@mat3ra/wode 2026.5.23-0 → 2026.6.5-0

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 (360) 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/workflows/default.d.ts +3 -0
  159. package/dist/js/workflows/default.js +43 -39
  160. package/dist/js/workflows/workflow.d.ts +4404 -0
  161. package/dist/js/workflows/workflow.js +310 -306
  162. package/package.json +56 -44
  163. package/src/js/Subworkflow.ts +532 -0
  164. package/src/js/Workflow.ts +390 -0
  165. package/src/js/context/mixins/ApplicationContextMixin.ts +21 -0
  166. package/src/js/context/mixins/MaterialContextMixin.ts +35 -0
  167. package/src/js/context/mixins/MaterialsContextMixin.ts +24 -0
  168. package/src/js/context/mixins/MaterialsSetContextMixin.ts +42 -0
  169. package/src/js/context/providers/BoundaryConditionsFormDataManager.ts +88 -0
  170. package/src/js/context/providers/CollinearMagnetizationDataManager.ts +140 -0
  171. package/src/js/context/providers/Hubbard/HubbardContextManagerLegacy.ts +93 -0
  172. package/src/js/context/providers/Hubbard/HubbardContextProvider.ts +85 -0
  173. package/src/js/context/providers/Hubbard/HubbardJContextManager.ts +82 -0
  174. package/src/js/context/providers/Hubbard/HubbardUContextManager.ts +78 -0
  175. package/src/js/context/providers/Hubbard/HubbardVContextManager.ts +100 -0
  176. package/src/js/context/providers/IonDynamicsDataManager.ts +64 -0
  177. package/src/js/context/providers/MLSettingsDataManager.ts +61 -0
  178. package/src/js/context/providers/MLTrainTestSplitDataManager.ts +59 -0
  179. package/src/js/context/providers/NEBFormDataManager.ts +57 -0
  180. package/src/js/context/providers/NonCollinearMagnetizationDataManager.ts +229 -0
  181. package/src/js/context/providers/PlanewaveCutoffDataManager.ts +110 -0
  182. package/src/js/context/providers/PointsGrid/IGridFormDataManager.ts +36 -0
  183. package/src/js/context/providers/PointsGrid/KGridFormDataManager.ts +46 -0
  184. package/src/js/context/providers/PointsGrid/PointsGridFormDataProvider.ts +371 -0
  185. package/src/js/context/providers/PointsGrid/QGridFormDataManager.ts +36 -0
  186. package/src/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.ts +26 -0
  187. package/src/js/context/providers/PointsPath/ExplicitKPathFormDataManager.ts +24 -0
  188. package/src/js/context/providers/PointsPath/IPathFormDataManager.ts +22 -0
  189. package/src/js/context/providers/PointsPath/KPathFormDataManager.ts +22 -0
  190. package/src/js/context/providers/PointsPath/PointsPathFormDataProvider.ts +192 -0
  191. package/src/js/context/providers/PointsPath/QPathFormDataManager.ts +22 -0
  192. package/src/js/context/providers/base/ContextProvider.ts +150 -0
  193. package/src/js/context/providers/base/JSONSchemaDataProvider.ts +31 -0
  194. package/src/js/context/providers/base/JSONSchemaFormDataProvider.ts +38 -0
  195. package/src/js/context/providers/by_application/espresso/QENEBInputDataManager.ts +107 -0
  196. package/src/js/context/providers/by_application/espresso/QEPWXInputDataManager.ts +178 -0
  197. package/src/js/context/providers/by_application/nwchem/NWChemInputDataManager.ts +93 -0
  198. package/src/js/context/providers/by_application/vasp/VASPInputDataManager.ts +89 -0
  199. package/src/js/context/providers/by_application/vasp/VASPNEBInputDataManager.ts +92 -0
  200. package/src/js/context/providers/index.ts +155 -0
  201. package/src/js/context/providers/settings.ts +13 -0
  202. package/src/js/convergence/ConvergenceParameter.ts +37 -0
  203. package/src/js/convergence/NonUniformKGridConvergence.ts +38 -0
  204. package/src/js/convergence/UniformKGridConvergence.ts +26 -0
  205. package/src/js/convergence/factory.ts +18 -0
