@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
  331. package/src/js/subworkflows/convergence.js +0 -196
  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
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  354. package/src/js/units/reduce.js +0 -17
  355. package/src/js/units/subworkflow.js +0 -15
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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
@@ -1,84 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.BoundaryConditionsFormDataProvider = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
9
- var _made = require("@mat3ra/made");
10
- var _utils = require("@mat3ra/utils");
11
- var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
12
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
13
- 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; }
14
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
15
- 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); }
16
- class BoundaryConditionsFormDataProvider extends _ade.JSONSchemaFormDataProvider {
17
- constructor(config) {
18
- super(config);
19
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/boundary-conditions-data-provider");
20
- this.initMaterialContextMixin();
21
- }
22
- get boundaryConditions() {
23
- return this.material.metadata.boundaryConditions || {};
24
- }
25
-
26
- // eslint-disable-next-line class-methods-use-this
27
- get defaultData() {
28
- return {
29
- type: this.boundaryConditions.type || "pbc",
30
- offset: this.boundaryConditions.offset || 0,
31
- electricField: 0,
32
- targetFermiEnergy: 0
33
- };
34
- }
35
- get jsonSchemaPatchConfig() {
36
- const defaults = this.defaultData;
37
- return {
38
- type: {
39
- default: defaults.type
40
- },
41
- offset: {
42
- default: defaults.offset
43
- },
44
- electricField: {
45
- default: defaults.electricField
46
- },
47
- targetFermiEnergy: {
48
- default: defaults.targetFermiEnergy
49
- }
50
- };
51
- }
52
-
53
- // TODO: MOVE to WA/wove instantiation
54
- // eslint-disable-next-line class-methods-use-this
55
- get uiSchema() {
56
- return {
57
- type: {
58
- "ui:disabled": true
59
- },
60
- offset: {
61
- "ui:disabled": true
62
- },
63
- electricField: {},
64
- targetFermiEnergy: {}
65
- };
66
- }
67
-
68
- // eslint-disable-next-line class-methods-use-this
69
- get humanName() {
70
- return "Boundary Conditions";
71
- }
72
- yieldDataForRendering() {
73
- const data = _utils.Utils.clone.deepClone(this.yieldData());
74
- data.boundaryConditions.offset *= _made.Made.coefficients.ANGSTROM_TO_BOHR;
75
- data.boundaryConditions.targetFermiEnergy *= _made.Made.coefficients.EV_TO_RY;
76
- data.boundaryConditions.electricField *= _made.Made.coefficients.EV_A_TO_RY_BOHR;
77
- return data;
78
- }
79
- get jsonSchema() {
80
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
81
- }
82
- }
83
- exports.BoundaryConditionsFormDataProvider = BoundaryConditionsFormDataProvider;
84
- (0, _MaterialContextMixin.materialContextMixin)(BoundaryConditionsFormDataProvider.prototype);
@@ -1,96 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.CollinearMagnetizationContextProvider = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
9
- var _lodash = _interopRequireDefault(require("lodash"));
10
- var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
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 CollinearMagnetizationContextProvider extends _ade.JSONSchemaFormDataProvider {
16
- constructor(config) {
17
- super(config);
18
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/collinear-magnetization-context-provider");
19
- _defineProperty(this, "indexOfElement", element => {
20
- return this.uniqueElementsWithLabels.indexOf(element) + 1;
21
- });
22
- _defineProperty(this, "transformData", data => {
23
- const startingMagnetizationWithIndex = data.startingMagnetization.map(row => ({
24
- ...row,
25
- index: this.indexOfElement(row.atomicSpecies)
26
- }));
27
- return {
28
- ...data,
29
- startingMagnetization: startingMagnetizationWithIndex
30
- };
31
- });
32
- this.initMaterialContextMixin();
33
- this.firstElement = this.uniqueElementsWithLabels?.length > 0 ? this.uniqueElementsWithLabels[0] : "";
34
