@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
  350. package/src/js/units/index.js +0 -25
  351. package/src/js/units/io.js +0 -163
  352. package/src/js/units/map.js +0 -33
  353. package/src/js/units/processing.js +0 -39
  354. package/src/js/units/reduce.js +0 -17
  355. package/src/js/units/subworkflow.js +0 -15
  356. package/src/js/utils.js +0 -73
  357. package/src/js/workflows/create.js +0 -227
  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
@@ -0,0 +1,171 @@
1
+ import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
2
+ import type { GridContextItemSchema, PointsGridDataProviderSchema } from "@mat3ra/esse/dist/js/types";
3
+ import type { JSONSchema7 } from "json-schema";
4
+ import { type MaterialContextMixin, type MaterialExternalContext } from "../../mixins/MaterialContextMixin";
5
+ import type { JinjaExternalContext } from "../base/JSONSchemaDataProvider";
6
+ import JSONSchemaFormDataProvider from "../base/JSONSchemaFormDataProvider";
7
+ type Schema = GridContextItemSchema;
8
+ type Data = PointsGridDataProviderSchema;
9
+ export type ExternalContext = JinjaExternalContext & MaterialExternalContext;
10
+ type Base = typeof JSONSchemaFormDataProvider<Schema, ExternalContext> & Constructor<MaterialContextMixin>;
11
+ type GridMetricType = Data["gridMetricType"];
12
+ declare const PointsGridFormDataProvider_base: Base;
13
+ declare abstract class PointsGridFormDataProvider<N extends Schema["name"]> extends PointsGridFormDataProvider_base {
14
+ abstract readonly name: N;
15
+ readonly domain: "important";
16
+ readonly entityName: "unit";
17
+ readonly jsonSchemaId = "context-providers-directory/points-grid-data-provider";
18
+ dimensions: Data["dimensions"];
19
+ shifts: Data["shifts"];
20
+ private reciprocalLattice;
21
+ private gridMetricType;
22
+ private gridMetricValue;
23
+ private preferGridMetric;
24
+ private defaultDimensions;
25
+ private reciprocalVectorRatios;
26
+ readonly divisor: number;
27
+ protected defaultMetric: {
28
+ type: GridMetricType;
29
+ value: number;
30
+ };
31
+ abstract readonly jsonSchema: JSONSchema7;
32
+ constructor(contextItem: Partial<Schema>, externalContext: ExternalContext, divisor: number);
33
+ private initInstanceFields;
34
+ private getDefaultGridMetricValue;
35
+ private resolveGridMetricValue;
36
+ getData(): Data;
37
+ getDefaultData(): PointsGridDataProviderSchema;
38
+ protected get jsonSchemaPatchConfig(): {
39
+ dimensions: {
40
+ default?: any[] | undefined;
41
+ type: string;
42
+ items: {
43
+ default?: string | number | readonly number[] | readonly string[] | undefined;
44
+ type: string;
45
+ };
46
+ minItems: number;
47
+ maxItems: number;
48
+ };
49
+ shifts: {
50
+ default?: any[] | undefined;
51
+ type: string;
52
+ items: {
53
+ default?: string | number | readonly number[] | readonly string[] | undefined;
54
+ type: string;
55
+ };
56
+ minItems: number;
57
+ maxItems: number;
58
+ };
59
+ reciprocalVectorRatios: {
60
+ default?: any[] | undefined;
61
+ type: string;
62
+ items: {
63
+ default?: string | number | readonly number[] | readonly string[] | undefined;
64
+ type: string;
65
+ };
66
+ minItems: number;
67
+ maxItems: number;
68
+ };
69
+ gridMetricType: {
70
+ default: "KPPRA" | "spacing";
71
+ };
72
+ description: string;
73
+ required: string[];
74
+ dependencies: {
75
+ gridMetricType: {
76
+ oneOf: ({
77
+ properties: {
78
+ gridMetricType: {
79
+ enum: string[];
80
+ };
81
+ gridMetricValue: {
82
+ type: string;
83
+ minimum: number;
84
+ title: string;
85
+ default: number;
86
+ exclusiveMinimum?: undefined;
87
+ };
88
+ preferGridMetric: {
89
+ type: string;
