@mat3ra/wode 2026.4.9-0 → 2026.5.29-0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (361) hide show
  1. package/.babelrc +1 -1
  2. package/dist/js/Subworkflow.d.ts +714 -0
  3. package/dist/js/Subworkflow.js +397 -0
  4. package/dist/js/Workflow.d.ts +82 -0
  5. package/dist/js/Workflow.js +286 -0
  6. package/dist/js/WorkflowDesignerMaterial.d.ts +21 -0
  7. package/dist/js/WorkflowDesignerMaterial.js +26 -0
  8. package/dist/js/context/mixins/ApplicationContextMixin.d.ts +10 -0
  9. package/dist/js/context/mixins/ApplicationContextMixin.js +10 -17
  10. package/dist/js/context/mixins/MaterialContextMixin.d.ts +18 -0
  11. package/dist/js/context/mixins/MaterialContextMixin.js +14 -38
  12. package/dist/js/context/mixins/MaterialsContextMixin.d.ts +10 -0
  13. package/dist/js/context/mixins/MaterialsContextMixin.js +11 -17
  14. package/dist/js/context/mixins/MaterialsSetContextMixin.d.ts +14 -0
  15. package/dist/js/context/mixins/MaterialsSetContextMixin.js +21 -23
  16. package/dist/js/context/providers/BoundaryConditionsFormDataManager.d.ts +30 -0
  17. package/dist/js/context/providers/BoundaryConditionsFormDataManager.js +62 -0
  18. package/dist/js/context/providers/CollinearMagnetizationDataManager.d.ts +42 -0
  19. package/dist/js/context/providers/CollinearMagnetizationDataManager.js +101 -0
  20. package/dist/js/context/providers/Hubbard/HubbardContextManagerLegacy.d.ts +29 -0
  21. package/dist/js/context/providers/Hubbard/HubbardContextManagerLegacy.js +69 -0
  22. package/dist/js/context/providers/Hubbard/HubbardContextProvider.d.ts +20 -0
  23. package/dist/js/context/providers/Hubbard/HubbardContextProvider.js +47 -0
  24. package/dist/js/context/providers/Hubbard/HubbardJContextManager.d.ts +22 -0
  25. package/dist/js/context/providers/Hubbard/HubbardJContextManager.js +61 -0
  26. package/dist/js/context/providers/Hubbard/HubbardUContextManager.d.ts +22 -0
  27. package/dist/js/context/providers/Hubbard/HubbardUContextManager.js +57 -0
  28. package/dist/js/context/providers/Hubbard/HubbardVContextManager.d.ts +22 -0
  29. package/dist/js/context/providers/Hubbard/HubbardVContextManager.js +79 -0
  30. package/dist/js/context/providers/IonDynamicsDataManager.d.ts +27 -0
  31. package/dist/js/context/providers/IonDynamicsDataManager.js +48 -0
  32. package/dist/js/context/providers/MLSettingsDataManager.d.ts +24 -0
  33. package/dist/js/context/providers/MLSettingsDataManager.js +42 -0
  34. package/dist/js/context/providers/MLTrainTestSplitDataManager.d.ts +23 -0
  35. package/dist/js/context/providers/MLTrainTestSplitDataManager.js +40 -0
  36. package/dist/js/context/providers/NEBFormDataManager.d.ts +23 -0
  37. package/dist/js/context/providers/NEBFormDataManager.js +39 -0
  38. package/dist/js/context/providers/NonCollinearMagnetizationDataManager.d.ts +78 -0
  39. package/dist/js/context/providers/NonCollinearMagnetizationDataManager.js +181 -0
  40. package/dist/js/context/providers/PlanewaveCutoffDataManager.d.ts +26 -0
  41. package/dist/js/context/providers/PlanewaveCutoffDataManager.js +69 -0
  42. package/dist/js/context/providers/PointsGrid/IGridFormDataManager.d.ts +13 -0
  43. package/dist/js/context/providers/PointsGrid/IGridFormDataManager.js +23 -0
  44. package/dist/js/context/providers/PointsGrid/KGridFormDataManager.d.ts +15 -0
  45. package/dist/js/context/providers/PointsGrid/KGridFormDataManager.js +30 -0
  46. package/dist/js/context/providers/PointsGrid/PointsGridFormDataProvider.d.ts +171 -0
  47. package/dist/js/context/providers/PointsGrid/PointsGridFormDataProvider.js +270 -0
  48. package/dist/js/context/providers/PointsGrid/QGridFormDataManager.d.ts +13 -0
  49. package/dist/js/context/providers/PointsGrid/QGridFormDataManager.js +23 -0
  50. package/dist/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.d.ts +10 -0
  51. package/dist/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.js +19 -0
  52. package/dist/js/context/providers/PointsPath/ExplicitKPathFormDataManager.d.ts +9 -0
  53. package/dist/js/context/providers/PointsPath/ExplicitKPathFormDataManager.js +18 -0
  54. package/dist/js/context/providers/PointsPath/IPathFormDataManager.d.ts +8 -0
  55. package/dist/js/context/providers/PointsPath/IPathFormDataManager.js +17 -0
  56. package/dist/js/context/providers/PointsPath/KPathFormDataManager.d.ts +8 -0
  57. package/dist/js/context/providers/PointsPath/KPathFormDataManager.js +17 -0
  58. package/dist/js/context/providers/PointsPath/PointsPathFormDataProvider.d.ts +40 -0
  59. package/dist/js/context/providers/PointsPath/PointsPathFormDataProvider.js +125 -0
  60. package/dist/js/context/providers/PointsPath/QPathFormDataManager.d.ts +8 -0
  61. package/dist/js/context/providers/PointsPath/QPathFormDataManager.js +17 -0
  62. package/dist/js/context/providers/base/ContextProvider.d.ts +75 -0
  63. package/dist/js/context/providers/base/ContextProvider.js +87 -0
  64. package/dist/js/context/providers/base/JSONSchemaDataProvider.d.ts +16 -0
  65. package/dist/js/context/providers/base/JSONSchemaDataProvider.js +17 -0
  66. package/dist/js/context/providers/base/JSONSchemaFormDataProvider.d.ts +19 -0
  67. package/dist/js/context/providers/base/JSONSchemaFormDataProvider.js +32 -0
  68. package/dist/js/context/providers/by_application/espresso/QENEBInputDataManager.d.ts +26 -0
  69. package/dist/js/context/providers/by_application/espresso/QENEBInputDataManager.js +54 -0
  70. package/dist/js/context/providers/by_application/espresso/QEPWXInputDataManager.d.ts +78 -0
  71. package/dist/js/context/providers/by_application/espresso/QEPWXInputDataManager.js +104 -0
