@mat3ra/wode 2026.4.9-0 → 2026.5.29-0

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 (361) hide show
  1. package/.babelrc +1 -1
  2. package/dist/js/Subworkflow.d.ts +714 -0
  3. package/dist/js/Subworkflow.js +397 -0
  4. package/dist/js/Workflow.d.ts +82 -0
  5. package/dist/js/Workflow.js +286 -0
  6. package/dist/js/WorkflowDesignerMaterial.d.ts +21 -0
  7. package/dist/js/WorkflowDesignerMaterial.js +26 -0
  8. package/dist/js/context/mixins/ApplicationContextMixin.d.ts +10 -0
  9. package/dist/js/context/mixins/ApplicationContextMixin.js +10 -17
  10. package/dist/js/context/mixins/MaterialContextMixin.d.ts +18 -0
  11. package/dist/js/context/mixins/MaterialContextMixin.js +14 -38
  12. package/dist/js/context/mixins/MaterialsContextMixin.d.ts +10 -0
  13. package/dist/js/context/mixins/MaterialsContextMixin.js +11 -17
  14. package/dist/js/context/mixins/MaterialsSetContextMixin.d.ts +14 -0
  15. package/dist/js/context/mixins/MaterialsSetContextMixin.js +21 -23
  16. package/dist/js/context/providers/BoundaryConditionsFormDataManager.d.ts +30 -0
  17. package/dist/js/context/providers/BoundaryConditionsFormDataManager.js +62 -0
  18. package/dist/js/context/providers/CollinearMagnetizationDataManager.d.ts +42 -0
  19. package/dist/js/context/providers/CollinearMagnetizationDataManager.js +101 -0
  20. package/dist/js/context/providers/Hubbard/HubbardContextManagerLegacy.d.ts +29 -0
  21. package/dist/js/context/providers/Hubbard/HubbardContextManagerLegacy.js +69 -0
  22. package/dist/js/context/providers/Hubbard/HubbardContextProvider.d.ts +20 -0
  23. package/dist/js/context/providers/Hubbard/HubbardContextProvider.js +47 -0
  24. package/dist/js/context/providers/Hubbard/HubbardJContextManager.d.ts +22 -0
  25. package/dist/js/context/providers/Hubbard/HubbardJContextManager.js +61 -0
  26. package/dist/js/context/providers/Hubbard/HubbardUContextManager.d.ts +22 -0
  27. package/dist/js/context/providers/Hubbard/HubbardUContextManager.js +57 -0
  28. package/dist/js/context/providers/Hubbard/HubbardVContextManager.d.ts +22 -0
  29. package/dist/js/context/providers/Hubbard/HubbardVContextManager.js +79 -0
  30. package/dist/js/context/providers/IonDynamicsDataManager.d.ts +27 -0
  31. package/dist/js/context/providers/IonDynamicsDataManager.js +48 -0
  32. package/dist/js/context/providers/MLSettingsDataManager.d.ts +24 -0
  33. package/dist/js/context/providers/MLSettingsDataManager.js +42 -0
  34. package/dist/js/context/providers/MLTrainTestSplitDataManager.d.ts +23 -0
  35. package/dist/js/context/providers/MLTrainTestSplitDataManager.js +40 -0
  36. package/dist/js/context/providers/NEBFormDataManager.d.ts +23 -0
  37. package/dist/js/context/providers/NEBFormDataManager.js +39 -0
  38. package/dist/js/context/providers/NonCollinearMagnetizationDataManager.d.ts +78 -0
  39. package/dist/js/context/providers/NonCollinearMagnetizationDataManager.js +181 -0
  40. package/dist/js/context/providers/PlanewaveCutoffDataManager.d.ts +26 -0
  41. package/dist/js/context/providers/PlanewaveCutoffDataManager.js +69 -0
  42. package/dist/js/context/providers/PointsGrid/IGridFormDataManager.d.ts +13 -0
  43. package/dist/js/context/providers/PointsGrid/IGridFormDataManager.js +23 -0
  44. package/dist/js/context/providers/PointsGrid/KGridFormDataManager.d.ts +15 -0
  45. package/dist/js/context/providers/PointsGrid/KGridFormDataManager.js +30 -0
  46. package/dist/js/context/providers/PointsGrid/PointsGridFormDataProvider.d.ts +171 -0
  47. package/dist/js/context/providers/PointsGrid/PointsGridFormDataProvider.js +270 -0
  48. package/dist/js/context/providers/PointsGrid/QGridFormDataManager.d.ts +13 -0
  49. package/dist/js/context/providers/PointsGrid/QGridFormDataManager.js +23 -0
  50. package/dist/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.d.ts +10 -0
  51. package/dist/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.js +19 -0
  52. package/dist/js/context/providers/PointsPath/ExplicitKPathFormDataManager.d.ts +9 -0
  53. package/dist/js/context/providers/PointsPath/ExplicitKPathFormDataManager.js +18 -0
  54. package/dist/js/context/providers/PointsPath/IPathFormDataManager.d.ts +8 -0
  55. package/dist/js/context/providers/PointsPath/IPathFormDataManager.js +17 -0
  56. package/dist/js/context/providers/PointsPath/KPathFormDataManager.d.ts +8 -0
  57. package/dist/js/context/providers/PointsPath/KPathFormDataManager.js +17 -0
  58. package/dist/js/context/providers/PointsPath/PointsPathFormDataProvider.d.ts +40 -0
  59. package/dist/js/context/providers/PointsPath/PointsPathFormDataProvider.js +125 -0
  60. package/dist/js/context/providers/PointsPath/QPathFormDataManager.d.ts +8 -0
  61. package/dist/js/context/providers/PointsPath/QPathFormDataManager.js +17 -0
  62. package/dist/js/context/providers/base/ContextProvider.d.ts +75 -0
  63. package/dist/js/context/providers/base/ContextProvider.js +87 -0
  64. package/dist/js/context/providers/base/JSONSchemaDataProvider.d.ts +16 -0
  65. package/dist/js/context/providers/base/JSONSchemaDataProvider.js +17 -0
  66. package/dist/js/context/providers/base/JSONSchemaFormDataProvider.d.ts +19 -0
  67. package/dist/js/context/providers/base/JSONSchemaFormDataProvider.js +32 -0
  68. package/dist/js/context/providers/by_application/espresso/QENEBInputDataManager.d.ts +26 -0
  69. package/dist/js/context/providers/by_application/espresso/QENEBInputDataManager.js +54 -0
  70. package/dist/js/context/providers/by_application/espresso/QEPWXInputDataManager.d.ts +78 -0
  71. package/dist/js/context/providers/by_application/espresso/QEPWXInputDataManager.js +104 -0
  72. package/dist/js/context/providers/by_application/nwchem/NWChemInputDataManager.d.ts +36 -0
  73. package/dist/js/context/providers/by_application/nwchem/NWChemInputDataManager.js +58 -0
  74. package/dist/js/context/providers/by_application/vasp/VASPInputDataManager.d.ts +36 -0
  75. package/dist/js/context/providers/by_application/vasp/VASPInputDataManager.js +56 -0
  76. package/dist/js/context/providers/by_application/vasp/VASPNEBInputDataManager.d.ts +30 -0
  77. package/dist/js/context/providers/by_application/vasp/VASPNEBInputDataManager.js +50 -0
  78. package/dist/js/context/providers/index.d.ts +92 -0
  79. package/dist/js/context/providers/index.js +107 -0
  80. package/dist/js/context/providers/settings.d.ts +7 -0
  81. package/dist/js/context/providers/settings.js +11 -33
  82. package/dist/js/convergence/ConvergenceParameter.d.ts +26 -0
  83. package/dist/js/convergence/ConvergenceParameter.js +13 -0
  84. package/dist/js/convergence/NonUniformKGridConvergence.d.ts +12 -0
  85. package/dist/js/convergence/NonUniformKGridConvergence.js +31 -0
  86. package/dist/js/convergence/UniformKGridConvergence.d.ts +8 -0
  87. package/dist/js/convergence/UniformKGridConvergence.js +22 -0
  88. package/dist/js/convergence/factory.d.ts +8 -0
  89. package/dist/js/convergence/factory.js +18 -0
  90. package/dist/js/enums.d.ts +62 -0
  91. package/dist/js/enums.js +66 -61
  92. package/dist/js/generated/AssertionUnitSchemaMixin.d.ts +5 -0
  93. package/dist/js/generated/AssertionUnitSchemaMixin.js +27 -0