  206. package/src/js/{enums.js → enums.ts} +27 -22
  207. package/src/js/generated/AssertionUnitSchemaMixin.ts +34 -0
  208. package/src/js/generated/AssignmentUnitSchemaMixin.ts +40 -0
  209. package/src/js/generated/BaseUnitSchemaMixin.ts +64 -0
  210. package/src/js/generated/ConditionUnitSchemaMixin.ts +58 -0
  211. package/src/js/generated/ExecutionUnitInputSchemaMixin.ts +36 -0
  212. package/src/js/generated/ExecutionUnitSchemaMixin.ts +52 -0
  213. package/src/js/generated/IOUnitSchemaMixin.ts +40 -0
  214. package/src/js/generated/MapUnitSchemaMixin.ts +34 -0
  215. package/src/js/generated/ReduceUnitSchemaMixin.ts +34 -0
  216. package/src/js/generated/StatusSchemaMixin.ts +28 -0
  217. package/src/js/generated/SubworkflowSchemaMixin.ts +58 -0
  218. package/src/js/generated/SubworkflowUnitSchemaMixin.ts +22 -0
  219. package/src/js/generated/WorkflowSchemaMixin.ts +58 -0
  220. package/src/js/index.ts +44 -0
  221. package/src/js/units/AssertionUnit.ts +49 -0
  222. package/src/js/units/AssignmentUnit.ts +49 -0
  223. package/src/js/units/BaseUnit.ts +117 -0
  224. package/src/js/units/ConditionUnit.ts +52 -0
  225. package/src/js/units/ExecutionUnit.ts +274 -0
  226. package/src/js/units/ExecutionUnitInput.ts +71 -0
  227. package/src/js/units/IOUnit.ts +43 -0
  228. package/src/js/units/MapUnit.ts +59 -0
  229. package/src/js/units/ReduceUnit.ts +46 -0
  230. package/src/js/units/SubworkflowUnit.ts +44 -0
  231. package/src/js/units/factory.ts +131 -0
  232. package/src/js/units/index.ts +27 -0
  233. package/src/js/units/mixins/RuntimeItemsUILogicMixin.ts +81 -0
  234. package/src/js/utils/baseUnits.ts +11 -0
  235. package/src/js/utils/index.ts +3 -0
  236. package/src/js/utils/units.ts +23 -0
  237. package/src/js/utils/workflow.ts +69 -0
  238. package/src/js/workflows/{default.js → default.ts} +8 -1
  239. package/build_workflows.js +0 -65
  240. package/dist/js/context/context.js +0 -49
  241. package/dist/js/context/mixins/JobContextMixin.js +0 -39
  242. package/dist/js/context/mixins/MethodDataContextMixin.js +0 -48
  243. package/dist/js/context/mixins/WorkflowContextMixin.js +0 -28
  244. package/dist/js/context/providers/BoundaryConditionsFormDataProvider.js +0 -84
  245. package/dist/js/context/providers/CollinearMagnetizationContextProvider.js +0 -96
  246. package/dist/js/context/providers/HubbardContextProviderLegacy.js +0 -68
  247. package/dist/js/context/providers/HubbardJContextProvider.js +0 -67
  248. package/dist/js/context/providers/HubbardUContextProvider.js +0 -70
  249. package/dist/js/context/providers/HubbardVContextProvider.js +0 -92
  250. package/dist/js/context/providers/IonDynamicsContextProvider.js +0 -58
  251. package/dist/js/context/providers/MLSettingsContextProvider.js +0 -51
  252. package/dist/js/context/providers/MLTrainTestSplitContextProvider.js +0 -47
  253. package/dist/js/context/providers/NEBFormDataProvider.js +0 -42
  254. package/dist/js/context/providers/NonCollinearMagnetizationContextProvider.js +0 -187
  255. package/dist/js/context/providers/PlanewaveCutoffsContextProvider.js +0 -67
  256. package/dist/js/context/providers/PointsGridFormDataProvider.js +0 -263
  257. package/dist/js/context/providers/PointsPathFormDataProvider.js +0 -147
  258. package/dist/js/context/providers/by_application/ExecutableContextProvider.js +0 -25
  259. package/dist/js/context/providers/by_application/espresso/QENEBContextProvider.js +0 -61
  260. package/dist/js/context/providers/by_application/espresso/QEPWXContextProvider.js +0 -150
  261. package/dist/js/context/providers/by_application/nwchem/NWChemTotalEnergyContextProvider.js +0 -85
  262. package/dist/js/context/providers/by_application/vasp/VASPContextProvider.js +0 -65