90
+ title: string;
91
+ default: boolean;
92
+ };
93
+ };
94
+ } | {
95
+ properties: {
96
+ gridMetricType: {
97
+ enum: string[];
98
+ };
99
+ gridMetricValue: {
100
+ type: string;
101
+ exclusiveMinimum: number;
102
+ title: string;
103
+ default: number;
104
+ minimum?: undefined;
105
+ };
106
+ preferGridMetric: {
107
+ type: string;
108
+ title: string;
109
+ default: boolean;
110
+ };
111
+ };
112
+ })[];
113
+ };
114
+ };
115
+ };
116
+ /** Prefer persisted `data` — `setData` runs before React re-inits the provider on render. */
117
+ private get preferGridMetricForUi();
118
+ get uiSchema(): {
119
+ dimensions: {
120
+ readonly "ui:options": {
121
+ readonly addable: false;
122
+ readonly orderable: false;
123
+ readonly removable: false;
124
+ };
125
+ readonly items: {
126
+ readonly "ui:disabled": boolean;
127
+ readonly "ui:placeholder": "1";
128
+ readonly "ui:emptyValue": number;
129
+ readonly "ui:label": false;
130
+ };
131
+ };
132
+ shifts: {
133
+ readonly "ui:options": {
134
+ readonly addable: false;
135
+ readonly orderable: false;
136
+ readonly removable: false;
137
+ };
138
+ readonly items: {
139
+ readonly "ui:disabled": boolean;
140
+ readonly "ui:placeholder": "1";
141
+ readonly "ui:emptyValue": number;
142
+ readonly "ui:label": false;
143
+ };
144
+ };
145
+ gridMetricType: {
146
+ "ui:title": string;
147
+ };
148
+ gridMetricValue: {
149
+ "ui:disabled": boolean;
150
+ "ui:emptyValue": number;
151
+ "ui:placeholder": string;
152
+ };
153
+ preferGridMetric: {
154
+ "ui:emptyValue": boolean;
155
+ "ui:disabled": boolean;
156
+ };
157
+ reciprocalVectorRatios: {
158
+ "ui:title": string;
159
+ "ui:orderable": boolean;
160
+ "ui:removable": boolean;
161
+ "ui:readonly": boolean;
162
+ items: {
163
+ "ui:label": boolean;
164
+ };
165
+ };
166
+ };
167
+ private calculateDimensions;
168
+ private calculateGridMetric;
169
+ setData(data: Data): void;
170
+ }
171
+ export default PointsGridFormDataProvider;
@@ -0,0 +1,270 @@
1
+ "use strict";
2
+ var __importDefault = (this && this.__importDefault) || function (mod) {
3
+ return (mod && mod.__esModule) ? mod : { "default": mod };
4
+ };
5
+ Object.defineProperty(exports, "__esModule", { value: true });
6
+ const constants_1 = require("@mat3ra/code/dist/js/constants");
7
+ const math_1 = require("@mat3ra/code/dist/js/math");
8
+ const made_1 = require("@mat3ra/made");
9
+ const MaterialContextMixin_1 = __importDefault(require("../../mixins/MaterialContextMixin"));
10
+ const JSONSchemaFormDataProvider_1 = __importDefault(require("../base/JSONSchemaFormDataProvider"));
11
+ const settings_1 = require("../settings");
12
+ const vector = (defaultValue, isStringType = false) => {
13
+ const isArray = Array.isArray(defaultValue);
14
+ return {
15
+ type: "array",
16
+ items: {
17
+ type: isStringType ? "string" : "number",
18
+ ...(isArray ? {} : { default: defaultValue }),
19
+ },
20
+ minItems: 3,
21
+ maxItems: 3,
22
+ ...(isArray ? { default: defaultValue } : {}),
23
+ };
24
+ };
25
+ const defaultShift = 0;
26
+ const defaultShifts = [defaultShift, defaultShift, defaultShift];
27
+ class PointsGridFormDataProvider extends JSONSchemaFormDataProvider_1.default {
28
+ constructor(contextItem, externalContext, divisor) {
29
+ super(contextItem, externalContext);
30
+ this.domain = "important";
31
+ this.entityName = "unit";
32
+ this.jsonSchemaId = "context-providers-directory/points-grid-data-provider";
33
+ this.divisor = divisor;
34
+ this.initMaterialContextMixin(externalContext);
35
+ this.initInstanceFields();
36
+ }
37
+ initInstanceFields() {
38
+ var _a, _b, _c, _d, _e;
39
+ this.defaultMetric = {
