. package/schema/software/application.json +4 -35
  309. package/schema/software/application_properties.json +68 -0
  310. package/schema/software/executable.json +5 -23
  311. package/schema/software/executable_properties.json +24 -0
  312. package/schema/software/flavor.json +6 -28
  313. package/schema/software/flavor_properties.json +33 -0
  314. package/schema/software/template.json +2 -26
  315. package/schema/software/template_properties.json +44 -0
  316. package/schema/system/bankable.json +5 -1
  317. package/schema/system/creator.json +4 -1
  318. package/schema/system/creator_account.json +4 -1
  319. package/schema/system/in_set.json +4 -1
  320. package/schema/system/name.json +4 -1
  321. package/schema/system/owner.json +4 -1
  322. package/schema/system/runtime_item.json +17 -0
  323. package/schema/system/runtime_items.json +42 -0
  324. package/schema/workflow/base.json +17 -17
  325. package/schema/workflow/subworkflow/mixin.json +48 -0
  326. package/schema/workflow/subworkflow/unit.json +0 -6
  327. package/schema/workflow/subworkflow.json +4 -31
  328. package/schema/workflow/unit/assertion.json +2 -16
  329. package/schema/workflow/unit/assignment.json +2 -34
  330. package/schema/workflow/unit/base.json +6 -51
  331. package/schema/workflow/unit/condition.json +2 -38
  332. package/schema/workflow/unit/context/_base.json +20 -0
  333. package/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
  334. package/schema/workflow/unit/context/item/boundaryConditions.json +27 -0
  335. package/schema/workflow/unit/context/item/collinearMagnetization.json +27 -0
  336. package/schema/workflow/unit/context/item/cutoffs.json +20 -0
  337. package/schema/workflow/unit/context/item/dynamics.json +20 -0
  338. package/schema/workflow/unit/context/item/grid.json +31 -0
  339. package/schema/workflow/unit/context/item/hubbard_j.json +20 -0
  340. package/schema/workflow/unit/context/item/hubbard_legacy.json +20 -0
  341. package/schema/workflow/unit/context/item/hubbard_u.json +27 -0
  342. package/schema/workflow/unit/context/item/hubbard_v.json +20 -0
  343. package/schema/workflow/unit/context/item/input.json +47 -0
  344. package/schema/workflow/unit/context/item/mlSettings.json +20 -0
  345. package/schema/workflow/unit/context/item/mlTrainTestSplit.json +20 -0
  346. package/schema/workflow/unit/context/item/neb.json +20 -0
  347. package/schema/workflow/unit/context/item/nonCollinearMagnetization.json +27 -0
  348. package/schema/workflow/unit/context/item/path.json +33 -0
  349. package/schema/workflow/unit/context/item.json +55 -0
  350. package/schema/workflow/unit/execution.json +4 -25
  351. package/schema/workflow/unit/input/_input.json +1 -1
  352. package/schema/workflow/unit/input/_inputItem.json +9 -9
  353. package/schema/workflow/unit/input/_inputItemId.json +3 -1
  354. package/schema/workflow/unit/io/api.json +6 -2
  355. package/schema/workflow/unit/io/db_collection.json +24 -0
  356. package/schema/workflow/unit/io/db_ids.json +22 -0
  357. package/schema/workflow/unit/io/object_storage.json +6 -2
  358. package/schema/workflow/unit/io.json +2 -39
  359. package/schema/workflow/unit/map.json +2 -53
  360. package/schema/workflow/unit/mixins/assertion.json +23 -0
  361. package/schema/workflow/unit/mixins/assignment.json +42 -0
  362. package/schema/workflow/unit/mixins/base.json +50 -0
  363. package/schema/workflow/unit/mixins/condition.json +46 -0
  364. package/schema/workflow/unit/mixins/execution.json +49 -0
  365. package/schema/workflow/unit/mixins/io.json +46 -0
  366. package/schema/workflow/unit/mixins/map.json +61 -0
  367. package/schema/workflow/unit/{processing.json → mixins/processing.json} +3 -7
  368. package/schema/workflow/unit/mixins/reduce.json +44 -0
  369. package/schema/workflow/unit/mixins/subworkflow.json +12 -0
  370. package/schema/workflow/unit/reduce.json +2 -36
  371. package/schema/workflow/unit/subworkflow.json +4 -6
  372. package/schema/workflow/unit.json +1 -19
  373. package/schema/workflow.json +19 -15
  374. package/src/js/esse/JSONSchemasGenerator.ts +2 -1
  375. package/src/js/esse/JSONSchemasInterface.ts +1 -1
  376. package/src/js/esse/schemaUtils.ts +1 -1
  377. package/src/js/esse/server/utils.ts +82 -0