- this.isTotalMagnetization = _lodash.default.get(this.data, "isTotalMagnetization", false);
35
- }
36
- get uniqueElementsWithLabels() {
37
- const elementsWithLabelsArray = this.material?.Basis?.elementsWithLabelsArray || [];
38
- return [...new Set(elementsWithLabelsArray)];
39
- }
40
- get defaultData() {
41
- return {
42
- startingMagnetization: [{
43
- index: 1,
44
- atomicSpecies: this.firstElement,
45
- value: 0.0
46
- }],
47
- isTotalMagnetization: false,
48
- totalMagnetization: 0.0
49
- };
50
- }
51
- get jsonSchemaPatchConfig() {
52
- return {
53
- "properties.startingMagnetization": {
54
- maxItems: this.uniqueElementsWithLabels.length
55
- },
56
- "properties.startingMagnetization.items.properties.atomicSpecies": {
57
- enum: this.uniqueElementsWithLabels,
58
- default: this.firstElement
59
- },
60
- "properties.startingMagnetization.items.properties.value": {
61
- default: 0.0
62
- },
63
- "properties.isTotalMagnetization": {
64
- default: false
65
- },
66
- "properties.totalMagnetization": {
67
- default: 0.0
68
- }
69
- };
70
- }
71
- get uiSchemaStyled() {
72
- return {
73
- startingMagnetization: {
74
- items: {
75
- atomicSpecies: {
76
- "ui:classNames": "col-xs-3"
77
- },
78
- value: {
79
- "ui:classNames": "col-xs-6"
80
- }
81
- },
82
- "ui:readonly": this.isTotalMagnetization
83
- },
84
- isTotalMagnetization: {},
85
- totalMagnetization: {
86
- "ui:classNames": "col-xs-6",
87
- "ui:readonly": !this.isTotalMagnetization
88
- }
89
- };
90
- }
91
- get jsonSchema() {
92
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
93
- }
94
- }
95
- exports.CollinearMagnetizationContextProvider = CollinearMagnetizationContextProvider;
96
- (0, _MaterialContextMixin.materialContextMixin)(CollinearMagnetizationContextProvider.prototype);
@@ -1,68 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.HubbardContextProviderLegacy = void 0;
7
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
8
- var _HubbardUContextProvider = require("./HubbardUContextProvider");
9
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
10
- 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; }
11
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
12
- 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); }
13
- const defaultHubbardConfig = {
14
- hubbardUValue: 1.0
15
- };
16
- class HubbardContextProviderLegacy extends _HubbardUContextProvider.HubbardUContextProvider {
17
- constructor(...args) {
18
- super(...args);
19
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/hubbard-legacy-context-provider");
20
- _defineProperty(this, "speciesIndexFromSpecies", species => {
21
- return this.uniqueElementsWithLabels?.length > 0 ? this.uniqueElementsWithLabels.indexOf(species) + 1 : null;
22
- });
23
- _defineProperty(this, "transformData", data => {
24
- return data.map(row => ({
25
- ...row,
26
- atomicSpeciesIndex: this.speciesIndexFromSpecies(row.atomicSpecies)
27
- }));
28
- });
29
- }
30
- get defaultData() {
31
- return [{
32
- ...defaultHubbardConfig,
33
- atomicSpecies: this.firstElement,
34
- atomicSpeciesIndex: this.uniqueElementsWithLabels?.length > 0 ? 1 : null
35
- }];
36
- }
37
- get jsonSchemaPatchConfig() {
38
- return {
39
- "items.properties.atomicSpecies": {
40
- enum: this.uniqueElementsWithLabels
41
- },
42
- "items.properties.hubbardUValue": {
43
- default: defaultHubbardConfig.hubbardUValue
44
- }
45
- };
46
- }
47
- get uiSchemaStyled() {
48
- return {
49
- "ui:options": {
50
- addable: true,
51
- orderable: false,
52
- removable: true
53
- },
54
- items: {
55
- atomicSpecies: this.defaultFieldStyles,
56
- atomicSpeciesIndex: {
57
- ...this.defaultFieldStyles,
58
- "ui:readonly": true
59
- },
60
- hubbardUValue: this.defaultFieldStyles
61
- }
62
- };
63
- }
64
- get jsonSchema() {
65
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
66
- }
67
- }
68
- exports.HubbardContextProviderLegacy = HubbardContextProviderLegacy;
@@ -1,67 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.HubbardJContextProvider = void 0;
7
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
8
- var _HubbardUContextProvider = require("./HubbardUContextProvider");
9
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
10
- 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; }