  263. package/dist/js/context/providers/by_application/vasp/VASPNEBContextProvider.js +0 -57
  264. package/dist/js/context/providers.js +0 -199
  265. package/dist/js/patch.js +0 -19
  266. package/dist/js/subworkflows/convergence/non_uniform_kgrid.js +0 -31
  267. package/dist/js/subworkflows/convergence/parameter.js +0 -70
  268. package/dist/js/subworkflows/convergence/uniform_kgrid.js +0 -26
  269. package/dist/js/subworkflows/convergence.js +0 -189
  270. package/dist/js/subworkflows/create.js +0 -293
  271. package/dist/js/subworkflows/dynamic/espresso/getQpointIrrep.js +0 -34
  272. package/dist/js/subworkflows/dynamic/index.js +0 -19
  273. package/dist/js/subworkflows/dynamic/surfaceEnergy.js +0 -67
  274. package/dist/js/subworkflows/index.js +0 -19
  275. package/dist/js/units/assertion.js +0 -37
  276. package/dist/js/units/assignment.js +0 -42
  277. package/dist/js/units/base.js +0 -91
  278. package/dist/js/units/builders/AssertionUnitConfigBuilder.js +0 -34
  279. package/dist/js/units/builders/AssignmentUnitConfigBuilder.js +0 -41
  280. package/dist/js/units/builders/ExecutionUnitConfigBuilder.js +0 -67
  281. package/dist/js/units/builders/IOUnitConfigBuilder.js +0 -54
  282. package/dist/js/units/builders/UnitConfigBuilder.js +0 -85
  283. package/dist/js/units/builders/index.js +0 -18
  284. package/dist/js/units/condition.js +0 -52
  285. package/dist/js/units/execution.js +0 -225
  286. package/dist/js/units/io.js +0 -148
  287. package/dist/js/units/map.js +0 -38
  288. package/dist/js/units/processing.js +0 -41
  289. package/dist/js/units/reduce.js +0 -24
  290. package/dist/js/units/subworkflow.js +0 -23
  291. package/dist/js/workflows/create.js +0 -318
  292. package/dist/js/workflows/index.js +0 -113
  293. package/dist/js/workflows/relaxation.js +0 -38
  294. package/src/js/context/context.js +0 -47
  295. package/src/js/context/mixins/ApplicationContextMixin.js +0 -19
  296. package/src/js/context/mixins/JobContextMixin.js +0 -36
  297. package/src/js/context/mixins/MaterialContextMixin.js +0 -41
  298. package/src/js/context/mixins/MaterialsContextMixin.js +0 -18
  299. package/src/js/context/mixins/MaterialsSetContextMixin.js +0 -24
  300. package/src/js/context/mixins/MethodDataContextMixin.js +0 -48
  301. package/src/js/context/mixins/WorkflowContextMixin.js +0 -25
  302. package/src/js/context/providers/BoundaryConditionsFormDataProvider.js +0 -72
  303. package/src/js/context/providers/CollinearMagnetizationContextProvider.js +0 -105
  304. package/src/js/context/providers/HubbardContextProviderLegacy.js +0 -67
  305. package/src/js/context/providers/HubbardJContextProvider.js +0 -65
  306. package/src/js/context/providers/HubbardUContextProvider.js +0 -95
  307. package/src/js/context/providers/HubbardVContextProvider.js +0 -96
  308. package/src/js/context/providers/IonDynamicsContextProvider.js +0 -44
  309. package/src/js/context/providers/MLSettingsContextProvider.js +0 -45
  310. package/src/js/context/providers/MLTrainTestSplitContextProvider.js +0 -43
  311. package/src/js/context/providers/NEBFormDataProvider.js +0 -33
  312. package/src/js/context/providers/NonCollinearMagnetizationContextProvider.js +0 -179
  313. package/src/js/context/providers/PlanewaveCutoffsContextProvider.js +0 -65
  314. package/src/js/context/providers/PointsGridFormDataProvider.js +0 -271
  315. package/src/js/context/providers/PointsPathFormDataProvider.js +0 -163
  316. package/src/js/context/providers/by_application/ExecutableContextProvider.js +0 -17
  317. package/src/js/context/providers/by_application/espresso/QENEBContextProvider.js +0 -58
  318. package/src/js/context/providers/by_application/espresso/QEPWXContextProvider.js +0 -168