  378. package/src/js/esse/utils.ts +0 -74
  379. package/src/js/scripts/compileTs.ts +1 -1
  380. package/src/js/scripts/setSchemaIds.ts +1 -0
  381. package/src/js/utils/ajv.ts +1 -1
  382. package/dist/js/example/workflow/unit/io/db.json +0 -15
  383. package/dist/js/example/workflow/unit/processing.json +0 -13
  384. package/dist/js/schema/workflow/unit/io/db.json +0 -40
  385. package/dist/js/schema/workflow/unit/processing.json +0 -242
  386. package/example/workflow/unit/io/db.json +0 -15
  387. package/example/workflow/unit/processing.json +0 -13
  388. package/schema/workflow/unit/io/db.json +0 -40
@@ -5,66 +5,19 @@
5
5
  "type": "object",
6
6
  "required": [
7
7
  "flowchartId",
8
+ "monitors",
8
9
  "name",
10
+ "postProcessors",
11
+ "preProcessors",
12
+ "results",
9
13
  "statement",
10
14
  "type"
11
15
  ],
12
- "additionalProperties": true,
13
16
  "properties": {
14
- "type": {
15
- "const": "assertion",
16
- "description": "type of the unit",
17
- "type": "string"
18
- },
19
- "statement": {
20
- "type": "string",
21
- "description": "The statement to be evaluated"
22
- },
23
- "errorMessage": {
24
- "type": "string",
25
- "description": "The error message to be displayed if the assertion fails"
26
- },
27
17
  "_id": {
28
- "type": "string",
29
- "description": "entity identity"
30
- },
31
- "isDraft": {
32
- "type": "boolean"
33
- },
34
- "name": {
35
- "description": "name of the unit. e.g. pw_scf",
36
- "type": "string"
37
- },
38
- "status": {
39
- "description": "Status of the unit.",
40
- "type": "string",
41
- "enum": [
42
- "idle",
43
- "active",
44
- "warning",
45
- "error",
46
- "finished"
47
- ]
48
- },
49
- "head": {
50
- "description": "Whether this unit is the first one to be executed.",
51
- "type": "boolean"
52
- },
53
- "flowchartId": {
54
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
18
+ "description": "entity identity",
55
19
  "type": "string"
56
20
  },
57
- "next": {
58
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
59
- "type": "string"
60
- },
61
- "enableRender": {
62
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
63
- "type": "boolean"
64
- },
65
- "context": {
66
- "type": "object"
67
- },
68
21
  "slug": {
69
22
  "description": "entity slug",
70
23
  "type": "string"
@@ -77,6 +30,10 @@
77
30
  "type": "string",
78
31
  "default": "2022.8.16"
79
32
  },
33
+ "name": {
34
+ "description": "entity name",
35
+ "type": "string"
36
+ },
80
37
  "isDefault": {
81
38
  "description": "Identifies that entity is defaultable",
82
39
  "type": "boolean",
@@ -87,30 +44,19 @@
87
44
  "type": "array",
88
45
  "items": {
89
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  "$schema": "http://json-schema.org/draft-07/schema#",
90
- "title": "runtime item schema",
91
- "oneOf": [
92
- {
93
- "$schema": "http://json-schema.org/draft-07/schema#",
94
- "title": "name result schema",
95
- "type": "object",
96
- "properties": {
97
- "name": {
98
- "description": "The name of this item. e.g. scf_accuracy",
99
- "type": "string"
100
- }
101
- },
102
- "additionalProperties": true,
103
- "required": [
104
- "name"
105
- ]
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- },
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- {
108
- "$schema": "http://json-schema.org/draft-07/schema#",
109
- "title": "RuntimeItemString",
110
- "description": "name of runtime item in shortened notation",
47
+ "title": "runtime item name object schema",
48
+ "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
49
+ "type": "object",
50
+ "required": [
51
+ "name"
52
+ ],
53
+ "additionalProperties": true,
54
+ "properties": {
55
+ "name": {
56
+ "description": "The name of this item. e.g. scf_accuracy",
111
57
  "type": "string"
112
58
  }
113
- ]
59
+ }
114
60
  }
115
61
  },
116
62
  "postProcessors": {
@@ -118,30 +64,19 @@
118
64
  "type": "array",
119
65
  "items": {
120
66
  "$schema": "http://json-schema.org/draft-07/schema#",
121
- "title": "runtime item schema",
122
- "oneOf": [
123
- {
124
- "$schema": "http://json-schema.org/draft-07/schema#",
125
- "title": "name result schema",
126
- "type": "object",
127
- "properties": {
128
- "name": {
129
- "description": "The name of this item. e.g. scf_accuracy",
130
- "type": "string"
131
- }
132
- },
133