  72. package/dist/js/context/providers/by_application/nwchem/NWChemInputDataManager.d.ts +36 -0
  73. package/dist/js/context/providers/by_application/nwchem/NWChemInputDataManager.js +58 -0
  74. package/dist/js/context/providers/by_application/vasp/VASPInputDataManager.d.ts +36 -0
  75. package/dist/js/context/providers/by_application/vasp/VASPInputDataManager.js +56 -0
  76. package/dist/js/context/providers/by_application/vasp/VASPNEBInputDataManager.d.ts +30 -0
  77. package/dist/js/context/providers/by_application/vasp/VASPNEBInputDataManager.js +50 -0
  78. package/dist/js/context/providers/index.d.ts +92 -0
  79. package/dist/js/context/providers/index.js +107 -0
  80. package/dist/js/context/providers/settings.d.ts +7 -0
  81. package/dist/js/context/providers/settings.js +11 -33
  82. package/dist/js/convergence/ConvergenceParameter.d.ts +26 -0
  83. package/dist/js/convergence/ConvergenceParameter.js +13 -0
  84. package/dist/js/convergence/NonUniformKGridConvergence.d.ts +12 -0
  85. package/dist/js/convergence/NonUniformKGridConvergence.js +31 -0
  86. package/dist/js/convergence/UniformKGridConvergence.d.ts +8 -0
  87. package/dist/js/convergence/UniformKGridConvergence.js +22 -0
  88. package/dist/js/convergence/factory.d.ts +8 -0
  89. package/dist/js/convergence/factory.js +18 -0
  90. package/dist/js/enums.d.ts +62 -0
  91. package/dist/js/enums.js +66 -61
  92. package/dist/js/generated/AssertionUnitSchemaMixin.d.ts +5 -0
  93. package/dist/js/generated/AssertionUnitSchemaMixin.js +27 -0
  94. package/dist/js/generated/AssignmentUnitSchemaMixin.d.ts +5 -0
  95. package/dist/js/generated/AssignmentUnitSchemaMixin.js +33 -0
  96. package/dist/js/generated/BaseUnitSchemaMixin.d.ts +5 -0
  97. package/dist/js/generated/BaseUnitSchemaMixin.js +57 -0
  98. package/dist/js/generated/ConditionUnitSchemaMixin.d.ts +5 -0
  99. package/dist/js/generated/ConditionUnitSchemaMixin.js +51 -0
  100. package/dist/js/generated/ExecutionUnitInputSchemaMixin.d.ts +5 -0
  101. package/dist/js/generated/ExecutionUnitInputSchemaMixin.js +27 -0
  102. package/dist/js/generated/ExecutionUnitSchemaMixin.d.ts +5 -0
  103. package/dist/js/generated/ExecutionUnitSchemaMixin.js +45 -0
  104. package/dist/js/generated/IOUnitSchemaMixin.d.ts +5 -0
  105. package/dist/js/generated/IOUnitSchemaMixin.js +33 -0
  106. package/dist/js/generated/MapUnitSchemaMixin.d.ts +5 -0
  107. package/dist/js/generated/MapUnitSchemaMixin.js +27 -0
  108. package/dist/js/generated/ReduceUnitSchemaMixin.d.ts +5 -0
  109. package/dist/js/generated/ReduceUnitSchemaMixin.js +27 -0
  110. package/dist/js/generated/StatusSchemaMixin.d.ts +5 -0
  111. package/dist/js/generated/StatusSchemaMixin.js +21 -0
  112. package/dist/js/generated/SubworkflowSchemaMixin.d.ts +5 -0
  113. package/dist/js/generated/SubworkflowSchemaMixin.js +51 -0
  114. package/dist/js/generated/SubworkflowUnitSchemaMixin.d.ts +5 -0
  115. package/dist/js/generated/SubworkflowUnitSchemaMixin.js +15 -0
  116. package/dist/js/generated/WorkflowSchemaMixin.d.ts +5 -0
  117. package/dist/js/generated/WorkflowSchemaMixin.js +51 -0
  118. package/dist/js/index.d.ts +13 -0
  119. package/dist/js/index.js +66 -176
  120. package/dist/js/units/AssertionUnit.d.ts +20 -0
  121. package/dist/js/units/AssertionUnit.js +33 -0
  122. package/dist/js/units/AssignmentUnit.d.ts +17 -0
  123. package/dist/js/units/AssignmentUnit.js +35 -0
  124. package/dist/js/units/BaseUnit.d.ts +39 -0
  125. package/dist/js/units/BaseUnit.js +70 -0
  126. package/dist/js/units/ConditionUnit.d.ts +17 -0
  127. package/dist/js/units/ConditionUnit.js +37 -0
  128. package/dist/js/units/ExecutionUnit.d.ts +115 -0
  129. package/dist/js/units/ExecutionUnit.js +181 -0
  130. package/dist/js/units/ExecutionUnitInput.d.ts +22 -0
  131. package/dist/js/units/ExecutionUnitInput.js +47 -0
  132. package/dist/js/units/IOUnit.d.ts +16 -0
  133. package/dist/js/units/IOUnit.js +31 -0
  134. package/dist/js/units/MapUnit.d.ts +34 -0
  135. package/dist/js/units/MapUnit.js +46 -0
  136. package/dist/js/units/ReduceUnit.d.ts +16 -0
  137. package/dist/js/units/ReduceUnit.js +30 -0
  138. package/dist/js/units/SubworkflowUnit.d.ts +16 -0
  139. package/dist/js/units/SubworkflowUnit.js +28 -0
  140. package/dist/js/units/factory.d.ts +31 -0
  141. package/dist/js/units/factory.js +65 -47
  142. package/dist/js/units/index.d.ts +14 -0
  143. package/dist/js/units/index.js +25 -81
  144. package/dist/js/units/mixins/RuntimeItemsUILogicMixin.d.ts +26 -0
  145. package/dist/js/units/mixins/RuntimeItemsUILogicMixin.js +50 -0
  146. package/dist/js/utils/baseUnits.d.ts +2 -0
  147. package/dist/js/utils/baseUnits.js +11 -0
  148. package/dist/js/utils/index.d.ts +3 -0
  149. package/dist/js/utils/index.js +39 -0
  150. package/dist/js/utils/subworkflow.d.ts +2 -0
  151. package/dist/js/utils/subworkflow.js +29 -0
  152. package/dist/js/utils/underscoreStringSlugify.d.ts +6 -0
  153. package/dist/js/utils/underscoreStringSlugify.js +32 -0
  154. package/dist/js/utils/units.d.ts +4 -0
  155. package/dist/js/utils/units.js +16 -0
  156. package/dist/js/utils/workflow.d.ts +9 -0
  157. package/dist/js/utils/workflow.js +67 -0
  158. package/dist/js/utils.js +2 -7
  159. package/dist/js/workflows/default.d.ts +3 -0
  160. package/dist/js/workflows/default.js +43 -39
  161. package/dist/js/workflows/workflow.d.ts +4404 -0
  162. package/dist/js/workflows/workflow.js +310 -306
  163. package/package.json +56 -44
  164. package/src/js/Subworkflow.ts +532 -0
  165. package/src/js/Workflow.ts +390 -0
  166. package/src/js/context/mixins/ApplicationContextMixin.ts +21 -0