  94. package/dist/js/generated/AssignmentUnitSchemaMixin.d.ts +5 -0
  95. package/dist/js/generated/AssignmentUnitSchemaMixin.js +33 -0
  96. package/dist/js/generated/BaseUnitSchemaMixin.d.ts +5 -0
  97. package/dist/js/generated/BaseUnitSchemaMixin.js +57 -0
  98. package/dist/js/generated/ConditionUnitSchemaMixin.d.ts +5 -0
  99. package/dist/js/generated/ConditionUnitSchemaMixin.js +51 -0
  100. package/dist/js/generated/ExecutionUnitInputSchemaMixin.d.ts +5 -0
  101. package/dist/js/generated/ExecutionUnitInputSchemaMixin.js +27 -0
  102. package/dist/js/generated/ExecutionUnitSchemaMixin.d.ts +5 -0
  103. package/dist/js/generated/ExecutionUnitSchemaMixin.js +45 -0
  104. package/dist/js/generated/IOUnitSchemaMixin.d.ts +5 -0
  105. package/dist/js/generated/IOUnitSchemaMixin.js +33 -0
  106. package/dist/js/generated/MapUnitSchemaMixin.d.ts +5 -0
  107. package/dist/js/generated/MapUnitSchemaMixin.js +27 -0
  108. package/dist/js/generated/ReduceUnitSchemaMixin.d.ts +5 -0
  109. package/dist/js/generated/ReduceUnitSchemaMixin.js +27 -0
  110. package/dist/js/generated/StatusSchemaMixin.d.ts +5 -0
  111. package/dist/js/generated/StatusSchemaMixin.js +21 -0
  112. package/dist/js/generated/SubworkflowSchemaMixin.d.ts +5 -0
  113. package/dist/js/generated/SubworkflowSchemaMixin.js +51 -0
  114. package/dist/js/generated/SubworkflowUnitSchemaMixin.d.ts +5 -0
  115. package/dist/js/generated/SubworkflowUnitSchemaMixin.js +15 -0
  116. package/dist/js/generated/WorkflowSchemaMixin.d.ts +5 -0
  117. package/dist/js/generated/WorkflowSchemaMixin.js +51 -0
  118. package/dist/js/index.d.ts +13 -0
  119. package/dist/js/index.js +66 -176
  120. package/dist/js/units/AssertionUnit.d.ts +20 -0
  121. package/dist/js/units/AssertionUnit.js +33 -0
  122. package/dist/js/units/AssignmentUnit.d.ts +17 -0
  123. package/dist/js/units/AssignmentUnit.js +35 -0
  124. package/dist/js/units/BaseUnit.d.ts +39 -0
  125. package/dist/js/units/BaseUnit.js +70 -0
  126. package/dist/js/units/ConditionUnit.d.ts +17 -0
  127. package/dist/js/units/ConditionUnit.js +37 -0
  128. package/dist/js/units/ExecutionUnit.d.ts +115 -0
  129. package/dist/js/units/ExecutionUnit.js +181 -0
  130. package/dist/js/units/ExecutionUnitInput.d.ts +22 -0
  131. package/dist/js/units/ExecutionUnitInput.js +47 -0
  132. package/dist/js/units/IOUnit.d.ts +16 -0
  133. package/dist/js/units/IOUnit.js +31 -0
  134. package/dist/js/units/MapUnit.d.ts +34 -0
  135. package/dist/js/units/MapUnit.js +46 -0
  136. package/dist/js/units/ReduceUnit.d.ts +16 -0
  137. package/dist/js/units/ReduceUnit.js +30 -0
  138. package/dist/js/units/SubworkflowUnit.d.ts +16 -0
  139. package/dist/js/units/SubworkflowUnit.js +28 -0
  140. package/dist/js/units/factory.d.ts +31 -0
  141. package/dist/js/units/factory.js +65 -47
  142. package/dist/js/units/index.d.ts +14 -0
  143. package/dist/js/units/index.js +25 -81
  144. package/dist/js/units/mixins/RuntimeItemsUILogicMixin.d.ts +26 -0
  145. package/dist/js/units/mixins/RuntimeItemsUILogicMixin.js +50 -0
  146. package/dist/js/utils/baseUnits.d.ts +2 -0
  147. package/dist/js/utils/baseUnits.js +11 -0
  148. package/dist/js/utils/index.d.ts +3 -0
  149. package/dist/js/utils/index.js +39 -0
  150. package/dist/js/utils/subworkflow.d.ts +2 -0
  151. package/dist/js/utils/subworkflow.js +29 -0
  152. package/dist/js/utils/underscoreStringSlugify.d.ts +6 -0
  153. package/dist/js/utils/underscoreStringSlugify.js +32 -0
  154. package/dist/js/utils/units.d.ts +4 -0
  155. package/dist/js/utils/units.js +16 -0
  156. package/dist/js/utils/workflow.d.ts +9 -0
  157. package/dist/js/utils/workflow.js +67 -0
  158. package/dist/js/utils.js +2 -7
  159. package/dist/js/workflows/default.d.ts +3 -0
  160. package/dist/js/workflows/default.js +43 -39
  161. package/dist/js/workflows/workflow.d.ts +4404 -0
  162. package/dist/js/workflows/workflow.js +310 -306
  163. package/package.json +56 -44
  164. package/src/js/Subworkflow.ts +532 -0
  165. package/src/js/Workflow.ts +390 -0
  166. package/src/js/context/mixins/ApplicationContextMixin.ts +21 -0
  167. package/src/js/context/mixins/MaterialContextMixin.ts +35 -0
  168. package/src/js/context/mixins/MaterialsContextMixin.ts +24 -0
  169. package/src/js/context/mixins/MaterialsSetContextMixin.ts +42 -0
  170. package/src/js/context/providers/BoundaryConditionsFormDataManager.ts +88 -0
  171. package/src/js/context/providers/CollinearMagnetizationDataManager.ts +140 -0
  172. package/src/js/context/providers/Hubbard/HubbardContextManagerLegacy.ts +93 -0
  173. package/src/js/context/providers/Hubbard/HubbardContextProvider.ts +85 -0
  174. package/src/js/context/providers/Hubbard/HubbardJContextManager.ts +82 -0
  175. package/src/js/context/providers/Hubbard/HubbardUContextManager.ts +78 -0
  176. package/src/js/context/providers/Hubbard/HubbardVContextManager.ts +100 -0
  177. package/src/js/context/providers/IonDynamicsDataManager.ts +64 -0
  178. package/src/js/context/providers/MLSettingsDataManager.ts +61 -0
  179. package/src/js/context/providers/MLTrainTestSplitDataManager.ts +59 -0
  180. package/src/js/context/providers/NEBFormDataManager.ts +57 -0
  181. package/src/js/context/providers/NonCollinearMagnetizationDataManager.ts +229 -0
  182. package/src/js/context/providers/PlanewaveCutoffDataManager.ts +110 -0
  183. package/src/js/context/providers/PointsGrid/IGridFormDataManager.ts +36 -0
  184. package/src/js/context/providers/PointsGrid/KGridFormDataManager.ts +46 -0
  185. package/src/js/context/providers/PointsGrid/PointsGridFormDataProvider.ts +371 -0
  186. package/src/js/context/providers/PointsGrid/QGridFormDataManager.ts +36 -0
  187. package/src/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.ts +26 -0
  188. package/src/js/context/providers/PointsPath/ExplicitKPathFormDataManager.ts +24 -0
  189. package/src/js/context/providers/PointsPath/IPathFormDataManager.ts +22 -0
  190. package/src/js/context/providers/PointsPath/KPathFormDataManager.ts +22 -0
  191. package/src/js/context/providers/PointsPath/PointsPathFormDataProvider.ts +192 -0
  192. package/src/js/context/providers/PointsPath/QPathFormDataManager.ts +22 -0
  193. package/src/js/context/providers/base/ContextProvider.ts +150 -0
  194. package/src/js/context/providers/base/JSONSchemaDataProvider.ts +31 -0
  195. package/src/js/context/providers/base/JSONSchemaFormDataProvider.ts +38 -0
  196. package/src/js/context/providers/by_application/espresso/QENEBInputDataManager.ts +107 -0
  197. package/src/js/context/providers/by_application/espresso/QEPWXInputDataManager.ts +178 -0
  198. package/src/js/context/providers/by_application/nwchem/NWChemInputDataManager.ts +93 -0
  199. package/src/js/context/providers/by_application/vasp/VASPInputDataManager.ts +89 -0
  200. package/src/js/context/providers/by_application/vasp/VASPNEBInputDataManager.ts +92 -0
  201. package/src/js/context/providers/index.ts +155 -0
  202. package/src/js/context/providers/settings.ts +13 -0
  203. package/src/js/convergence/ConvergenceParameter.ts +37 -0
  204. package/src/js/convergence/NonUniformKGridConvergence.ts +38 -0