- "additionalProperties": true,
134
- "required": [
135
- "name"
136
- ]
137
- },
138
- {
139
- "$schema": "http://json-schema.org/draft-07/schema#",
140
- "title": "RuntimeItemString",
141
- "description": "name of runtime item in shortened notation",
67
+ "title": "runtime item name object schema",
68
+ "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.",
69
+ "type": "object",
70
+ "required": [
71
+ "name"
72
+ ],
73
+ "additionalProperties": true,
74
+ "properties": {
75
+ "name": {
76
+ "description": "The name of this item. e.g. scf_accuracy",
142
77
  "type": "string"
143
78
  }
144
- ]
79
+ }
145
80
  }
146
81
  },
147
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  "monitors": {
@@ -149,30 +84,19 @@
149
84
  "type": "array",
150
85
  "items": {
151
86
  "$schema": "http://json-schema.org/draft-07/schema#",
152
- "title": "runtime item schema",
153
- "oneOf": [
154
- {
155
- "$schema": "http://json-schema.org/draft-07/schema#",
156
- "title": "name result schema",
157
- "type": "object",
158
- "properties": {
159
- "name": {
160
- "description": "The name of this item. e.g. scf_accuracy",
161
- "type": "string"
162
- }
163
- },
164
- "additionalProperties": true,
165
- "required": [
166
- "name"
167
- ]
168
- },
169
- {
170
- "$schema": "http://json-schema.org/draft-07/schema#",
171
- "title": "RuntimeItemString",
172
- "description": "name of runtime item in shortened notation",
87
+ "title": "runtime item name object schema",
88
+ "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
89
+ "type": "object",
90
+ "required": [
91
+ "name"
92
+ ],
93
+ "additionalProperties": true,
94
+ "properties": {
95
+ "name": {
96
+ "description": "The name of this item. e.g. scf_accuracy",
173
97
  "type": "string"
174
98
  }
175
- ]
99
+ }
176
100
  }
177
101
  },
178
102
  "results": {
@@ -180,30 +104,19 @@
180
104
  "type": "array",
181
105
  "items": {
182
106
  "$schema": "http://json-schema.org/draft-07/schema#",
183
- "title": "runtime item schema",
184
- "oneOf": [
185
- {
186
- "$schema": "http://json-schema.org/draft-07/schema#",
187
- "title": "name result schema",
188
- "type": "object",
189
- "properties": {
190
- "name": {
191
- "description": "The name of this item. e.g. scf_accuracy",
192
- "type": "string"
193
- }
194
- },
195
- "additionalProperties": true,
196
- "required": [
197
- "name"
198
- ]
199
- },
200
- {
201
- "$schema": "http://json-schema.org/draft-07/schema#",
202
- "title": "RuntimeItemString",
203
- "description": "name of runtime item in shortened notation",
107
+ "title": "runtime item name object schema",
108
+ "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.",
109
+ "type": "object",
110
+ "required": [
111
+ "name"
112
+ ],
113
+ "additionalProperties": true,
114
+ "properties": {
115
+ "name": {
116
+ "description": "The name of this item. e.g. scf_accuracy",
204
117
  "type": "string"
205
118
  }
206
- ]
119
+ }
207
120
  }
208
121
  },
209
122
  "tags": {
@@ -213,6 +126,17 @@
213
126
  "type": "string"
214
127
  }
215
128
  },
129
+ "status": {
130
+ "type": "string",
131
+ "description": "Status of the unit.",
132
+ "enum": [
133
+ "idle",
134
+ "active",
135
+ "warning",
136
+ "error",
137
+ "finished"
138
+ ]
139
+ },
216
140
  "statusTrack": {
217
141
  "type": "array",
218
142
  "items": {
@@ -233,6 +157,38 @@
233
157
  }
234
158
  }
235
159
  }
160
+ },
161
+ "isDraft": {
162
+ "type": "boolean"
163
+ },
164
+ "type": {
165
+ "description": "type of the unit",
166
+ "type": "string",
167
+ "const": "assertion"
168
+ },
169
+ "head": {
170
+ "description": "Whether this unit is the first one to be executed.",
171
+ "type": "boolean"
172
+ },
173
+ "flowchartId": {
174
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
175
+ "type": "string"
176
+ },
177
+ "next": {
178
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
179
+ "type": "string"
180
+ },
181
+ "enableRender": {
182
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
183
+ "type": "boolean"
184
+ },
185
+ "statement": {
186
+ "type": "string",
187
+ "description": "The statement to be evaluated"
188
+ },
189
+ "errorMessage": {
190
+ "type": "string",
191
+ "description": "The error message to be displayed if the assertion fails"
236
192
  }
237
193
  }
238
194
  }