  319. package/src/js/context/providers/by_application/nwchem/NWChemTotalEnergyContextProvider.js +0 -89
  320. package/src/js/context/providers/by_application/vasp/VASPContextProvider.js +0 -58
  321. package/src/js/context/providers/by_application/vasp/VASPNEBContextProvider.js +0 -48
  322. package/src/js/context/providers/settings.js +0 -38
  323. package/src/js/context/providers.js +0 -140
  324. package/src/js/index.js +0 -57
  325. package/src/js/patch.js +0 -12
  326. package/src/js/subworkflows/convergence/enums.js +0 -12
  327. package/src/js/subworkflows/convergence/factory.js +0 -15
  328. package/src/js/subworkflows/convergence/non_uniform_kgrid.js +0 -28
  329. package/src/js/subworkflows/convergence/parameter.js +0 -58
  330. package/src/js/subworkflows/convergence/uniform_kgrid.js +0 -22
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  332. package/src/js/subworkflows/create.js +0 -220
  333. package/src/js/subworkflows/dynamic/espresso/getQpointIrrep.js +0 -35
  334. package/src/js/subworkflows/dynamic/index.js +0 -8
  335. package/src/js/subworkflows/dynamic/surfaceEnergy.js +0 -124
  336. package/src/js/subworkflows/index.js +0 -2
  337. package/src/js/subworkflows/subworkflow.js +0 -345
  338. package/src/js/units/assertion.js +0 -29
  339. package/src/js/units/assignment.js +0 -34
  340. package/src/js/units/base.js +0 -97
  341. package/src/js/units/builders/AssertionUnitConfigBuilder.js +0 -28
  342. package/src/js/units/builders/AssignmentUnitConfigBuilder.js +0 -36
  343. package/src/js/units/builders/ExecutionUnitConfigBuilder.js +0 -59
  344. package/src/js/units/builders/IOUnitConfigBuilder.js +0 -53
  345. package/src/js/units/builders/UnitConfigBuilder.js +0 -92
  346. package/src/js/units/builders/index.js +0 -15
  347. package/src/js/units/condition.js +0 -47
  348. package/src/js/units/execution.js +0 -267
  349. package/src/js/units/factory.js +0 -53
  350. package/src/js/units/index.js +0 -25
  351. package/src/js/units/io.js +0 -163
  352. package/src/js/units/map.js +0 -33
  353. package/src/js/units/processing.js +0 -39
  354. package/src/js/units/reduce.js +0 -17
  355. package/src/js/units/subworkflow.js +0 -15
  356. package/src/js/utils.js +0 -73
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  358. package/src/js/workflows/index.js +0 -98
  359. package/src/js/workflows/relaxation.js +0 -42
  360. package/src/js/workflows/workflow.js +0 -388
@@ -1,225 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.ExecutionUnit = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _utils = require("@mat3ra/utils");
9
- var _underscore = _interopRequireDefault(require("underscore"));
10
- var _base = require("./base");
11
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
12
- function _defineProperty(e, r, t) { return (r = _toPropertyKey(r)) in e ? Object.defineProperty(e, r, { value: t, enumerable: !0, configurable: !0, writable: !0 }) : e[r] = t, e; }
13
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
14
- function _toPrimitive(t, r) { if ("object" != typeof t || !t) return t; var e = t[Symbol.toPrimitive]; if (void 0 !== e) { var i = e.call(t, r || "default"); if ("object" != typeof i) return i; throw new TypeError("@@toPrimitive must return a primitive value."); } return ("string" === r ? String : Number)(t); }
15
- class ExecutionUnit extends _base.BaseUnit {
16
- /**
17
- * @override this method to provide entities from other sources
18
- */
19
- _initApplication(config) {
20
- this._application = _ade.ApplicationRegistry.createApplication(config.application);
21
- this._executable = _ade.ApplicationRegistry.getExecutableByConfig(this._application.name, config.executable);
22