11
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
12
- 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); }
13
- const defaultHubbardConfig = {
14
- paramType: "U",
15
- atomicSpecies: "",
16
- atomicOrbital: "2p",
17
- value: 1.0
18
- };
19
- class HubbardJContextProvider extends _HubbardUContextProvider.HubbardUContextProvider {
20
- constructor(...args) {
21
- super(...args);
22
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/hubbard-j-context-provider");
23
- }
24
- get defaultData() {
25
- return [{
26
- ...defaultHubbardConfig,
27
- atomicSpecies: this.firstElement
28
- }];
29
- }
30
- get jsonSchemaPatchConfig() {
31
- return {
32
- "items.properties.paramType": {
33
- default: defaultHubbardConfig.paramType
34
- },
35
- "items.properties.atomicSpecies": {
36
- enum: this.uniqueElementsWithLabels,
37
- default: this.firstElement
38
- },
39
- "items.properties.atomicOrbital": {
40
- enum: this.orbitalList,
41
- default: defaultHubbardConfig.atomicOrbital
42
- },
43
- "items.properties.value": {
44
- default: defaultHubbardConfig.value
45
- }
46
- };
47
- }
48
- get uiSchemaStyled() {
49
- return {
50
- "ui:options": {
51
- addable: true,
52
- orderable: true,
53
- removable: true
54
- },
55
- items: {
56
- paramType: this.defaultFieldStyles,
57
- atomicSpecies: this.defaultFieldStyles,
58
- atomicOrbital: this.defaultFieldStyles,
59
- value: this.defaultFieldStyles
60
- }
61
- };
62
- }
63
- get jsonSchema() {
64
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
65
- }
66
- }
67
- exports.HubbardJContextProvider = HubbardJContextProvider;
@@ -1,70 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.HubbardUContextProvider = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
9
- var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
10
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
11
- 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; }
12
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
13
- 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); }
14
- const defaultHubbardConfig = {
15
- atomicSpecies: "",
16
- atomicOrbital: "2p",
17
- hubbardUValue: 1.0
18
- };
19
- class HubbardUContextProvider extends _ade.JSONSchemaFormDataProvider {
20
- constructor(config) {
21
- super(config);
22
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/hubbard-u-context-provider");
23
- this.initMaterialContextMixin();
24
- this.uniqueElements = this.material?.Basis?.uniqueElements || [];
25
- this.orbitalList = ["2p", "3s", "3p", "3d", "4s", "4p", "4d", "4f", "5s", "5p", "5d", "5f", "6s", "6p", "6d", "7s", "7p", "7d"];
26
- const _elementsWithLabels = this.material?.Basis?.elementsWithLabelsArray || [];
27
- this.uniqueElementsWithLabels = [...new Set(_elementsWithLabels)];
28
- this.firstElement = this.uniqueElementsWithLabels?.length > 0 ? this.uniqueElementsWithLabels[0] : "";
29
- }
30
- get defaultData() {
31
- return [{
32
- ...defaultHubbardConfig,
33
- atomicSpecies: this.firstElement
34
- }];
35
- }
36
- get jsonSchemaPatchConfig() {
37
- return {
38
- "items.properties.atomicSpecies": {
39
- enum: this.uniqueElementsWithLabels,
40
- default: this.firstElement
41
- },
42
- "items.properties.atomicOrbital": {
43
- enum: this.orbitalList,
44
- default: defaultHubbardConfig.atomicOrbital
45
- },
46
- "items.properties.hubbardUValue": {
47
- default: defaultHubbardConfig.hubbardUValue
48
- }
49
- };
50
- }
51
- get uiSchemaStyled() {
52
- return {
53
- "ui:options": {
54
- addable: true,
55
- orderable: false,
56
- removable: true
57
- },
58
- items: {
59
- atomicSpecies: this.defaultFieldStyles,
60
- atomicOrbital: this.defaultFieldStyles,
61
- hubbardUValue: this.defaultFieldStyles
62
- }
63
- };
64
- }
65
- get jsonSchema() {
66
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
67
- }
68
- }
69
- exports.HubbardUContextProvider = HubbardUContextProvider;
70
- (0, _MaterialContextMixin.materialContextMixin)(HubbardUContextProvider.prototype);
@@ -1,92 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.HubbardVContextProvider = void 0;
7
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
8
- var _HubbardUContextProvider = require("./HubbardUContextProvider");
9