  167. package/src/js/context/mixins/MaterialContextMixin.ts +35 -0
  168. package/src/js/context/mixins/MaterialsContextMixin.ts +24 -0
  169. package/src/js/context/mixins/MaterialsSetContextMixin.ts +42 -0
  170. package/src/js/context/providers/BoundaryConditionsFormDataManager.ts +88 -0
  171. package/src/js/context/providers/CollinearMagnetizationDataManager.ts +140 -0
  172. package/src/js/context/providers/Hubbard/HubbardContextManagerLegacy.ts +93 -0
  173. package/src/js/context/providers/Hubbard/HubbardContextProvider.ts +85 -0
  174. package/src/js/context/providers/Hubbard/HubbardJContextManager.ts +82 -0
  175. package/src/js/context/providers/Hubbard/HubbardUContextManager.ts +78 -0
  176. package/src/js/context/providers/Hubbard/HubbardVContextManager.ts +100 -0
  177. package/src/js/context/providers/IonDynamicsDataManager.ts +64 -0
  178. package/src/js/context/providers/MLSettingsDataManager.ts +61 -0
  179. package/src/js/context/providers/MLTrainTestSplitDataManager.ts +59 -0
  180. package/src/js/context/providers/NEBFormDataManager.ts +57 -0
  181. package/src/js/context/providers/NonCollinearMagnetizationDataManager.ts +229 -0
  182. package/src/js/context/providers/PlanewaveCutoffDataManager.ts +110 -0
  183. package/src/js/context/providers/PointsGrid/IGridFormDataManager.ts +36 -0
  184. package/src/js/context/providers/PointsGrid/KGridFormDataManager.ts +46 -0
  185. package/src/js/context/providers/PointsGrid/PointsGridFormDataProvider.ts +371 -0
  186. package/src/js/context/providers/PointsGrid/QGridFormDataManager.ts +36 -0
  187. package/src/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.ts +26 -0
  188. package/src/js/context/providers/PointsPath/ExplicitKPathFormDataManager.ts +24 -0
  189. package/src/js/context/providers/PointsPath/IPathFormDataManager.ts +22 -0
  190. package/src/js/context/providers/PointsPath/KPathFormDataManager.ts +22 -0
  191. package/src/js/context/providers/PointsPath/PointsPathFormDataProvider.ts +192 -0
  192. package/src/js/context/providers/PointsPath/QPathFormDataManager.ts +22 -0
  193. package/src/js/context/providers/base/ContextProvider.ts +150 -0
  194. package/src/js/context/providers/base/JSONSchemaDataProvider.ts +31 -0
  195. package/src/js/context/providers/base/JSONSchemaFormDataProvider.ts +38 -0
  196. package/src/js/context/providers/by_application/espresso/QENEBInputDataManager.ts +107 -0
  197. package/src/js/context/providers/by_application/espresso/QEPWXInputDataManager.ts +178 -0
  198. package/src/js/context/providers/by_application/nwchem/NWChemInputDataManager.ts +93 -0
  199. package/src/js/context/providers/by_application/vasp/VASPInputDataManager.ts +89 -0
  200. package/src/js/context/providers/by_application/vasp/VASPNEBInputDataManager.ts +92 -0
  201. package/src/js/context/providers/index.ts +155 -0
  202. package/src/js/context/providers/settings.ts +13 -0
  203. package/src/js/convergence/ConvergenceParameter.ts +37 -0
  204. package/src/js/convergence/NonUniformKGridConvergence.ts +38 -0
  205. package/src/js/convergence/UniformKGridConvergence.ts +26 -0
  206. package/src/js/convergence/factory.ts +18 -0
  207. package/src/js/{enums.js → enums.ts} +27 -22
  208. package/src/js/generated/AssertionUnitSchemaMixin.ts +34 -0
  209. package/src/js/generated/AssignmentUnitSchemaMixin.ts +40 -0
  210. package/src/js/generated/BaseUnitSchemaMixin.ts +64 -0
  211. package/src/js/generated/ConditionUnitSchemaMixin.ts +58 -0
  212. package/src/js/generated/ExecutionUnitInputSchemaMixin.ts +36 -0
  213. package/src/js/generated/ExecutionUnitSchemaMixin.ts +52 -0
  214. package/src/js/generated/IOUnitSchemaMixin.ts +40 -0
  215. package/src/js/generated/MapUnitSchemaMixin.ts +34 -0
  216. package/src/js/generated/ReduceUnitSchemaMixin.ts +34 -0
  217. package/src/js/generated/StatusSchemaMixin.ts +28 -0
  218. package/src/js/generated/SubworkflowSchemaMixin.ts +58 -0
  219. package/src/js/generated/SubworkflowUnitSchemaMixin.ts +22 -0
  220. package/src/js/generated/WorkflowSchemaMixin.ts +58 -0
  221. package/src/js/index.ts +44 -0
  222. package/src/js/units/AssertionUnit.ts +49 -0
  223. package/src/js/units/AssignmentUnit.ts +49 -0
  224. package/src/js/units/BaseUnit.ts +117 -0
  225. package/src/js/units/ConditionUnit.ts +52 -0
  226. package/src/js/units/ExecutionUnit.ts +274 -0
  227. package/src/js/units/ExecutionUnitInput.ts +71 -0
  228. package/src/js/units/IOUnit.ts +43 -0
  229. package/src/js/units/MapUnit.ts +59 -0
  230. package/src/js/units/ReduceUnit.ts +46 -0
  231. package/src/js/units/SubworkflowUnit.ts +44 -0
  232. package/src/js/units/factory.ts +131 -0
  233. package/src/js/units/index.ts +27 -0
  234. package/src/js/units/mixins/RuntimeItemsUILogicMixin.ts +81 -0
  235. package/src/js/utils/baseUnits.ts +11 -0
  236. package/src/js/utils/index.ts +3 -0
  237. package/src/js/utils/units.ts +23 -0
  238. package/src/js/utils/workflow.ts +69 -0
  239. package/src/js/workflows/{default.js → default.ts} +8 -1
  240. package/build_workflows.js +0 -65
  241. package/dist/js/context/context.js +0 -49
  242. package/dist/js/context/mixins/JobContextMixin.js +0 -39
  243. package/dist/js/context/mixins/MethodDataContextMixin.js +0 -48
  244. package/dist/js/context/mixins/WorkflowContextMixin.js +0 -28
  245. package/dist/js/context/providers/BoundaryConditionsFormDataProvider.js +0 -84
  246. package/dist/js/context/providers/CollinearMagnetizationContextProvider.js +0 -96
  247. package/dist/js/context/providers/HubbardContextProviderLegacy.js +0 -68
  248. package/dist/js/context/providers/HubbardJContextProvider.js +0 -67