  205. package/src/js/convergence/UniformKGridConvergence.ts +26 -0
  206. package/src/js/convergence/factory.ts +18 -0
  207. package/src/js/{enums.js → enums.ts} +27 -22
  208. package/src/js/generated/AssertionUnitSchemaMixin.ts +34 -0
  209. package/src/js/generated/AssignmentUnitSchemaMixin.ts +40 -0
  210. package/src/js/generated/BaseUnitSchemaMixin.ts +64 -0
  211. package/src/js/generated/ConditionUnitSchemaMixin.ts +58 -0
  212. package/src/js/generated/ExecutionUnitInputSchemaMixin.ts +36 -0
  213. package/src/js/generated/ExecutionUnitSchemaMixin.ts +52 -0
  214. package/src/js/generated/IOUnitSchemaMixin.ts +40 -0
  215. package/src/js/generated/MapUnitSchemaMixin.ts +34 -0
  216. package/src/js/generated/ReduceUnitSchemaMixin.ts +34 -0
  217. package/src/js/generated/StatusSchemaMixin.ts +28 -0
  218. package/src/js/generated/SubworkflowSchemaMixin.ts +58 -0
  219. package/src/js/generated/SubworkflowUnitSchemaMixin.ts +22 -0
  220. package/src/js/generated/WorkflowSchemaMixin.ts +58 -0
  221. package/src/js/index.ts +44 -0
  222. package/src/js/units/AssertionUnit.ts +49 -0
  223. package/src/js/units/AssignmentUnit.ts +49 -0
  224. package/src/js/units/BaseUnit.ts +117 -0
  225. package/src/js/units/ConditionUnit.ts +52 -0
  226. package/src/js/units/ExecutionUnit.ts +274 -0
  227. package/src/js/units/ExecutionUnitInput.ts +71 -0
  228. package/src/js/units/IOUnit.ts +43 -0
  229. package/src/js/units/MapUnit.ts +59 -0
  230. package/src/js/units/ReduceUnit.ts +46 -0
  231. package/src/js/units/SubworkflowUnit.ts +44 -0
  232. package/src/js/units/factory.ts +131 -0
  233. package/src/js/units/index.ts +27 -0
  234. package/src/js/units/mixins/RuntimeItemsUILogicMixin.ts +81 -0
  235. package/src/js/utils/baseUnits.ts +11 -0
  236. package/src/js/utils/index.ts +3 -0
  237. package/src/js/utils/units.ts +23 -0
  238. package/src/js/utils/workflow.ts +69 -0
  239. package/src/js/workflows/{default.js → default.ts} +8 -1
  240. package/build_workflows.js +0 -65
  241. package/dist/js/context/context.js +0 -49
  242. package/dist/js/context/mixins/JobContextMixin.js +0 -39
  243. package/dist/js/context/mixins/MethodDataContextMixin.js +0 -48
  244. package/dist/js/context/mixins/WorkflowContextMixin.js +0 -28
  245. package/dist/js/context/providers/BoundaryConditionsFormDataProvider.js +0 -84
  246. package/dist/js/context/providers/CollinearMagnetizationContextProvider.js +0 -96
  247. package/dist/js/context/providers/HubbardContextProviderLegacy.js +0 -68
  248. package/dist/js/context/providers/HubbardJContextProvider.js +0 -67
  249. package/dist/js/context/providers/HubbardUContextProvider.js +0 -70
  250. package/dist/js/context/providers/HubbardVContextProvider.js +0 -92
  251. package/dist/js/context/providers/IonDynamicsContextProvider.js +0 -58
  252. package/dist/js/context/providers/MLSettingsContextProvider.js +0 -51
  253. package/dist/js/context/providers/MLTrainTestSplitContextProvider.js +0 -47
  254. package/dist/js/context/providers/NEBFormDataProvider.js +0 -42
  255. package/dist/js/context/providers/NonCollinearMagnetizationContextProvider.js +0 -187
  256. package/dist/js/context/providers/PlanewaveCutoffsContextProvider.js +0 -67
  257. package/dist/js/context/providers/PointsGridFormDataProvider.js +0 -263
  258. package/dist/js/context/providers/PointsPathFormDataProvider.js +0 -147
  259. package/dist/js/context/providers/by_application/ExecutableContextProvider.js +0 -25
  260. package/dist/js/context/providers/by_application/espresso/QENEBContextProvider.js +0 -61
  261. package/dist/js/context/providers/by_application/espresso/QEPWXContextProvider.js +0 -150
  262. package/dist/js/context/providers/by_application/nwchem/NWChemTotalEnergyContextProvider.js +0 -85
  263. package/dist/js/context/providers/by_application/vasp/VASPContextProvider.js +0 -65
  264. package/dist/js/context/providers/by_application/vasp/VASPNEBContextProvider.js +0 -57
  265. package/dist/js/context/providers.js +0 -199
  266. package/dist/js/patch.js +0 -19
  267. package/dist/js/subworkflows/convergence/non_uniform_kgrid.js +0 -31
  268. package/dist/js/subworkflows/convergence/parameter.js +0 -70
  269. package/dist/js/subworkflows/convergence/uniform_kgrid.js +0 -26
  270. package/dist/js/subworkflows/convergence.js +0 -189
  271. package/dist/js/subworkflows/create.js +0 -293
  272. package/dist/js/subworkflows/dynamic/espresso/getQpointIrrep.js +0 -34
  273. package/dist/js/subworkflows/dynamic/index.js +0 -19
  274. package/dist/js/subworkflows/dynamic/surfaceEnergy.js +0 -67
  275. package/dist/js/subworkflows/index.js +0 -19
  276. package/dist/js/units/assertion.js +0 -37
  277. package/dist/js/units/assignment.js +0 -42
  278. package/dist/js/units/base.js +0 -91
  279. package/dist/js/units/builders/AssertionUnitConfigBuilder.js +0 -34
  280. package/dist/js/units/builders/AssignmentUnitConfigBuilder.js +0 -41
  281. package/dist/js/units/builders/ExecutionUnitConfigBuilder.js +0 -67
  282. package/dist/js/units/builders/IOUnitConfigBuilder.js +0 -54
  283. package/dist/js/units/builders/UnitConfigBuilder.js +0 -85
  284. package/dist/js/units/builders/index.js +0 -18
  285. package/dist/js/units/condition.js +0 -52
  286. package/dist/js/units/execution.js +0 -225
  287. package/dist/js/units/io.js +0 -148
  288. package/dist/js/units/map.js +0 -38
  289. package/dist/js/units/processing.js +0 -41
  290. package/dist/js/units/reduce.js +0 -24
  291. package/dist/js/units/subworkflow.js +0 -23
  292. package/dist/js/workflows/create.js +0 -318
  293. package/dist/js/workflows/index.js +0 -113
  294. package/dist/js/workflows/relaxation.js +0 -38
  295. package/src/js/context/context.js +0 -47
  296. package/src/js/context/mixins/ApplicationContextMixin.js +0 -19
  297. package/src/js/context/mixins/JobContextMixin.js +0 -36
  298. package/src/js/context/mixins/MaterialContextMixin.js +0 -41
  299. package/src/js/context/mixins/MaterialsContextMixin.js +0 -18
  300. package/src/js/context/mixins/MaterialsSetContextMixin.js +0 -24
  301. package/src/js/context/mixins/MethodDataContextMixin.js +0 -48
  302. package/src/js/context/mixins/WorkflowContextMixin.js +0 -25
  303. package/src/js/context/providers/BoundaryConditionsFormDataProvider.js +0 -72
  304. package/src/js/context/providers/CollinearMagnetizationContextProvider.js +0 -105
  305. package/src/js/context/providers/HubbardContextProviderLegacy.js +0 -67
  306. package/src/js/context/providers/HubbardJContextProvider.js +0 -65
  307. package/src/js/context/providers/HubbardUContextProvider.js +0 -95
  308. package/src/js/context/providers/HubbardVContextProvider.js +0 -96
  309. package/src/js/context/providers/IonDynamicsContextProvider.js +0 -44
  310. package/src/js/context/providers/MLSettingsContextProvider.js +0 -45
  311. package/src/js/context/providers/MLTrainTestSplitContextProvider.js +0 -43
  312. package/src/js/context/providers/NEBFormDataProvider.js +0 -33
  313. package/src/js/context/providers/NonCollinearMagnetizationContextProvider.js +0 -179
  314. package/src/js/context/providers/PlanewaveCutoffsContextProvider.js +0 -65