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
10
- 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; }
11
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
12
- 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); }
13
- const defaultHubbardConfig = {
14
- atomicSpecies: "",
15
- atomicOrbital: "2p",
16
- atomicSpecies2: "",
17
- atomicOrbital2: "2p",
18
- siteIndex: 1,
19
- siteIndex2: 1,
20
- hubbardVValue: 1.0
21
- };
22
- class HubbardVContextProvider extends _HubbardUContextProvider.HubbardUContextProvider {
23
- constructor(...args) {
24
- super(...args);
25
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/hubbard-v-context-provider");
26
- }
27
- get defaultData() {
28
- return [{
29
- ...defaultHubbardConfig,
30
- atomicSpecies: this.firstSpecies,
31
- atomicSpecies2: this.secondSpecies,
32
- siteIndex2: this.uniqueElementsWithLabels?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2
33
- }];
34
- }
35
- get firstSpecies() {
36
- return this.firstElement;
37
- }
38
- get secondSpecies() {
39
- return this.uniqueElementsWithLabels?.length > 1 ? this.uniqueElementsWithLabels[1] : this.firstSpecies;
40
- }
41
- get jsonSchemaPatchConfig() {
42
- return {
43
- "items.properties.atomicSpecies": {
44
- enum: this.uniqueElementsWithLabels,
45
- default: this.firstSpecies
46
- },
47
- "items.properties.siteIndex": {
48
- default: defaultHubbardConfig.siteIndex
49
- },
50
- "items.properties.atomicOrbital": {
51
- enum: this.orbitalList,
52
- default: defaultHubbardConfig.atomicOrbital
53
- },
54
- "items.properties.atomicSpecies2": {
55
- enum: this.uniqueElementsWithLabels,
56
- default: this.secondSpecies
57
- },
58
- "items.properties.siteIndex2": {
59
- default: this.uniqueElementsWithLabels?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2
60
- },
61
- "items.properties.atomicOrbital2": {
62
- enum: this.orbitalList,
63
- default: defaultHubbardConfig.atomicOrbital
64
- },
65
- "items.properties.hubbardVValue": {
66
- default: defaultHubbardConfig.hubbardVValue
67
- }
68
- };
69
- }
70
- get uiSchemaStyled() {
71
- return {
72
- "ui:options": {
73
- addable: true,
74
- orderable: true,
75
- removable: true
76
- },
77
- items: {
78
- atomicSpecies: this.defaultFieldStyles,
79
- atomicOrbital: this.defaultFieldStyles,
80
- atomicSpecies2: this.defaultFieldStyles,
81
- atomicOrbital2: this.defaultFieldStyles,
82
- siteIndex: this.defaultFieldStyles,
83
- siteIndex2: this.defaultFieldStyles,
84
- hubbardVValue: this.defaultFieldStyles
85
- }
86
- };
87
- }
88
- get jsonSchema() {
89
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
90
- }
91
- }
92
- exports.HubbardVContextProvider = HubbardVContextProvider;
@@ -1,58 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.IonDynamicsContextProvider = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
9
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
10
- 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; }
11
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
12
- 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); }
13
- const defaultMDConfig = {
14
- numberOfSteps: 100,
15
- timeStep: 5.0,
16
- electronMass: 100.0,
17
- temperature: 300.0
18
- };
19
- class IonDynamicsContextProvider extends _ade.JSONSchemaFormDataProvider {
20
- constructor(...args) {
21
- super(...args);
22
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/ion-dynamics-context-provider");
23
- }
24
- // eslint-disable-next-line class-methods-use-this
25
- get defaultData() {
26
- return defaultMDConfig;
27
- }
28
- get jsonSchemaPatchConfig() {
29
- return {
30
- numberOfSteps: {
31
- default: this.defaultData.numberOfSteps
32
- },
33
- timeStep: {
34
- default: this.defaultData.timeStep
35
- },
36
- electronMass: {
37
- default: this.defaultData.electronMass
38
- },
39
- temperature: {
40
- default: this.defaultData.temperature
41
- }
42
- };
43
- }
44
-
45
- // eslint-disable-next-line class-methods-use-this
46
- get uiSchema() {
47
- return {
48
- numberOfSteps: {},
49
- timeStep: {},
50
- electronMass: {},
51
- temperature: {}
52
- };
53
- }
54
- get jsonSchema() {
55
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
56
- }
57
- }
58