  249. package/dist/js/context/providers/HubbardUContextProvider.js +0 -70
  250. package/dist/js/context/providers/HubbardVContextProvider.js +0 -92
  251. package/dist/js/context/providers/IonDynamicsContextProvider.js +0 -58
  252. package/dist/js/context/providers/MLSettingsContextProvider.js +0 -51
  253. package/dist/js/context/providers/MLTrainTestSplitContextProvider.js +0 -47
  254. package/dist/js/context/providers/NEBFormDataProvider.js +0 -42
  255. package/dist/js/context/providers/NonCollinearMagnetizationContextProvider.js +0 -187
  256. package/dist/js/context/providers/PlanewaveCutoffsContextProvider.js +0 -67
  257. package/dist/js/context/providers/PointsGridFormDataProvider.js +0 -263
  258. package/dist/js/context/providers/PointsPathFormDataProvider.js +0 -147
  259. package/dist/js/context/providers/by_application/ExecutableContextProvider.js +0 -25
  260. package/dist/js/context/providers/by_application/espresso/QENEBContextProvider.js +0 -61
  261. package/dist/js/context/providers/by_application/espresso/QEPWXContextProvider.js +0 -150
  262. package/dist/js/context/providers/by_application/nwchem/NWChemTotalEnergyContextProvider.js +0 -85
  263. package/dist/js/context/providers/by_application/vasp/VASPContextProvider.js +0 -65
  264. package/dist/js/context/providers/by_application/vasp/VASPNEBContextProvider.js +0 -57
  265. package/dist/js/context/providers.js +0 -199
  266. package/dist/js/patch.js +0 -19
  267. package/dist/js/subworkflows/convergence/non_uniform_kgrid.js +0 -31
  268. package/dist/js/subworkflows/convergence/parameter.js +0 -70
  269. package/dist/js/subworkflows/convergence/uniform_kgrid.js +0 -26
  270. package/dist/js/subworkflows/convergence.js +0 -189
  271. package/dist/js/subworkflows/create.js +0 -293
  272. package/dist/js/subworkflows/dynamic/espresso/getQpointIrrep.js +0 -34
  273. package/dist/js/subworkflows/dynamic/index.js +0 -19
  274. package/dist/js/subworkflows/dynamic/surfaceEnergy.js +0 -67
  275. package/dist/js/subworkflows/index.js +0 -19
  276. package/dist/js/units/assertion.js +0 -37
  277. package/dist/js/units/assignment.js +0 -42
  278. package/dist/js/units/base.js +0 -91
  279. package/dist/js/units/builders/AssertionUnitConfigBuilder.js +0 -34
  280. package/dist/js/units/builders/AssignmentUnitConfigBuilder.js +0 -41
  281. package/dist/js/units/builders/ExecutionUnitConfigBuilder.js +0 -67
  282. package/dist/js/units/builders/IOUnitConfigBuilder.js +0 -54
  283. package/dist/js/units/builders/UnitConfigBuilder.js +0 -85
  284. package/dist/js/units/builders/index.js +0 -18
  285. package/dist/js/units/condition.js +0 -52
  286. package/dist/js/units/execution.js +0 -225
  287. package/dist/js/units/io.js +0 -148
  288. package/dist/js/units/map.js +0 -38
  289. package/dist/js/units/processing.js +0 -41
  290. package/dist/js/units/reduce.js +0 -24
  291. package/dist/js/units/subworkflow.js +0 -23
  292. package/dist/js/workflows/create.js +0 -318
  293. package/dist/js/workflows/index.js +0 -113
  294. package/dist/js/workflows/relaxation.js +0 -38
  295. package/src/js/context/context.js +0 -47
  296. package/src/js/context/mixins/ApplicationContextMixin.js +0 -19
  297. package/src/js/context/mixins/JobContextMixin.js +0 -36
  298. package/src/js/context/mixins/MaterialContextMixin.js +0 -41
  299. package/src/js/context/mixins/MaterialsContextMixin.js +0 -18
  300. package/src/js/context/mixins/MaterialsSetContextMixin.js +0 -24
  301. package/src/js/context/mixins/MethodDataContextMixin.js +0 -48
  302. package/src/js/context/mixins/WorkflowContextMixin.js +0 -25
  303. package/src/js/context/providers/BoundaryConditionsFormDataProvider.js +0 -72
  304. package/src/js/context/providers/CollinearMagnetizationContextProvider.js +0 -105
  305. package/src/js/context/providers/HubbardContextProviderLegacy.js +0 -67
  306. package/src/js/context/providers/HubbardJContextProvider.js +0 -65
  307. package/src/js/context/providers/HubbardUContextProvider.js +0 -95
  308. package/src/js/context/providers/HubbardVContextProvider.js +0 -96
  309. package/src/js/context/providers/IonDynamicsContextProvider.js +0 -44
  310. package/src/js/context/providers/MLSettingsContextProvider.js +0 -45
  311. package/src/js/context/providers/MLTrainTestSplitContextProvider.js +0 -43
  312. package/src/js/context/providers/NEBFormDataProvider.js +0 -33
  313. package/src/js/context/providers/NonCollinearMagnetizationContextProvider.js +0 -179
  314. package/src/js/context/providers/PlanewaveCutoffsContextProvider.js +0 -65
  315. package/src/js/context/providers/PointsGridFormDataProvider.js +0 -271
  316. package/src/js/context/providers/PointsPathFormDataProvider.js +0 -163
  317. package/src/js/context/providers/by_application/ExecutableContextProvider.js +0 -17
  318. package/src/js/context/providers/by_application/espresso/QENEBContextProvider.js +0 -58
  319. package/src/js/context/providers/by_application/espresso/QEPWXContextProvider.js +0 -168
  320. package/src/js/context/providers/by_application/nwchem/NWChemTotalEnergyContextProvider.js +0 -89
  321. package/src/js/context/providers/by_application/vasp/VASPContextProvider.js +0 -58
  322. package/src/js/context/providers/by_application/vasp/VASPNEBContextProvider.js +0 -48
  323. package/src/js/context/providers/settings.js +0 -38
  324. package/src/js/context/providers.js +0 -140
  325. package/src/js/index.js +0 -57
  326. package/src/js/patch.js +0 -12
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  329. package/src/js/subworkflows/convergence/non_uniform_kgrid.js +0 -28
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  333. package/src/js/subworkflows/create.js +0 -220