40
+ type: "KPPRA",
41
+ value: this.getDefaultGridMetricValue("KPPRA"),
42
+ };
43
+ this.shifts = ((_a = this.data) === null || _a === void 0 ? void 0 : _a.shifts) || [...defaultShifts];
44
+ this.gridMetricType = ((_b = this.data) === null || _b === void 0 ? void 0 : _b.gridMetricType) || this.defaultMetric.type;
45
+ this.gridMetricValue = ((_c = this.data) === null || _c === void 0 ? void 0 : _c.gridMetricValue) || this.defaultMetric.value;
46
+ this.preferGridMetric = ((_d = this.data) === null || _d === void 0 ? void 0 : _d.preferGridMetric) || false;
47
+ this.reciprocalLattice = new made_1.Made.ReciprocalLattice(this.material.lattice);
48
+ this.defaultDimensions = this.calculateDimensions(this.defaultMetric.type, this.defaultMetric.value);
49
+ this.dimensions = ((_e = this.data) === null || _e === void 0 ? void 0 : _e.dimensions) || this.defaultDimensions;
50
+ this.reciprocalVectorRatios = this.reciprocalLattice.reciprocalVectorRatios.map((r) => Number(math_1.math.numberToPrecision(r, 3)));
51
+ }
52
+ // TODO: move default values to be extracted from ESSE
53
+ getDefaultGridMetricValue(metric) {
54
+ switch (metric) {
55
+ case "KPPRA":
56
+ if (!settings_1.globalSettings.defaultKPPRA) {
57
+ throw new Error("globalSettings.defaultKPPRA is not set");
58
+ }
59
+ return Math.floor(settings_1.globalSettings.defaultKPPRA / this.divisor);
60
+ case "spacing":
61
+ return 0.3;
62
+ default:
63
+ console.error("Metric type not recognized!");
64
+ return -1;
65
+ }
66
+ }
67
+ resolveGridMetricValue(gridMetricType, gridMetricValue) {
68
+ const isValid = gridMetricType === "KPPRA" ? gridMetricValue >= 1 : gridMetricValue > 0;
69
+ return isValid ? gridMetricValue : this.getDefaultGridMetricValue(gridMetricType);
70
+ }
71
+ getData() {
72
+ const data = super.getData();
73
+ const { preferGridMetric, gridMetricType, gridMetricValue } = data;
74
+ if (!preferGridMetric || !gridMetricType) {
75
+ return data;
76
+ }
77
+ const effectiveValue = this.resolveGridMetricValue(gridMetricType, gridMetricValue);
78
+ return {
79
+ ...data,
80
+ gridMetricValue: effectiveValue,
81
+ dimensions: this.calculateDimensions(gridMetricType, effectiveValue),
82
+ };
83
+ }
84
+ getDefaultData() {
85
+ const defaultData = {
86
+ dimensions: this.defaultDimensions,
87
+ shifts: defaultShifts,
88
+ gridMetricType: this.defaultMetric.type,
89
+ gridMetricValue: this.defaultMetric.value,
90
+ preferGridMetric: false,
91
+ reciprocalVectorRatios: this.reciprocalVectorRatios,
92
+ };
93
+ if (this.material) {
94
+ const { gridMetricType, gridMetricValue } = this;
95
+ // if `data` is present and material is updated, prioritize `data` when `preferGridMetric` is not set
96
+ return this.preferGridMetric
97
+ ? {
98
+ dimensions: this.calculateDimensions(gridMetricType, gridMetricValue),
99
+ shifts: defaultShifts,
100
+ gridMetricType,
101
+ gridMetricValue,
102
+ }
103
+ : this.data || defaultData;
104
+ }
105
+ return defaultData;
106
+ }
107
+ get jsonSchemaPatchConfig() {
108
+ var _a;
109
+ const metricDescription = {
110
+ KPPRA: `${this.name.toUpperCase()}PPRA (${this.name}pt per reciprocal atom)`, // KPPRA or QPPRA
111
+ spacing: "grid spacing",
112
+ };
113
+ const gridMetricType = ((_a = this.data) === null || _a === void 0 ? void 0 : _a.gridMetricType) || this.defaultMetric.type;
114
+ return {
115
+ dimensions: vector(this.defaultDimensions, this.isUsingJinjaVariables),
116
+ shifts: vector(defaultShifts),
117
+ reciprocalVectorRatios: vector(this.reciprocalVectorRatios),
118
+ gridMetricType: { default: this.defaultMetric.type },
119