  315. package/src/js/context/providers/PointsGridFormDataProvider.js +0 -271
  316. package/src/js/context/providers/PointsPathFormDataProvider.js +0 -163
  317. package/src/js/context/providers/by_application/ExecutableContextProvider.js +0 -17
  318. package/src/js/context/providers/by_application/espresso/QENEBContextProvider.js +0 -58
  319. package/src/js/context/providers/by_application/espresso/QEPWXContextProvider.js +0 -168
  320. package/src/js/context/providers/by_application/nwchem/NWChemTotalEnergyContextProvider.js +0 -89
  321. package/src/js/context/providers/by_application/vasp/VASPContextProvider.js +0 -58
  322. package/src/js/context/providers/by_application/vasp/VASPNEBContextProvider.js +0 -48
  323. package/src/js/context/providers/settings.js +0 -38
  324. package/src/js/context/providers.js +0 -140
  325. package/src/js/index.js +0 -57
  326. package/src/js/patch.js +0 -12
  327. package/src/js/subworkflows/convergence/enums.js +0 -12
  328. package/src/js/subworkflows/convergence/factory.js +0 -15
  329. package/src/js/subworkflows/convergence/non_uniform_kgrid.js +0 -28
  330. package/src/js/subworkflows/convergence/parameter.js +0 -58
  331. package/src/js/subworkflows/convergence/uniform_kgrid.js +0 -22
  332. package/src/js/subworkflows/convergence.js +0 -196
  333. package/src/js/subworkflows/create.js +0 -220
  334. package/src/js/subworkflows/dynamic/espresso/getQpointIrrep.js +0 -35
  335. package/src/js/subworkflows/dynamic/index.js +0 -8
  336. package/src/js/subworkflows/dynamic/surfaceEnergy.js +0 -124
  337. package/src/js/subworkflows/index.js +0 -2
  338. package/src/js/subworkflows/subworkflow.js +0 -345
  339. package/src/js/units/assertion.js +0 -29
  340. package/src/js/units/assignment.js +0 -34
  341. package/src/js/units/base.js +0 -97
  342. package/src/js/units/builders/AssertionUnitConfigBuilder.js +0 -28
  343. package/src/js/units/builders/AssignmentUnitConfigBuilder.js +0 -36
  344. package/src/js/units/builders/ExecutionUnitConfigBuilder.js +0 -59
  345. package/src/js/units/builders/IOUnitConfigBuilder.js +0 -53
  346. package/src/js/units/builders/UnitConfigBuilder.js +0 -92
  347. package/src/js/units/builders/index.js +0 -15
  348. package/src/js/units/condition.js +0 -47
  349. package/src/js/units/execution.js +0 -267
  350. package/src/js/units/factory.js +0 -53
  351. package/src/js/units/index.js +0 -25
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  353. package/src/js/units/map.js +0 -33
  354. package/src/js/units/processing.js +0 -39
  355. package/src/js/units/reduce.js +0 -17
  356. package/src/js/units/subworkflow.js +0 -15
  357. package/src/js/utils.js +0 -73
  358. package/src/js/workflows/create.js +0 -227
  359. package/src/js/workflows/index.js +0 -98
  360. package/src/js/workflows/relaxation.js +0 -42
  361. package/src/js/workflows/workflow.js +0 -388
@@ -0,0 +1,4404 @@
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+ export class Workflow extends BaseWorkflow {
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+ static getDefaultComputeConfig: any;
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+ static jsonSchema: {
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+ $id: string;
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+ $schema: string;
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+ title: string;
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+ type: string;
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+ required: string[];
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+ properties: {
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+ workflows: {
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+ description: string;
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+ type: string;
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+ items: {
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+ type: string;
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+ };
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+ };
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+ _id: {
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+ description: string;
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+ type: string;
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+ };
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+ slug: {
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+ description: string;
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+ type: string;
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+ };
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+ systemName: {
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+ type: string;
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+ };
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+ schemaVersion: {
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+ description: string;
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+ type: string;
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+ default: string;
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+ };
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+ name: {
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+ description: string;
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+ type: string;
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+ };
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+ metadata: {
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+ type: string;
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+ };
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+ properties: {
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+ description: string;
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+ type: string;
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+ items: {
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+ description: string;
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+ type: string;
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+ };
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+ };
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+ isUsingDataset: {
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+ description: string;
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+ type: string;
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+ };
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+ isMultiMaterial: {
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+ description: string;
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+ type: string;
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+ };
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+ subworkflows: {
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+ description: string;
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+ type: string;
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+ items: {
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+ $schema: string;
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+ title: string;
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+ type: string;
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+ required: string[];