- this._flavor = _ade.ApplicationRegistry.getFlavorByConfig(this._executable, config.flavor);
23
- this._templates = this._flavor ? this._flavor.inputAsTemplates : [];
24
- }
25
-
26
- /**
27
- * @override this method to provide default executable from other source
28
- */
29
- _getDefaultExecutable() {
30
- return _ade.ApplicationRegistry.getExecutableByName(this.application.name);
31
- }
32
-
33
- /**
34
- * @override this method to provide default flavor from other source
35
- */
36
- _getDefaultFlavor() {
37
- return _ade.ApplicationRegistry.getFlavorByName(this.executable.name);
38
- }
39
-
40
- /**
41
- * @override this method to provide custom templates
42
- */
43
- _getTemplatesFromInput() {
44
- return this.getInput().map(i => new _ade.Template(i));
45
- }
46
-
47
- /**
48
- * @override this method to provide custom input from other sources
49
- */
50
- _getInput() {
51
- return this.input || _ade.ApplicationRegistry.getInputAsRenderedTemplates(this.flavor, this.getCombinedContext()) || [];
52
- }
53
-
54
- /**
55
- * @override this method to provide custom input as templates
56
- */
57
- _getInputAsTemplates() {
58
- return _ade.ApplicationRegistry.getInputAsTemplates(this.flavor);
59
- }
60
- _initRuntimeItems(keys, config) {
61
- this._initApplication(config);
62
- super._initRuntimeItems(keys);
63
- }
64
-
65
- /*
66
- * @summary expects an array with elements containing field [{content: "..."}]
67
- */
68
- get hashFromArrayInputContent() {
69
- const objectForHashing = this._getInput().map(i => {
70
- return _utils.Utils.str.removeEmptyLinesFromString(_utils.Utils.str.removeCommentsFromSourceCode(i.content));
71
- });
72
- return _utils.Utils.hash.calculateHashFromObject(objectForHashing);
73
- }
74
- get name() {
75
- return this.prop("name", this.flavor.name);
76
- }
77
- get application() {
78
- return this._application;
79
- }
80
- get executable() {
81
- return this._executable;
82
- }
83
- get flavor() {
84
- return this._flavor;
85
- }
86
- get templates() {
87
- return this._templates;
88
- }
89
- setApplication(application, omitSettingExecutable = false) {
90
- this._application = application;
91
- this.setProp("application", application.toJSON());
92
- if (!omitSettingExecutable) {
93
- this.setExecutable(this._getDefaultExecutable());
94
- }
95
- }
96
- setExecutable(executable) {
97
- this._executable = executable;
98
- this.setProp("executable", executable.toJSON());
99
- this.setFlavor(this._getDefaultFlavor());
100
- }
101
- setFlavor(flavor) {
102
- this._flavor = flavor;
103
- this.setRuntimeItemsToDefaultValues();
104
- this.setProp("flavor", flavor.toJSON());
105
- this.setTemplates(this._getInputAsTemplates());
106
- }
107
- setTemplates(templates) {
108
- this._templates = templates;
109
- this.render(this.context, true);
110
- }
111
- setInput(input) {
112
- this.setProp("input", input);
113
- }
114
- get defaultResults() {
115
- return this.flavor.results;
116
- }
117
- get defaultMonitors() {
118
- return this.flavor.monitors;
119
- }
120
- get defaultPostProcessors() {
121
- return this.flavor.postProcessors;
122
- }
123
- get allowedResults() {
124
- return this.executable.results;
125
- }
126
- get allowedMonitors() {
127
- return this.executable.monitors;
128
- }
129
- get allowedPostProcessors() {
130
- return this.executable.postProcessors;
131
- }
132
- get allContextProviders() {
133
- const list = [];
134
- // pass context below to keep UI changes
135
- this.templates.forEach(i => list.push(...i.getContextProvidersAsClassInstances(this.getCombinedContext())));
136
- return list;
137
- }
138
- get contextProviders() {
139
- return this.allContextProviders.filter(p => p.isUnitContextProvider);
140
- }
141
- get input() {