+ description: `3D grid with shifts. Default min value for ${metricDescription[gridMetricType]} is ${this.getDefaultGridMetricValue(gridMetricType)}.`,
120
+ required: ["dimensions", "shifts"],
121
+ dependencies: {
122
+ gridMetricType: {
123
+ oneOf: [
124
+ {
125
+ properties: {
126
+ gridMetricType: { enum: ["KPPRA"] },
127
+ gridMetricValue: {
128
+ type: "integer",
129
+ minimum: 1,
130
+ title: "Value",
131
+ default: this.gridMetricValue,
132
+ },
133
+ preferGridMetric: {
134
+ type: "boolean",
135
+ title: "prefer KPPRA",
136
+ default: this.preferGridMetric,
137
+ },
138
+ },
139
+ },
140
+ {
141
+ properties: {
142
+ gridMetricType: { enum: ["spacing"] },
143
+ gridMetricValue: {
144
+ type: "number",
145
+ exclusiveMinimum: 0,
146
+ title: "Value [1/Å]",
147
+ default: this.gridMetricValue,
148
+ },
149
+ preferGridMetric: {
150
+ type: "boolean",
151
+ title: "prefer spacing",
152
+ default: this.preferGridMetric,
153
+ },
154
+ },
155
+ },
156
+ ],
157
+ },
158
+ },
159
+ };
160
+ }
161
+ /** Prefer persisted `data` — `setData` runs before React re-inits the provider on render. */
162
+ get preferGridMetricForUi() {
163
+ var _a, _b;
164
+ return (_b = (_a = this.data) === null || _a === void 0 ? void 0 : _a.preferGridMetric) !== null && _b !== void 0 ? _b : this.preferGridMetric;
165
+ }
166
+ get uiSchema() {
167
+ var _a, _b;
168
+ const preferGridMetric = this.preferGridMetricForUi;
169
+ const gridMetricValueForUi = (_b = (_a = this.data) === null || _a === void 0 ? void 0 : _a.gridMetricValue) !== null && _b !== void 0 ? _b : this.gridMetricValue;
170
+ const arraySubStyle = (emptyValue = 0) => {
171
+ return {
172
+ "ui:options": {
173
+ addable: false,
174
+ orderable: false,
175
+ removable: false,
176
+ },
177
+ items: {
178
+ "ui:disabled": preferGridMetric,
179
+ // TODO: extract the actual current values from context
180
+ "ui:placeholder": "1",
181
+ "ui:emptyValue": emptyValue,
182
+ "ui:label": false,
183
+ },
184
+ };
185
+ };
186
+ return {
187
+ dimensions: arraySubStyle(1),
188
+ shifts: arraySubStyle(0),
189
+ gridMetricType: {
190
+ "ui:title": "Grid Metric",
191
+ },
192
+ gridMetricValue: {
193
+ "ui:disabled": !preferGridMetric,
194
+ "ui:emptyValue": gridMetricValueForUi,
195
+ "ui:placeholder": gridMetricValueForUi.toString(), // make string to prevent prop type error
196
+ },
197
+ preferGridMetric: {
198
+ "ui:emptyValue": true,
199
+ "ui:disabled": this.isUsingJinjaVariables,
200
+ },
201
+ reciprocalVectorRatios: {
202
+ "ui:title": "reciprocal vector ratios",
203
+ "ui:orderable": false,
204
+ "ui:removable": false,
205
+ "ui:readonly": true,
206
+ items: {
207
+ "ui:label": false,
208
+ },
209
+ },
210
+ };
211
+ }
212
+ calculateDimensions(gridMetricType, gridMetricValue) {
213
+ switch (gridMetricType) {
214
+ case "KPPRA": {
215
+ const nAtoms = this.material ? this.material.Basis.nAtoms : 1;
216
+ return this.reciprocalLattice.getDimensionsFromPointsCount(gridMetricValue / nAtoms);
217
+ }
218
+ case "spacing":
219
+ return this.reciprocalLattice.getDimensionsFromSpacing(gridMetricValue, constants_1.Units.angstrom);
220
+ default:
221
+ return [1, 1, 1];
222
+ }
223
+ }
224
+ calculateGridMetric(gridMetricType, dimensions) {
225
+ switch (gridMetricType) {
226
+ case "KPPRA": {
227
+ const nAtoms = this.material ? this.material.Basis.nAtoms : 1;
228
+ return dimensions.reduce((a, b) => a * b) * nAtoms;
229
+ }
230
+ case "spacing":
231
+ return Number(this.reciprocalLattice
232
+ .getSpacingFromDimensions(dimensions, constants_1.Units.angstrom)
233
+ .toFixed(3));
234
+ default:
235
+ return 1;
236
+ }
237
+ }
238
+ setData(data) {
239