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+ properties: {
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+ _id: {
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+ description: string;
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+ type: string;
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+ };
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+ slug: {
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+ description: string;
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+ type: string;
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+ };
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+ systemName: {
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+ type: string;
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+ };
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+ schemaVersion: {
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+ description: string;
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+ type: string;
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+ default: string;
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+ };
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+ name: {
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+ description: string;
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+ type: string;
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+ };
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+ properties: {
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+ description: string;
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+ type: string;
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+ items: {
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+ description: string;
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+ type: string;
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+ };
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+ };
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+ compute: {
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+ $schema: string;
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+ title: string;
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+ description: string;
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+ type: string;
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+ required: string[];
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+ properties: {
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+ queue: {
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+ description: string;
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+ type: string;
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+ enum: string[];
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+ };
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+ nodes: {
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+ description: string;
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+ type: string;
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+ };
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+ ppn: {
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+ description: string;
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+ type: string;
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+ };
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+ timeLimit: {
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+ description: string;
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+ type: string;
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+ };
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+ timeLimitType: {
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+ description: string;
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+ type: string;
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+ default: string;
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+ enum: string[];
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+ };
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+ isRestartable: {
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+ description: string;
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+ type: string;
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+ default: boolean;
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+ };
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+ notify: {
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+ description: string;
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+ type: string;
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+ };
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+ email: {
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+ description: string;
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+ type: string;
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+ };
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+ maxCPU: {
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+ description: string;
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+ type: string;
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+ };
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+ arguments: {
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+ description: string;
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+ default: {};
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+ $schema: string;
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+ title: string;
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+ type: string;
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+ additionalProperties: boolean;
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+ properties: {
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+ nimage: {
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+ description: string;
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+ type: string;
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+ default: number;
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+ minimum: number;
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+ maximum: number;
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+ };
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+ npools: {
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+ description: string;
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+ type: string;
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+ default: number;
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+ minimum: number;
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+ maximum: number;
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+ };
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+ nband: {
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+ description: string;
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+ type: string;
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+ default: number;
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+ minimum: number;
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+ maximum: number;