  334. package/src/js/subworkflows/dynamic/espresso/getQpointIrrep.js +0 -35
  335. package/src/js/subworkflows/dynamic/index.js +0 -8
  336. package/src/js/subworkflows/dynamic/surfaceEnergy.js +0 -124
  337. package/src/js/subworkflows/index.js +0 -2
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  345. package/src/js/units/builders/IOUnitConfigBuilder.js +0 -53
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  361. package/src/js/workflows/workflow.js +0 -388
@@ -1,187 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.NonCollinearMagnetizationContextProvider = 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 NonCollinearMagnetizationContextProvider extends _ade.JSONSchemaFormDataProvider {
16
- constructor(config) {
17
- super(config);
18
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/non-collinear-magnetization-context-provider");
19
- this.initMaterialContextMixin();
20
- this.isStartingMagnetization = _lodash.default.get(this.data, "isStartingMagnetization", true);
21
- this.isConstrainedMagnetization = _lodash.default.get(this.data, "isConstrainedMagnetization", false);
22
- this.isExistingChargeDensity = _lodash.default.get(this.data, "isExistingChargeDensity", false);
23
- this.isArbitrarySpinDirection = _lodash.default.get(this.data, "isArbitrarySpinDirection", false);
24
- this.isFixedMagnetization = _lodash.default.get(this.data, "isFixedMagnetization", false);
25
- this.constrainedMagnetization = _lodash.default.get(this.data, "constrainedMagnetization", {});
26
- }
27
- get uniqueElementsWithLabels() {
28
- const elementsWithLabelsArray = this.material?.Basis?.elementsWithLabelsArray || [];
29
- return [...new Set(elementsWithLabelsArray)];
30
- }
31
- get defaultData() {
32
- const startingMagnetization = this.uniqueElementsWithLabels.map((element, index) => {
33
- return {
34
- index: index + 1,
35
- atomicSpecies: element,
36
- value: 0.0
37
- };
38
- });
39
- const spinAngles = this.uniqueElementsWithLabels.map((element, index) => {
40
- return {
41
- index: index + 1,
42
- atomicSpecies: element,
43
- angle1: 0.0,
44
- angle2: 0.0
45
- };
46
- });
47
- return {
48
- isExistingChargeDensity: false,
49
- isStartingMagnetization: true,
50
- isConstrainedMagnetization: false,
51
- isArbitrarySpinAngle: false,
52
- isFixedMagnetization: false,
53
- lforcet: true,
54
- spinAngles,
55
- startingMagnetization,
56
- constrainedMagnetization: {
57
- lambda: 0.0,
58
- constrainType: "atomic direction"
59
- },
60
- fixedMagnetization: {
61
- x: 0.0,
62
- y: 0.0,
63
- z: 0.0
64
- }
65
- };
66
- }
67
- get uiSchemaStyled() {
68
- return {
69
- isExistingChargeDensity: {},
70
- lforcet: {
71
- "ui:readonly": !this.isExistingChargeDensity,
72
- "ui:widget": "radio",
73
- "ui:options": {
74
- inline: true
75
- }
76
- },
77
- isArbitrarySpinDirection: {},
78
- spinAngles: {
79
- items: {
80
- atomicSpecies: {
81
- ...this.defaultFieldStyles,
82
- "ui:readonly": true
83
- },
84
- angle1: this.defaultFieldStyles,
85
- angle2: this.defaultFieldStyles
86
- },
87
- "ui:readonly": !this.isArbitrarySpinDirection,
88
- "ui:options": {
89
- addable: false,
90
- orderable: false,
91
- removable: false
92
- }
93
- },
94
- isStartingMagnetization: {},
95
- startingMagnetization: {
96
- items: {
97
- atomicSpecies: {
98
- ...this.defaultFieldStyles,
99
- "ui:readonly": true
100
- },
101
- value: {
102
- "ui:classNames": "col-xs-6"
103
- }
104
- },
105
- "ui:readonly": !this.isStartingMagnetization,
106
- "ui:options": {
107
- addable: false,
108
- orderable: false,
109
- removable: false
110
- }
111
- },
112
- isConstrainedMagnetization: {},
113
- constrainedMagnetization: {
114
- constrainType: this.defaultFieldStyles,
115
- lambda: this.defaultFieldStyles,
116
- "ui:readonly": !this.isConstrainedMagnetization
117
- },
118
- isFixedMagnetization: {
119
- "ui:readonly": !(this.isConstrainedMagnetization && this.constrainedMagnetization?.constrainType === "total")
120
- },
121
- fixedMagnetization: {
122
- x: this.defaultFieldStyles,
123
- y: this.defaultFieldStyles,
124
- z: this.defaultFieldStyles,
125
- "ui:readonly": !(this.isFixedMagnetization && this.isConstrainedMagnetization && this.constrainedMagnetization?.constrainType === "total")
126
- }
127
- };
128
- }
129
- get jsonSchemaPatchConfig() {
130
- return {
131
- isExistingChargeDensity: {
132
- default: false
133
- },
134
- isStartingMagnetization: {
135
- default: true
136
- },
137
- isArbitrarySpinAngle: {
138
- default: false
139
- },
140
- isConstrainedMagnetization: {
141
- default: false
142
- },
143
- isFixedMagnetization: {
144
- default: true
145
- },
146
- startingMagnetization: {
147
- minItems: this.uniqueElementsWithLabels.length,
148
- maxItems: this.uniqueElementsWithLabels.length
149
- },
150
- "startingMagnetization.items.properties.value": {
151
- default: 0.0,
152
- minimum: -1.0,
153
- maximum: 1.0
154
- },
155
- spinAngles: {
156
- minItems: this.uniqueElementsWithLabels.length,
157
- maxItems: this.uniqueElementsWithLabels.length
158
- },
159
- "spinAngles.items.properties.angle1": {
160
- default: 0.0
161
- },
162
- "spinAngles.items.properties.angle2": {
163
- default: 0.0
164
- },
165
- "constrainedMagnetization.properties.constrainType": {
166
- default: "atomic direction"
167
- },
168
- "constrainedMagnetization.properties.lambda": {
169
- default: 0.0
170
- },
171
- "fixedMagnetization.properties.x": {
172
- default: 0.0
173
- },
174
- "fixedMagnetization.properties.y": {
175
- default: 0.0
176
- },
177
- "fixedMagnetization.properties.z": {
178
- default: 0.0
179
- }
180
- };
181
- }
182