142
- return this.prop("input");
143
- }
144
- get renderingContext() {
145
- return this._renderingContext || {};
146
- }
147
- set renderingContext(ctx) {
148
- this._renderingContext = ctx;
149
- }
150
-
151
- // context to persist in toJSON
152
- get storedContext() {
153
- return _underscore.default.omit(this.context, ...this.constructor.omitKeys);
154
- }
155
-
156
- // context to show to users with some extra keys omitted
157
- get visibleRenderingContext() {
158
- return _underscore.default.omit(this.renderingContext, ...this.constructor.omitKeys);
159
- }
160
- static getSubworkflowContext(context) {
161
- const {
162
- subworkflowContext
163
- } = context;
164
- return subworkflowContext ? {
165
- subworkflowContext
166
- } : {};
167
- }
168
-
169
- /** Update rendering context and persistent context
170
- * Note: this function is sometimes being called without passing a context!
171
- * @param context
172
- * @param fromTemplates
173
- */
174
- render(context, fromTemplates = false) {
175
- const newInput = [];
176
- const newPersistentContext = {};
177
- const newRenderingContext = {};
178
- const renderingContext = {
179
- ...this.context,
180
- ...context
181
- };
182
- this.updateContext(renderingContext); // update in-memory context to properly render templates from input below
183
- (fromTemplates ? this.templates : this._getTemplatesFromInput()).forEach(t => {
184
- newInput.push(t.getRenderedJSON(renderingContext));
185
- Object.assign(newRenderingContext, t.getDataFromProvidersForRenderingContext(renderingContext), ExecutionUnit.getSubworkflowContext(renderingContext));
186
- Object.assign(newPersistentContext, t.getDataFromProvidersForPersistentContext(renderingContext), ExecutionUnit.getSubworkflowContext(renderingContext));
187
- });
188
- this.setInput(newInput);
189
- this.renderingContext = newRenderingContext;
190
- this.updatePersistentContext(newPersistentContext);
191
- }
192
-
193
- /**
194
- * @summary Calculates hash on unit-specific fields.
195
- * The meaningful fields of processing unit are operation, flavor and input at the moment.
196
- */
197
- getHashObject() {
198
- return {
199
- ...super.getHashObject(),
200
- application: _utils.Utils.specific.removeTimestampableKeysFromConfig(this.application.toJSON()),
201
- executable: _utils.Utils.specific.removeTimestampableKeysFromConfig(this.executable.toJSON()),
202
- flavor: _utils.Utils.specific.removeTimestampableKeysFromConfig(this.flavor.toJSON()),
203
- input: this.hashFromArrayInputContent
204
- };
205
- }
206
- toJSON() {
207
- const json = this.clean({
208
- ...super.toJSON(),
209
- executable: this.executable.toJSON(),
210
- flavor: this.flavor.toJSON(),
211
- input: this._getInput(),
212
- // keys below are not propagated to the parent class on initialization of a new unit unless explicitly given
213
- name: this.name
214
- // TODO: figure out the problem with storing context below
215
- // context: this.storedContext,
216
- });
217
-
218
- // Remove results from executable
219
- if (json.executable?.results) delete json.executable.results;
220
- return json;
221
- }
222
- }
223
- exports.ExecutionUnit = ExecutionUnit;
224
- // keys to be omitted during toJSON
225
- _defineProperty(ExecutionUnit, "omitKeys", ["job", "workflow", "material", "materials", "model", "methodData", "hasRelaxation"]);
@@ -1,148 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.IOUnit = void 0;
7
- var _lodash = _interopRequireDefault(require("lodash"));
8
- var _enums = require("../enums");
9
- var _base = require("./base");
10
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
11
- class IOUnit extends _base.BaseUnit {
12
- /**
13
- * IO Unit Builder for Object Storage sources.