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+ };
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+ ntg: {
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+ description: string;
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+ type: string;
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+ default: number;
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+ minimum: number;
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+ maximum: number;
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+ };
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+ ndiag: {
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+ description: string;
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+ type: string;
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+ default: number;
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+ minimum: number;
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+ maximum: number;
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+ };
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+ };
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+ };
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+ cluster: {
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+ description: string;
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+ type: string;
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+ properties: {
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+ fqdn: {
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+ description: string;
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+ type: string;
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+ };
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+ jid: {
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+ description: string;
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+ type: string;
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+ };
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+ };
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+ };
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+ errors: {
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+ description: string;
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+ type: string;
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+ items: {
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+ type: string;
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+ properties: {
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+ domain: {
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+ description: string;
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+ type: string;
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+ enum: string[];
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+ };
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+ reason: {
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+ description: string;
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+ type: string;
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+ };
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+ message: {
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+ description: string;
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+ type: string;
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+ };
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+ traceback: {
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+ description: string;
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+ type: string;
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+ };
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+ };
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+ };
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+ };
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+ excludeFilesPattern: {
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+ description: string;
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+ type: string;
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+ };
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+ };
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+ };
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+ units: {
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+ description: string;
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+ type: string;
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+ items: {
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+ $schema: string;
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+ title: string;
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+ type: string;
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+ oneOf: ({
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+ $schema: string;
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+ title: string;
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+ type: string;
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+ required: string[];
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+ properties: {
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+ _id: {
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+ description: string;
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+ type: string;
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+ };
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+ slug: {
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+ description: string;
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+ type: string;
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+ };
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+ systemName: {
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+ type: string;
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+ };
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+ schemaVersion: {
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+ description: string;
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+ type: string;
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+ default: string;
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+ };
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+ name: {
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+ description: string;
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+ type: string;
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+ isDefault: {
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+ type: string;
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+ default: boolean;
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+ };
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+ preProcessors: {
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+ description: string;
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+ required: string[];
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+ monitors: {
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+ description: string;
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+ type: string;
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+ };
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+ };