- get jsonSchema() {
183
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
184
- }
185
- }
186
- exports.NonCollinearMagnetizationContextProvider = NonCollinearMagnetizationContextProvider;
187
- (0, _MaterialContextMixin.materialContextMixin)(NonCollinearMagnetizationContextProvider.prototype);
@@ -1,67 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.PlanewaveCutoffsContextProvider = 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
- const cutoffConfig = {
15
- vasp: {},
16
- // assuming default cutoffs for VASP
17
- espresso: {
18
- // assuming the default GBRV set of pseudopotentials is used
19
- wavefunction: 40,
20
- density: 200
21
- }
22
- };
23
- class PlanewaveCutoffsContextProvider extends _ade.ContextProvider {
24
- constructor(config) {
25
- super(config);
26
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/planewave-cutoffs-context-provider");
27
- this.initApplicationContextMixin();
28
- }
29
-
30
- // eslint-disable-next-line class-methods-use-this
31
- get uiSchema() {
32
- return {
33
- wavefunction: {},
34
- density: {}
35
- };
36
- }
37
- get defaultData() {
38
- return {
39
- wavefunction: this.defaultECUTWFC,
40
- density: this.defaultECUTRHO
41
- };
42
- }
43
- get jsonSchemaPatchConfig() {
44
- return {
45
- wavefunction: {
46
- default: this.defaultData.wavefunction
47
- },
48
- density: {
49
- default: this.defaultData.density
50
- }
51
- };
52
- }
53
- get _cutoffConfigPerApplication() {
54
- return cutoffConfig[this.application.name];
55
- }
56
- get defaultECUTWFC() {
57
- return this._cutoffConfigPerApplication.wavefunction || null;
58
- }
59
- get defaultECUTRHO() {
60
- return this._cutoffConfigPerApplication.density || null;
61
- }
62
- get jsonSchema() {
63
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
64
- }
65
- }
66
- exports.PlanewaveCutoffsContextProvider = PlanewaveCutoffsContextProvider;
67
- (0, _ApplicationContextMixin.applicationContextMixin)(PlanewaveCutoffsContextProvider.prototype);
@@ -1,263 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.PointsGridFormDataProvider = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _constants = require("@mat3ra/code/dist/js/constants");
9
- var _math = require("@mat3ra/code/dist/js/math");
10
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
11
- var _made = require("@mat3ra/made");
12
- var _lodash = _interopRequireDefault(require("lodash"));
13
- var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
14
- var _settings = require("./settings");
15
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
16
- 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; }
17
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
18
- 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); }
19
- class PointsGridFormDataProvider extends _ade.JSONSchemaFormDataProvider {
20
- constructor(config) {
21
- super(config);
22
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/points-grid-data-provider");
23
- this.initMaterialContextMixin();
24
- this._divisor = config.divisor || 1; // KPPRA will be divided by this number
25
- this.reciprocalLattice = new _made.Made.ReciprocalLattice(this.material.lattice);
26
- this.dimensions = _lodash.default.get(this.data, "dimensions") || this._defaultDimensions;
27
- this.shifts = _lodash.default.get(this.data, "shifts") || this._defaultShifts;
28
-
29
- // init class fields from data (as constructed from context in parent)
30
- this.gridMetricType = _lodash.default.get(this.data, "gridMetricType") || "KPPRA";
31
- this.gridMetricValue = _lodash.default.get(this.data, "gridMetricValue") || this._getDefaultGridMetricValue("KPPRA");
32
- this.preferGridMetric = _lodash.default.get(this.data, "preferGridMetric", false);
33
- this._metricDescription = {
34
- KPPRA: `${this.name[0].toUpperCase()}PPRA (${this.name[0]}pt per reciprocal atom)`,
35
- // KPPRA or QPPRA
36
- spacing: "grid spacing"
37
- };
38
- this.defaultClassNames = "col-xs-12 col-sm-6 col-md-3 col-lg-2";
39
- }
40
-
41
- // eslint-disable-next-line class-methods-use-this
42
- getDefaultShift() {
43
- return 0;
44
- }
45
- get _defaultDimensions() {
46
- return this.calculateDimensions({
47
- gridMetricType: "KPPRA",
48
- gridMetricValue: this._getDefaultGridMetricValue("KPPRA")
49
- });
50
- }
51
- get _defaultShifts() {
52
- return Array(3).fill(this.getDefaultShift());
53
- }
54
- _getDefaultGridMetricValue(metric) {
55
- switch (metric) {
56
- case "KPPRA":
57
- return Math.floor(_settings.globalSettings.defaultKPPRA / this._divisor);
58
- case "spacing":
59
- return 0.3;
60
- default:
61
- console.error("Metric type not recognized!");
62
- return 1;
63
- }
64
- }
65
- get _defaultData() {
66
- return {
67
- dimensions: this._defaultDimensions,
68
- shifts: this._defaultShifts,
69
- gridMetricType: "KPPRA",
70
- gridMetricValue: this._getDefaultGridMetricValue("KPPRA"),
71
- preferGridMetric: false,
72
- reciprocalVectorRatios: this.reciprocalVectorRatios
73
- };
74
- }
75
- get _defaultDataWithMaterial() {
76
- const {
77
- gridMetricType,
78
- gridMetricValue
79
- } = this;
80
- // if `data` is present and material is updated, prioritize `data` when `preferGridMetric` is not set
81
- return this.preferGridMetric ? {
82
- dimensions: this.calculateDimensions({
83
- gridMetricType,
84
- gridMetricValue
85
- }),
86
- shifts: this._defaultShifts
87
- } : this.data || this._defaultData;
88
- }
89
- get defaultData() {
90
- return this.material ? this._defaultDataWithMaterial : this._defaultData;
91
- }
92
- get reciprocalVectorRatios() {
93
- return this.reciprocalLattice.reciprocalVectorRatios.map(r => Number(_math.math.numberToPrecision(r, 3)));