+ const { dimensions, gridMetricType, preferGridMetric, gridMetricValue } = data;
240
+ if (preferGridMetric !== undefined) {
241
+ this.preferGridMetric = preferGridMetric;
242
+ }
243
+ if (gridMetricType !== undefined) {
244
+ this.gridMetricType = gridMetricType;
245
+ }
246
+ if (preferGridMetric && gridMetricType) {
247
+ const effectiveValue = this.resolveGridMetricValue(gridMetricType, gridMetricValue);
248
+ this.gridMetricValue = effectiveValue;
249
+ return super.setData({
250
+ ...data,
251
+ gridMetricValue: effectiveValue,
252
+ dimensions: this.calculateDimensions(gridMetricType, effectiveValue),
253
+ });
254
+ }
255
+ if (!preferGridMetric && dimensions.every((d) => typeof d === "number")) {
256
+ const derivedMetric = this.calculateGridMetric(gridMetricType, dimensions);
257
+ this.gridMetricValue = derivedMetric;
258
+ return super.setData({
259
+ ...data,
260
+ gridMetricValue: derivedMetric,
261
+ });
262
+ }
263
+ if (gridMetricValue !== undefined) {
264
+ this.gridMetricValue = gridMetricValue;
265
+ }
266
+ return super.setData(data);
267
+ }
268
+ }
269
+ (0, MaterialContextMixin_1.default)(PointsGridFormDataProvider.prototype);
270
+ exports.default = PointsGridFormDataProvider;
@@ -0,0 +1,13 @@
1
+ import type { GridContextItemSchema } from "@mat3ra/esse/dist/js/types";
2
+ import type { JSONSchema7 } from "json-schema";
3
+ import type { UnitContext } from "../base/ContextProvider";
4
+ import PointsGridFormDataProvider, { type ExternalContext } from "./PointsGridFormDataProvider";
5
+ type Name = "qgrid";
6
+ type Schema = GridContextItemSchema;
7
+ export default class QGridFormDataManager extends PointsGridFormDataProvider<Name> {
8
+ readonly name: "qgrid";
9
+ readonly jsonSchema: JSONSchema7;
10
+ constructor(contextItem: Partial<Schema>, externalContext: ExternalContext);
11
+ static createFromUnitContext(unitContext: UnitContext, externalContext: ExternalContext): QGridFormDataManager;
12
+ }
13
+ export {};
@@ -0,0 +1,23 @@
1
+ "use strict";
2
+ var __importDefault = (this && this.__importDefault) || function (mod) {
3
+ return (mod && mod.__esModule) ? mod : { "default": mod };
4
+ };
5
+ Object.defineProperty(exports, "__esModule", { value: true });
6
+ const JSONSchemasInterface_1 = __importDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
7
+ const PointsGridFormDataProvider_1 = __importDefault(require("./PointsGridFormDataProvider"));
8
+ class QGridFormDataManager extends PointsGridFormDataProvider_1.default {
9
+ constructor(contextItem, externalContext) {
10
+ super(contextItem, externalContext, 5);
11
+ this.name = "qgrid";
12
+ const jsonSchema = JSONSchemasInterface_1.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
13
+ if (!jsonSchema) {
14
+ throw new Error("Failed to get patched JSON schema");
15
+ }
16
+ this.jsonSchema = jsonSchema;
17
+ }
18
+ static createFromUnitContext(unitContext, externalContext) {
19
+ const contextItem = this.findContextItem(unitContext, "qgrid");
20
+ return new QGridFormDataManager(contextItem, externalContext);
21
+ }
22
+ }
23
+ exports.default = QGridFormDataManager;
@@ -0,0 +1,10 @@
1
+ import type { UnitContext } from "../base/ContextProvider";
2
+ import PointsPathFormDataProvider, { type PointsPathFormDataProviderExternalContext } from "./PointsPathFormDataProvider";
3
+ type Name = "explicitKPath2PIBA";
4
+ export default class ExplicitKPath2PIBAFormDataManager extends PointsPathFormDataProvider<Name> {
5
+ readonly name: "explicitKPath2PIBA";
6
+ readonly is2PIBA = true;
7
+ readonly useExplicitPath = true;
8
+ static createFromUnitContext(unitContext: UnitContext, externalContext: PointsPathFormDataProviderExternalContext): ExplicitKPath2PIBAFormDataManager;