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+ endpoint?: undefined;
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+ };
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+ };
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+ };
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+ type: string;
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+ };
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+ flowchartId: {
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+ description: string;
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+ };
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+ type: string;
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+ };
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+ };
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+ };
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+ description: string;
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+ };
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3958
+ }[];
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+ };
3960
+ };
3961
+ useValues: {
3962
+ type: string;
3963
+ };
3964
+ };
3965
+ items?: undefined;
3966
+ };
3967
+ mapFlowchartId?: undefined;
3968
+ };
3969
+ } | {
3970
+ $schema: string;
3971
+ title: string;
3972
+ type: string;
3973
+ required: string[];
3974
+ properties: {
3975
+ _id: {
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+ description: string;
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+ type: string;
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+ };
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+ slug: {
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+ description: string;
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+ type: string;
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+ };
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+ systemName: {
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+ type: string;
3985
+ };
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+ description: string;
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+ type: string;
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+ default: string;
3990
+ };
3991
+ name: {
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+ description: string;
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+ type: string;
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+ };
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+ default: boolean;
3999
+ };
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+ required: string[];
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+ properties: {
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+ type: string;
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+ };
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+ };
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+ };
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+ };
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+ items: {
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+ required: string[];
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+ properties: {
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+ name: {
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+ description: string;
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+ type: string;
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+ };
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+ };
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+ };
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+ };
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+ monitors: {
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+ description: string;
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+ type: string;
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+ items: {
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+ $schema: string;
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+ title: string;
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+ required: string[];
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+ properties: {
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+ description: string;
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+ type: string;
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+ };
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+ };
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+ };
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+ };
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+ results: {
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+ type: string;
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+ };
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+ };
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+ };
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+ };
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+ type: string;
4069
+ };
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+ };
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+ type: string;
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+ description: string;
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+ enum: string[];
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+ };
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+ };
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+ };
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+ };
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+ };
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+ };
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+ type: string;
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+ const: string;
4101
+ };
4102
+ head: {
4103
+ description: string;
4104
+ type: string;
4105
+ };
4106
+ flowchartId: {
4107
+ description: string;
4108
+ type: string;
4109
+ };
4110
+ next: {
4111
+ description: string;
4112
+ type: string;
4113
+ };
4114
+ enableRender: {
4115
+ description: string;
4116
+ type: string;
4117
+ };
4118
+ mapFlowchartId: {
4119
+ description: string;
4120
+ type: string;
4121
+ };
4122
+ input: {
4123
+ description: string;
4124
+ type: string;
4125
+ items: {
4126
+ type: string;
4127
+ required: string[];
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+ properties: {
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+ operation: {
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+ description: string;
4131
+ type: string;
4132
+ };
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+ arguments: {
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+ description: string;
4135
+ type: string;
4136
+ items: {
4137
+ type: string;
4138
+ };
4139
+ };
4140
+ };
4141
+ };
4142
+ required?: undefined;
4143
+ properties?: undefined;
4144
+ };
4145
+ workflowId?: undefined;
4146
+ };
4147
+ } | {
4148
+ $schema: string;
4149
+ title: string;
4150
+ type: string;
4151
+ required: string[];
4152
+ properties: {
4153
+ _id: {
4154
+ description: string;
4155
+ type: string;
4156
+ };
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+ slug: {
4158
+ description: string;