94
- }
95
- get jsonSchemaPatchConfig() {
96
- // Helper function to create vector schema with defaults
97
- const vector_ = (defaultValue, isStringType = false) => {
98
- const isArray = Array.isArray(defaultValue);
99
- return {
100
- type: "array",
101
- items: {
102
- type: isStringType ? "string" : "number",
103
- ...(isArray ? {} : {
104
- default: defaultValue
105
- })
106
- },
107
- minItems: 3,
108
- maxItems: 3,
109
- ...(isArray ? {
110
- default: defaultValue
111
- } : {})
112
- };
113
- };
114
- return {
115
- dimensions: vector_(this._defaultDimensions, this.isUsingJinjaVariables),
116
- shifts: vector_(this.getDefaultShift()),
117
- reciprocalVectorRatios: vector_(this.reciprocalVectorRatios),
118
- gridMetricType: {
119
- default: "KPPRA"
120
- },
121
- description: `3D grid with shifts. Default min value for ${this._metricDescription[this.gridMetricType]} is ${this._getDefaultGridMetricValue(this.gridMetricType)}.`,
122
- required: ["dimensions", "shifts"],
123
- dependencies: {
124
- gridMetricType: {
125
- oneOf: [{
126
- properties: {
127
- gridMetricType: {
128
- enum: ["KPPRA"]
129
- },
130
- gridMetricValue: {
131
- type: "integer",
132
- minimum: 1,
133
- title: "Value",
134
- default: this.gridMetricValue
135
- },
136
- preferGridMetric: {
137
- type: "boolean",
138
- title: "prefer KPPRA",
139
- default: this.preferGridMetric
140
- }
141
- }
142
- }, {
143
- properties: {
144
- gridMetricType: {
145
- enum: ["spacing"]
146
- },
147
- gridMetricValue: {
148
- type: "number",
149
- minimum: 0,
150
- title: "Value [1/Å]",
151
- default: this.gridMetricValue
152
- },
153
- preferGridMetric: {
154
- type: "boolean",
155
- title: "prefer spacing",
156
- default: this.preferGridMetric
157
- }
158
- }
159
- }]
160
- }
161
- }
162
- };
163
- }
164
- get jsonSchema() {
165
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
166
- }
167
- get uiSchema() {
168
- const _arraySubStyle = (emptyValue = 0) => {
169
- return {
170
- "ui:options": {
171
- addable: false,
172
- orderable: false,
173
- removable: false
174
- },
175
- items: {
176
- "ui:disabled": this.preferGridMetric,
177
- // TODO: extract the actual current values from context
178
- "ui:placeholder": "1",
179
- "ui:emptyValue": emptyValue,
180
- "ui:label": false
181
- }
182
- };
183
- };
184
- return {
185
- dimensions: _arraySubStyle(1),
186
- shifts: _arraySubStyle(0),
187
- gridMetricType: {
188
- "ui:title": "Grid Metric"
189
- },
190
- gridMetricValue: {
191
- "ui:disabled": !this.preferGridMetric,
192
- "ui:emptyValue": this.gridMetricValue,
193
- "ui:placeholder": this.gridMetricValue.toString() // make string to prevent prop type error
194
- },
195
- preferGridMetric: {
196
- "ui:emptyValue": true,
197
- "ui:disabled": this.isUsingJinjaVariables
198
- },
199
- reciprocalVectorRatios: {
200
- "ui:title": "reciprocal vector ratios",
201
- "ui:orderable": false,
202
- "ui:removable": false,
203
- "ui:readonly": true,
204
- items: {
205
- "ui:label": false
206
- }
207
- }
208
- };
209
- }
210
- _getDimensionsFromKPPRA(KPPRA) {
211
- const nAtoms = this.material ? this.material.Basis.nAtoms : 1;
212
- return this.reciprocalLattice.getDimensionsFromPointsCount(KPPRA / nAtoms);
213
- }
214
- _getKPPRAFromDimensions(dimensions) {
215
- const nAtoms = this.material ? this.material.Basis.nAtoms : 1;
216
- return dimensions.reduce((a, b) => a * b) * nAtoms;
217
- }
218
- static _canTransform(data) {
219
- return data.preferGridMetric && data.gridMetricType && data.gridMetricValue || !data.preferGridMetric && data.dimensions.every(d => typeof d === "number");
220
- }
221
- calculateDimensions({
222
- gridMetricType,
223
- gridMetricValue,
224
- units = _constants.units.angstrom
225
- }) {
226
- switch (gridMetricType) {
227
- case "KPPRA":
228
- return this._getDimensionsFromKPPRA(gridMetricValue);
229
- case "spacing":
230
- return this.reciprocalLattice.getDimensionsFromSpacing(gridMetricValue, units);
231
- default:
232
- return [1, 1, 1];
233
- }
234
- }
235
- calculateGridMetric({
236
- gridMetricType,
237
- dimensions,
238
- units = _constants.units.angstrom
239
- }) {
240
- switch (gridMetricType) {
241
- case "KPPRA":
242
- return this._getKPPRAFromDimensions(dimensions);
243
- case "spacing":
244
- return _lodash.default.round(this.reciprocalLattice.getSpacingFromDimensions(dimensions, units), 3);
245
- default:
246
- return 1;
247
- }
248
- }
249
- transformData(data) {
250
- if (!this.constructor._canTransform(data)) {
251
- return data;
252
- }
253
- // dimensions are calculated from grid metric or vice versa
254
- if (data.preferGridMetric) {
255
- data.dimensions = this.calculateDimensions(data);
256
- } else {
257
- data.gridMetricValue = this.calculateGridMetric(data);
258
- }
259
- return data;
260
- }
261
- }
262
- exports.PointsGridFormDataProvider = PointsGridFormDataProvider;
263
- (0, _MaterialContextMixin.materialContextMixin)(PointsGridFormDataProvider.prototype);
@@ -1,147 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.PointsPathFormDataProvider = exports.ExplicitPointsPathFormDataProvider = exports.ExplicitPointsPath2PIBAFormDataProvider = void 0;
7
- var _ade = require("@mat3ra/ade");
8
- var _math = require("@mat3ra/code/dist/js/math");
9
- var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
10
- var _made = require("@mat3ra/made");
11
- var _underscore = _interopRequireDefault(require("underscore.string"));
12
- var _ApplicationContextMixin = require("../mixins/ApplicationContextMixin");
13
- var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
14
- function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
15