- exports.IonDynamicsContextProvider = IonDynamicsContextProvider;
@@ -1,51 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.MLSettingsContextProvider = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
9
- var _ApplicationContextMixin = require("../mixins/ApplicationContextMixin");
10
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
11
- 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; }
12
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
13
- 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); }
14
- class MLSettingsContextProvider extends _ade.ContextProvider {
15
- constructor(config) {
16
- super(config);
17
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/ml-settings-context-provider");
18
- this.initApplicationContextMixin();
19
- }
20
-
21
- // eslint-disable-next-line class-methods-use-this
22
- get uiSchema() {
23
- return {
24
- target_column_name: {},
25
- problem_category: {}
26
- };
27
- }
28
-
29
- // eslint-disable-next-line class-methods-use-this
30
- get defaultData() {
31
- return {
32
- target_column_name: "target",
33
- problem_category: "regression"
34
- };
35
- }
36
- get jsonSchemaPatchConfig() {
37
- return {
38
- target_column_name: {
39
- default: this.defaultData.target_column_name
40
- },
41
- problem_category: {
42
- default: this.defaultData.problem_category
43
- }
44
- };
45
- }
46
- get jsonSchema() {
47
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
48
- }
49
- }
50
- exports.MLSettingsContextProvider = MLSettingsContextProvider;
51
- (0, _ApplicationContextMixin.applicationContextMixin)(MLSettingsContextProvider.prototype);
@@ -1,47 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.MLTrainTestSplitContextProvider = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
9
- var _ApplicationContextMixin = require("../mixins/ApplicationContextMixin");
10
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
11
- 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; }
12
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
13
- 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); }
14
- class MLTrainTestSplitContextProvider extends _ade.ContextProvider {
15
- constructor(config) {
16
- super(config);
17
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/ml-train-test-split-context-provider");
18
- this.initApplicationContextMixin();
19
- }
20
-
21
- // eslint-disable-next-line class-methods-use-this
22
- get uiSchema() {
23
- return {
24
- target_column_name: {},
25
- problem_category: {}
26
- };
27
- }
28
-
29
- // eslint-disable-next-line class-methods-use-this
30
- get defaultData() {
31
- return {
32
- fraction_held_as_test_set: 0.2
33
- };
34
- }
35
- get jsonSchemaPatchConfig() {
36
- return {
37
- fraction_held_as_test_set: {
38
- default: this.defaultData.fraction_held_as_test_set
39
- }
40
- };
41
- }
42
- get jsonSchema() {
43
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
44
- }
45
- }
46
- exports.MLTrainTestSplitContextProvider = MLTrainTestSplitContextProvider;
47
- (0, _ApplicationContextMixin.applicationContextMixin)(MLTrainTestSplitContextProvider.prototype);
@@ -1,42 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.NEBFormDataProvider = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
9
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
10
- 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; }
11
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
12
- 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); }
13
- class NEBFormDataProvider extends _ade.JSONSchemaFormDataProvider {
14
- constructor(...args) {
15
- super(...args);
16
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/neb-data-provider");
17
- }
18
- // eslint-disable-next-line class-methods-use-this
19
- get defaultData() {
20
- return {
21
- nImages: 1
22
- };
23
- }
24
- get jsonSchemaPatchConfig() {
25
- return {
26
- nImages: {
27
- default: this.defaultData.nImages
28
- }
29
- };
30
- }
31
-
32
- // eslint-disable-next-line class-methods-use-this
33
- get uiSchema() {
34
- return {
35
- nImages: {}
36
- };
37
- }
38
- get jsonSchema() {
39
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
40
- }
41
- }
42
- exports.NEBFormDataProvider = NEBFormDataProvider;