9
+ }
10
+ export {};
@@ -0,0 +1,19 @@
1
+ "use strict";
2
+ var __importDefault = (this && this.__importDefault) || function (mod) {
3
+ return (mod && mod.__esModule) ? mod : { "default": mod };
4
+ };
5
+ Object.defineProperty(exports, "__esModule", { value: true });
6
+ const PointsPathFormDataProvider_1 = __importDefault(require("./PointsPathFormDataProvider"));
7
+ class ExplicitKPath2PIBAFormDataManager extends PointsPathFormDataProvider_1.default {
8
+ constructor() {
9
+ super(...arguments);
10
+ this.name = "explicitKPath2PIBA";
11
+ this.is2PIBA = true;
12
+ this.useExplicitPath = true;
13
+ }
14
+ static createFromUnitContext(unitContext, externalContext) {
15
+ const contextItem = this.findContextItem(unitContext, "explicitKPath2PIBA");
16
+ return new ExplicitKPath2PIBAFormDataManager(contextItem, externalContext);
17
+ }
18
+ }
19
+ exports.default = ExplicitKPath2PIBAFormDataManager;
@@ -0,0 +1,9 @@
1
+ import type { UnitContext } from "../base/ContextProvider";
2
+ import PointsPathFormDataProvider, { type PointsPathFormDataProviderExternalContext } from "./PointsPathFormDataProvider";
3
+ type Name = "explicitKPath";
4
+ export default class ExplicitKPathFormDataManager extends PointsPathFormDataProvider<Name> {
5
+ readonly name: "explicitKPath";
6
+ readonly useExplicitPath = true;
7
+ static createFromUnitContext(unitContext: UnitContext, externalContext: PointsPathFormDataProviderExternalContext): ExplicitKPathFormDataManager;
8
+ }
9
+ export {};
@@ -0,0 +1,18 @@
1
+ "use strict";
2
+ var __importDefault = (this && this.__importDefault) || function (mod) {
3
+ return (mod && mod.__esModule) ? mod : { "default": mod };
4
+ };
5
+ Object.defineProperty(exports, "__esModule", { value: true });
6
+ const PointsPathFormDataProvider_1 = __importDefault(require("./PointsPathFormDataProvider"));
7
+ class ExplicitKPathFormDataManager extends PointsPathFormDataProvider_1.default {
8
+ constructor() {
9
+ super(...arguments);
10
+ this.name = "explicitKPath";
11
+ this.useExplicitPath = true;
12
+ }
13
+ static createFromUnitContext(unitContext, externalContext) {
14
+ const contextItem = this.findContextItem(unitContext, "explicitKPath");
15
+ return new ExplicitKPathFormDataManager(contextItem, externalContext);
16
+ }
17
+ }
18
+ exports.default = ExplicitKPathFormDataManager;
@@ -0,0 +1,8 @@
1
+ import type { UnitContext } from "../base/ContextProvider";
2
+ import PointsPathFormDataProvider, { type PointsPathFormDataProviderExternalContext } from "./PointsPathFormDataProvider";
3
+ type Name = "ipath";
4
+ export default class IPathFormDataManager extends PointsPathFormDataProvider<Name> {
5
+ readonly name: "ipath";
6
+ static createFromUnitContext(unitContext: UnitContext, externalContext: PointsPathFormDataProviderExternalContext): IPathFormDataManager;
7
+ }
8
+ export {};
@@ -0,0 +1,17 @@
1
+ "use strict";
2
+ var __importDefault = (this && this.__importDefault) || function (mod) {
3
+ return (mod && mod.__esModule) ? mod : { "default": mod };
4
+ };
5
+ Object.defineProperty(exports, "__esModule", { value: true });
6
+ const PointsPathFormDataProvider_1 = __importDefault(require("./PointsPathFormDataProvider"));
7
+ class IPathFormDataManager extends PointsPathFormDataProvider_1.default {
8
+ constructor() {
9
+ super(...arguments);
10
+ this.name = "ipath";
11
+ }
12
+ static createFromUnitContext(unitContext, externalContext) {
13
+ const contextItem = this.findContextItem(unitContext, "ipath");
14
+ return new IPathFormDataManager(contextItem, externalContext);
15
+ }
16
+ }
17