- 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; }
16
- function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
17
- 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); } /* eslint-disable max-classes-per-file */ /* eslint react/prop-types: 0 */
18
- const defaultPoint = "Г";
19
- const defaultSteps = 10;
20
- class PointsPathFormDataProvider extends _ade.JSONSchemaFormDataProvider {
21
- constructor(config) {
22
- super(config);
23
- _defineProperty(this, "jsonSchemaId", "context-providers-directory/points-path-data-provider");
24
- this.initMaterialContextMixin();
25
- this.initApplicationContextMixin();
26
- this.reciprocalLattice = new _made.Made.ReciprocalLattice(this.material.lattice);
27
- this.symmetryPoints = this.symmetryPointsFromMaterial;
28
- }
29
- get isEditedIsSetToFalseOnMaterialUpdate() {
30
- return this.isMaterialUpdated || this.isMaterialCreatedDefault;
31
- }
32
- get defaultData() {
33
- return this.reciprocalLattice.defaultKpointPath;
34
- }
35
- get symmetryPointsFromMaterial() {
36
- return this.reciprocalLattice.symmetryPoints;
37
- }
38
- get jsonSchemaPatchConfig() {
39
- const points = [].concat(this.symmetryPoints).map(x => x.point);
40
- return {
41
- "items.properties.point": {
42
- default: defaultPoint,
43
- enum: points
44
- },
45
- "items.properties.steps": {
46
- default: defaultSteps
47
- }
48
- };
49
- }
50
- get jsonSchema() {
51
- return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
52
- }
53
-
54
- // eslint-disable-next-line class-methods-use-this
55
- get uiSchema() {
56
- return {
57
- items: {}
58
- };
59
- }
60
- get uiSchemaStyled() {
61
- return {
62
- items: {
63
- point: this.defaultFieldStyles,
64
- steps: this.defaultFieldStyles
65
- }
66
- };
67
- }
68
-
69
- // eslint-disable-next-line class-methods-use-this
70
- get templates() {
71
- return {};
72
- }
73
- getBrillouinZoneImageComponent(title) {
74
- const hasRequiredFn = typeof this.material.getBrillouinZoneImageComponent === "function";
75
- if (!hasRequiredFn) {
76
- console.log("PointsPathFormDataProvider: Material class has no function" + " 'getBrillouinZoneImageComponent'! Returning empty Object instead.");
77
- return null;
78
- }
79
- return this.material.getBrillouinZoneImageComponent(title);
80
- }
81
- get useExplicitPath() {
82
- return this.application.name === "vasp";
83
- }
84
-
85
- // override yieldData to avoid storing explicit path in saved context
86
- yieldDataForRendering() {
87
- return this.yieldData(this.useExplicitPath);
88
- }
89
- transformData(path = [], useExplicitPath = false) {
90
- const rawData = path.map(p => {
91
- const point = this.symmetryPoints.find(sp => sp.point === p.point);
92
- return {
93
- ...p,
94
- coordinates: point.coordinates
95
- };
96
- });
97
- const processedData = useExplicitPath ? this._convertToExplicitPath(rawData) : rawData;
98
- // make coordinates into string and add formatting
99
- return processedData.map(p => {
100
- const coordinates = this.is2PIBA ? this.get2PIBACoordinates(p.coordinates) : p.coordinates;
101
- p.coordinates = coordinates.map(c => _underscore.default.sprintf("%14.9f", c));
102
- return p;
103
- });
104
- }
105
- get2PIBACoordinates(point) {
106
- return this.reciprocalLattice.getCartesianCoordinates(point);
107
- }
108
-
109
- // Initially, path contains symmetry points with steps counts.
110
- // This function explicitly calculates each point between symmetry points by step counts.
111
- // eslint-disable-next-line class-methods-use-this
112
- _convertToExplicitPath(path) {
113
- const points = [];
114
- for (let i = 0; i < path.length - 1; i++) {
115
- const startPoint = path[i];
116
- const endPoint = path[i + 1];
117
- const middlePoints = _math.math.calculateSegmentsBetweenPoints3D(startPoint.coordinates, endPoint.coordinates, startPoint.steps);
118
- points.push(startPoint.coordinates);
119
- points.push(...middlePoints);
120
- // Include endPoint into path for the last section, otherwise it will be included by next loop iteration
121
- if (path.length - 2 === i) points.push(endPoint.coordinates);
122
- }
123
- return points.map(x => {
124
- return {
125
- coordinates: x,
126
- steps: 1
127
- };
128
- });
129
- }
130
- }
131
- exports.PointsPathFormDataProvider = PointsPathFormDataProvider;
132
- class ExplicitPointsPathFormDataProvider extends PointsPathFormDataProvider {
133
- // eslint-disable-next-line class-methods-use-this
134
- get useExplicitPath() {
135
- return true;
136
- }
137
- }
138
- exports.ExplicitPointsPathFormDataProvider = ExplicitPointsPathFormDataProvider;
139
- class ExplicitPointsPath2PIBAFormDataProvider extends ExplicitPointsPathFormDataProvider {
140
- // eslint-disable-next-line class-methods-use-this
141
- get is2PIBA() {
142
- return true;
143
- }
144
- }
145
- exports.ExplicitPointsPath2PIBAFormDataProvider = ExplicitPointsPath2PIBAFormDataProvider;
146
- (0, _MaterialContextMixin.materialContextMixin)(PointsPathFormDataProvider.prototype);
147
- (0, _ApplicationContextMixin.applicationContextMixin)(PointsPathFormDataProvider.prototype);
@@ -1,25 +0,0 @@
1
- "use strict";
2
-
3
- Object.defineProperty(exports, "__esModule", {
4
- value: true
5
- });
6
- exports.default = 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 ExecutableContextProvider extends _ade.ContextProvider {
14
- constructor(config) {
15
- super({
16
- ...config,
17
- domain: "executable"
18
- });
19
- _defineProperty(this, "jsonSchemaId", "context-provider");
20
- }
21
- get jsonSchema() {
22
- return _JSONSchemasInterface.default.getSchemaById(this.jsonSchemaId);
23
- }
24
- }
25
- exports.default = ExecutableContextProvider;