14
- *
15
- * @param {Object} config - config object with other parameters:
16
- * @param {String} config.name - the name of the unit this builder is creating
17
- * @param {String} config.subtype - "input", "output", or "dataframe"
18
- * @param {Object} config.input - input containing information on the file to download
19
- * @param {Boolean} config.enableRender - Whether to use Jinja templating at runtime
20
- */
21
- constructor(config) {
22
- super({
23
- ...IOUnit.getIOConfig(),
24
- ...config
25
- });
26
- this.initialize(config);
27
- }
28
- static getIOConfig() {
29
- return {
30
- name: _enums.UNIT_TYPES.io,
31
- type: _enums.UNIT_TYPES.io,
32
- subtype: "input"
33
- };
34
- }
35
- initialize(config) {
36
- this._materials = [];
37
- this._defaultTargets = ["band_gaps:direct", "band_gaps:indirect"];
38
- this._features = _lodash.default.get(config, "input.0.endpoint_options.data.features", []);
39
- this._targets = _lodash.default.get(config, "input.0.endpoint_options.data.targets", this._defaultTargets);
40
- this._ids = _lodash.default.get(config, "input.0.endpoint_options.data.ids", []);
41
- this._jobId = null;
42
- }
43
- get materials() {
44
- return this._materials || [];
45
- }
46
- get defaultTargets() {
47
- return this._defaultTargets;
48
- }
49
- get features() {
50
- return this._features;
51
- }
52
- get featuresWithoutId() {
53
- return this.features.filter(x => x !== _enums.IO_ID_COLUMN);
54
- }
55
- get availableFeatures() {
56
- const {
57
- materials
58
- } = this;
59
- return _lodash.default.uniq(_lodash.default.flatten(materials.map(x => _lodash.default.keys(x.propertiesDict()))).concat(this.features));
60
- }
61
- get availableFeaturesWithoutId() {
62
- return this.availableFeatures.filter(feature => feature !== _enums.IO_ID_COLUMN);
63
- }
64
- get targets() {
65
- return this._targets;
66
- }
67
-
68
- /**
69
- * @summary Checks whether selected features contain only IO_ID_COLUMN ('exabyteId').
70
- * Used to identify that no features are selected yet (features set always contains ID_COLUMN)
71
- */
72
- get onlyIdFeatureSelected() {
73
- return _lodash.default.isEmpty(_lodash.default.without(this.features, _enums.IO_ID_COLUMN));
74
- }
75
-
76
- /**
77
- * @summary Returns object with targets as key and arrays of appropriate values.
78
- * E.g. {'band_gap:indirect': [0.1, 0.3], 'pressure': [100, undefined]}
79
- */
80
- get valuesByTarget() {
81
- const values = this.dataGridValues;
82
- const result = {};
83
- this.targets.forEach(target => {
84
- result[target] = values.map(v => v[target]);
85
- });
86
- return result;
87
- }
88
- get dataFrameConfig() {
89
- return {
90
- subtype: "dataFrame",
91
- source: "api",
92
- input: [{
93
- endpoint: "dataframe",
94
- endpoint_options: {
95
- method: "POST",
96
- data: {
97
- targets: this._targets,
98
- features: this._features,
99
- ids: this._ids,
100
- jobId: this._jobId
101
- },
102
- headers: {},
103
- params: {}
104
- }
105
- }]
106
- };
107
- }
108
- get isDataFrame() {
109
- return this.prop("subtype") === "dataFrame";
110
- }
111
- setMaterials(materials) {
112
- this._materials = materials;
113
- this._ids = materials.map(m => m.exabyteId);
114
- }
115
- addFeature(feature) {
116
- // only add if not already present
117
- if (this._features.indexOf(feature) === -1) this._features.push(feature);
118
- }
119
- removeFeature(feature) {
120
- if (this.featuresWithoutId.length === 1) {
121
- throw new Error("At least one feature is required");
122
- }
123
- this._features = this._features.filter(x => feature !== x && x !== _enums.IO_ID_COLUMN);