+ exports.default = IPathFormDataManager;
@@ -0,0 +1,8 @@
1
+ import type { UnitContext } from "../base/ContextProvider";
2
+ import PointsPathFormDataProvider, { type PointsPathFormDataProviderExternalContext } from "./PointsPathFormDataProvider";
3
+ type Name = "kpath";
4
+ export default class KPathFormDataManager extends PointsPathFormDataProvider<Name> {
5
+ readonly name: "kpath";
6
+ static createFromUnitContext(unitContext: UnitContext, externalContext: PointsPathFormDataProviderExternalContext): KPathFormDataManager;
7
+ }
8
+ export {};
@@ -0,0 +1,17 @@
1
+ "use strict";
2
+ var __importDefault = (this && this.__importDefault) || function (mod) {
3
+ return (mod && mod.__esModule) ? mod : { "default": mod };
4
+ };
5
+ Object.defineProperty(exports, "__esModule", { value: true });
6
+ const PointsPathFormDataProvider_1 = __importDefault(require("./PointsPathFormDataProvider"));
7
+ class KPathFormDataManager extends PointsPathFormDataProvider_1.default {
8
+ constructor() {
9
+ super(...arguments);
10
+ this.name = "kpath";
11
+ }
12
+ static createFromUnitContext(unitContext, externalContext) {
13
+ const contextItem = this.findContextItem(unitContext, "kpath");
14
+ return new KPathFormDataManager(contextItem, externalContext);
15
+ }
16
+ }
17
+ exports.default = KPathFormDataManager;
@@ -0,0 +1,40 @@
1
+ import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
2
+ import type { JSONSchema } from "@mat3ra/esse/dist/js/esse/utils";
3
+ import type { PathContextItemSchema, PointsPathDataProviderRenderingSchema, PointsPathDataProviderSchema } from "@mat3ra/esse/dist/js/types";
4
+ import { type ApplicationContextMixin, type ApplicationExternalContext } from "../../mixins/ApplicationContextMixin";
5
+ import { type MaterialContextMixin, type MaterialExternalContext } from "../../mixins/MaterialContextMixin";
6
+ import JSONSchemaDataProvider, { type JinjaExternalContext } from "../base/JSONSchemaDataProvider";
7
+ export type PointsPathFormDataProviderData = PointsPathDataProviderSchema;
8
+ export type PointsPathFormDataProviderRenderingData = PointsPathDataProviderRenderingSchema;
9
+ export type PointsPathFormDataProviderExternalContext = JinjaExternalContext & MaterialExternalContext & ApplicationExternalContext;
10
+ type Data = PointsPathFormDataProviderData;
11
+ type RenderingData = PointsPathFormDataProviderRenderingData;
12
+ type Schema = PathContextItemSchema;
13
+ type ExternalContext = PointsPathFormDataProviderExternalContext;
14
+ type Base = typeof JSONSchemaDataProvider<Schema, ExternalContext, RenderingData> & Constructor<MaterialContextMixin> & Constructor<ApplicationContextMixin>;
15
+ declare const MixinsContextProvider_base: Base;
16
+ declare abstract class MixinsContextProvider extends MixinsContextProvider_base {
17
+ constructor(contextItem: Partial<Schema>, externalContext: ExternalContext);
18
+ }
19
+ declare abstract class PointsPathFormDataProvider<N extends Schema["name"]> extends MixinsContextProvider {
20
+ abstract name: N;
21
+ readonly domain: "important";
22
+ readonly entityName: "unit";
23
+ private reciprocalLattice;
24
+ readonly useExplicitPath: boolean;
25
+ readonly is2PIBA: boolean;
26
+ constructor(config: Partial<Schema>, externalContext: ExternalContext);
27
+ getDefaultData(): Data;
28
+ updateMaterialHash(): void;
29
+ get jsonSchema(): JSONSchema;
30
+ readonly uiSchemaStyled: {
31
+ items: {
32
+ point: {};
33
+ steps: {};
34
+ };
35
+ };
36
+ protected patchForRendering(data: Data): RenderingData;
37
+ private addCoordinates;
38
+ private convertToExplicitPath;
39
+ }
40
+ export default PointsPathFormDataProvider;