4159
+ type: string;
4160
+ };
4161
+ systemName: {
4162
+ type: string;
4163
+ };
4164
+ schemaVersion: {
4165
+ description: string;
4166
+ type: string;
4167
+ default: string;
4168
+ };
4169
+ name: {
4170
+ description: string;
4171
+ type: string;
4172
+ };
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+ isDefault: {
4174
+ description: string;
4175
+ type: string;
4176
+ default: boolean;
4177
+ };
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+ items: {
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4185
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+ properties: {
4187
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+ description: string;
4189
+ type: string;
4190
+ };
4191
+ };
4192
+ };
4193
+ };
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+ postProcessors: {
4195
+ description: string;
4196
+ type: string;
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+ items: {
4198
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4199
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4200
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4201
+ required: string[];
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+ properties: {
4203
+ name: {
4204
+ description: string;
4205
+ type: string;
4206
+ };
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+ };
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+ };
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+ };
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+ monitors: {
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+ description: string;
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+ description: string;
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+ };
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+ };
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+ };
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+ };
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+ items: {
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+ properties: {
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+ name: {
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+ description: string;
4237
+ type: string;
4238
+ };
4239
+ };
4240
+ };
4241
+ };
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+ tags: {
4243
+ description: string;
4244
+ type: string;
4245
+ items: {
4246
+ type: string;
4247
+ };
4248
+ };
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+ status: {
4250
+ type: string;
4251
+ description: string;
4252
+ enum: string[];
4253
+ };
4254
+ statusTrack: {
4255
+ type: string;
4256
+ items: {
4257
+ type: string;
4258
+ required: string[];
4259
+ properties: {
4260
+ trackedAt: {
4261
+ type: string;
4262
+ };
4263
+ status: {
4264
+ type: string;
4265
+ };
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+ repetition: {
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+ type: string;
4268
+ };
4269
+ };
4270
+ };
4271
+ };
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+ isDraft: {
4273
+ type: string;
4274
+ };
4275
+ type: {
4276
+ description: string;
4277
+ type: string;
4278
+ const: string;
4279
+ };
4280
+ head: {
4281
+ description: string;
4282
+ type: string;
4283
+ };
4284
+ flowchartId: {
4285
+ description: string;
4286
+ type: string;
4287
+ };
4288
+ next: {
4289
+ description: string;
4290
+ type: string;
4291
+ };
4292
+ enableRender: {
4293
+ description: string;
4294
+ type: string;
4295
+ };
4296
+ workflowId?: undefined;
4297
+ input?: undefined;
4298
+ mapFlowchartId?: undefined;
4299
+ };
4300
+ })[];
4301
+ discriminator: {
4302
+ propertyName: string;
4303
+ };
4304
+ required: string[];
4305
+ };
4306
+ };
4307
+ application: {
4308
+ description: string;
4309
+ type: string;
4310
+ properties: {
4311
+ name: {
4312
+ description: string;
4313
+ type: string;
4314
+ };
4315
+ };
4316
+ };
4317
+ tags: {
4318
+ description: string;
4319
+ type: string;
4320
+ items: {
4321
+ type: string;
4322
+ };
4323
+ };
4324
+ };
4325
+ };
4326
+ static usePredefinedIds: boolean;
4327
+ static get defaultConfig(): import("@mat3ra/esse/dist/js/types").WorkflowSchema;
4328
+ static generateWorkflowId(name: any, properties?: null, subworkflows?: null, applicationName?: null): any;
4329
+ static fromSubworkflow(subworkflow: any, ClsConstructor?: typeof Workflow): Workflow;
4330
+ static fromSubworkflows(name: any, ClsConstructor?: typeof Workflow, ...subworkflows: any[]): Workflow;
4331
+ constructor(config: any, _Subworkflow?: any, _UnitFactory?: typeof UnitFactory, _Workflow?: typeof Workflow, _MapUnit?: typeof MapUnit);
4332
+ _Subworkflow: any;
4333
+ _UnitFactory: typeof UnitFactory;
4334
+ _Workflow: typeof Workflow;
4335
+ _MapUnit: typeof MapUnit;
4336
+ initialize(): void;
4337
+ _subworkflows: any;
4338
+ _units: any;
4339
+ _workflows: any;
4340
+ /**
4341
+ * @summary Adds subworkflow to current workflow.
4342
+ * @param subworkflow {Subworkflow}
4343
+ * @param head {Boolean}
4344
+ */
4345
+ addSubworkflow(subworkflow: Subworkflow, head?: boolean, index?: number): void;
4346
+ removeSubworkflow(id: any): void;
4347
+ subworkflowId(index: any): any;
4348
+ replaceSubworkflowAtIndex(index: any, newSubworkflow: any): void;
4349
+ get units(): any;
4350
+ setUnits(arr: any): void;
4351
+ get usedApplications(): any[];
4352
+ get usedApplicationNames(): any[];
4353
+ get usedApplicationVersions(): any[];
4354
+ get usedApplicationNamesWithVersions(): string[];
4355
+ get usedModels(): any[];
4356
+ get humanReadableUsedModels(): any[];
4357
+ toJSON(exclude?: any[]): lodash.Omit<any, any>;
4358
+ get isDefault(): any;
4359
+ set isMultiMaterial(value: any);
4360
+ get isMultiMaterial(): any;
4361
+ set isUsingDataset(value: boolean);
4362
+ get isUsingDataset(): boolean;
4363
+ get properties(): any[];
4364
+ get humanReadableProperties(): string[];
4365
+ get systemName(): string;
4366
+ get defaultDescription(): string;
4367
+ get exabyteId(): any;
4368
+ get hash(): any;
4369
+ get isOutdated(): any;
4370
+ get history(): any;
4371
+ setMethodData(methodData: any): void;
4372
+ /**
4373
+ * @param unit {Unit}
4374
+ * @param head {Boolean}
4375
+ * @param index {Number}
4376
+ */
4377
+ addUnit(unit: Unit, head?: boolean, index?: number): void;
4378
+ removeUnit(flowchartId: any): void;
4379
+ /**
4380
+ * @return Subworkflow[]
4381
+ */
4382
+ get subworkflows(): any;
4383
+ get workflows(): any;
4384
+ addUnitType(type: any, head?: boolean, index?: number): void;
4385
+ addMapUnit(mapUnit: any, mapWorkflow: any): void;
4386
+ findSubworkflowById(id: any): any;
4387
+ get allSubworkflows(): any[];
4388
+ /**
4389
+ * @summary
4390
+ * Returns object for hashing of the workflow. Meaningful fields are units and subworkflows.
4391
+ * units and subworkflows must be sorted topologically before hashing (already sorted).
4392
+ */
4393
+ getHashObject(): {
4394
+ units: string;
4395
+ subworkflows: string;
4396
+ workflows: string;
4397
+ };
4398
+ }
4399
+ declare class BaseWorkflow {
4400
+ }
4401
+ import { UnitFactory } from "../units/factory";
4402
+ import { MapUnit } from "../units";
4403
+ import lodash from "lodash";
4404
+ export {};