124
- }
125
- addTarget(target) {
126
- if (this._targets.indexOf(target) === -1) this._targets.push(target);
127
- }
128
- removeTarget(target) {
129
- if (this._targets.length === 1) {
130
- throw new Error("At least one target is required");
131
- }
132
- this._targets = this._targets.filter(x => target !== x);
133
- }
134
- hasFeature(feature) {
135
- return this._features.indexOf(feature) > -1;
136
- }
137
- hasTarget(target) {
138
- return this._targets.indexOf(target) > -1;
139
- }
140
- toJSON() {
141
- const config = this.isDataFrame ? this.dataFrameConfig : {};
142
- return this.clean({
143
- ...super.toJSON(),
144
- ...config
145
- });
146
- }
147
- }
148
- exports.IOUnit = IOUnit;
@@ -1,38 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.defaultMapConfig = exports.MapUnit = void 0;
7
- var _enums = require("../enums");
8
- var _base = require("./base");
9
- const defaultMapConfig = exports.defaultMapConfig = {
10
- name: _enums.UNIT_TYPES.map,
11
- type: _enums.UNIT_TYPES.map,
12
- workflowId: "",
13
- input: {
14
- target: "MAP_DATA",
15
- scope: "global",
16
- name: "",
17
- values: [],
18
- useValues: false
19
- }
20
- };
21
- class MapUnit extends _base.BaseUnit {
22
- constructor(config) {
23
- super({
24
- ...defaultMapConfig,
25
- ...config
26
- });
27
- }
28
- get input() {
29
- return this.prop("input");
30
- }
31
- get workflowId() {
32
- return this.prop("workflowId");
33
- }
34
- setWorkflowId(id) {
35
- this.setProp("workflowId", id);
36
- }
37
- }
38
- exports.MapUnit = MapUnit;
@@ -1,41 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.ProcessingUnit = void 0;
7
- var _enums = require("../enums");
8
- var _base = require("./base");
9
- class ProcessingUnit extends _base.BaseUnit {
10
- constructor(config) {
11
- super({
12
- ...ProcessingUnit.getProcessingConfig(),
13
- ...config
14
- });
15
- }
16
- static getProcessingConfig() {
17
- return {
18
- name: _enums.UNIT_TYPES.processing,
19
- type: _enums.UNIT_TYPES.processing
20
- };
21
- }
22
- setOperation(op) {
23
- this.setProp("operation", op);
24
- }
25
- setOperationType(type) {
26
- this.setProp("operationType", type);
27
- }
28
- setInput(input) {
29
- this.setProp("input", input);
30
- }
31
- get operation() {
32
- return this.prop("operation");
33
- }
34
- get operationType() {
35
- return this.prop("operationType");
36
- }
37
- get input() {
38
- return this.prop("input");
39
- }
40
- }
41
- exports.ProcessingUnit = ProcessingUnit;
@@ -1,24 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.ReduceUnit = void 0;
7
- var _enums = require("../enums");
8
- var _base = require("./base");
9
- class ReduceUnit extends _base.BaseUnit {
10
- constructor(unitName, mapUnit, input) {
11
- super({
12
- ...ReduceUnit.getReduceConfig(unitName, mapUnit, input)
13
- });
14
- }
15
- static getReduceConfig(unitName, mapUnit, input) {
16
- return {
17
- type: _enums.UNIT_TYPES.reduce,
18
- name: unitName,
19
- mapFlowchartId: mapUnit,
20
- input
21
- };
22
- }
23
- }
24
- exports.ReduceUnit = ReduceUnit;
@@ -1,23 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.SubworkflowUnit = void 0;
7
- var _enums = require("../enums");
8
- var _base = require("./base");
9
- class SubworkflowUnit extends _base.BaseUnit {
10
- constructor(config) {
11
- super({
12
- ...SubworkflowUnit.getSubworkflowConfig(),
13
- ...config
14
- });
15
- }
16
- static getSubworkflowConfig() {
17
- return {
18
- name: "New Subworkflow",
19
- type: _enums.UNIT_TYPES.subworkflow
20
- };
21
- }
22
- }
23
- exports.SubworkflowUnit = SubworkflowUnit;