@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.
- package/.babelrc +1 -1
- package/dist/js/Subworkflow.d.ts +714 -0
- package/dist/js/Subworkflow.js +397 -0
- package/dist/js/Workflow.d.ts +82 -0
- package/dist/js/Workflow.js +286 -0
- package/dist/js/WorkflowDesignerMaterial.d.ts +21 -0
- package/dist/js/WorkflowDesignerMaterial.js +26 -0
- package/dist/js/context/mixins/ApplicationContextMixin.d.ts +10 -0
- package/dist/js/context/mixins/ApplicationContextMixin.js +10 -17
- package/dist/js/context/mixins/MaterialContextMixin.d.ts +18 -0
- package/dist/js/context/mixins/MaterialContextMixin.js +14 -38
- package/dist/js/context/mixins/MaterialsContextMixin.d.ts +10 -0
- package/dist/js/context/mixins/MaterialsContextMixin.js +11 -17
- package/dist/js/context/mixins/MaterialsSetContextMixin.d.ts +14 -0
- package/dist/js/context/mixins/MaterialsSetContextMixin.js +21 -23
- package/dist/js/context/providers/BoundaryConditionsFormDataManager.d.ts +30 -0
- package/dist/js/context/providers/BoundaryConditionsFormDataManager.js +62 -0
- package/dist/js/context/providers/CollinearMagnetizationDataManager.d.ts +42 -0
- package/dist/js/context/providers/CollinearMagnetizationDataManager.js +101 -0
- package/dist/js/context/providers/Hubbard/HubbardContextManagerLegacy.d.ts +29 -0
- package/dist/js/context/providers/Hubbard/HubbardContextManagerLegacy.js +69 -0
- package/dist/js/context/providers/Hubbard/HubbardContextProvider.d.ts +20 -0
- package/dist/js/context/providers/Hubbard/HubbardContextProvider.js +47 -0
- package/dist/js/context/providers/Hubbard/HubbardJContextManager.d.ts +22 -0
- package/dist/js/context/providers/Hubbard/HubbardJContextManager.js +61 -0
- package/dist/js/context/providers/Hubbard/HubbardUContextManager.d.ts +22 -0
- package/dist/js/context/providers/Hubbard/HubbardUContextManager.js +57 -0
- package/dist/js/context/providers/Hubbard/HubbardVContextManager.d.ts +22 -0
- package/dist/js/context/providers/Hubbard/HubbardVContextManager.js +79 -0
- package/dist/js/context/providers/IonDynamicsDataManager.d.ts +27 -0
- package/dist/js/context/providers/IonDynamicsDataManager.js +48 -0
- package/dist/js/context/providers/MLSettingsDataManager.d.ts +24 -0
- package/dist/js/context/providers/MLSettingsDataManager.js +42 -0
- package/dist/js/context/providers/MLTrainTestSplitDataManager.d.ts +23 -0
- package/dist/js/context/providers/MLTrainTestSplitDataManager.js +40 -0
- package/dist/js/context/providers/NEBFormDataManager.d.ts +23 -0
- package/dist/js/context/providers/NEBFormDataManager.js +39 -0
- package/dist/js/context/providers/NonCollinearMagnetizationDataManager.d.ts +78 -0
- package/dist/js/context/providers/NonCollinearMagnetizationDataManager.js +181 -0
- package/dist/js/context/providers/PlanewaveCutoffDataManager.d.ts +26 -0
- package/dist/js/context/providers/PlanewaveCutoffDataManager.js +69 -0
- package/dist/js/context/providers/PointsGrid/IGridFormDataManager.d.ts +13 -0
- package/dist/js/context/providers/PointsGrid/IGridFormDataManager.js +23 -0
- package/dist/js/context/providers/PointsGrid/KGridFormDataManager.d.ts +15 -0
- package/dist/js/context/providers/PointsGrid/KGridFormDataManager.js +30 -0
- package/dist/js/context/providers/PointsGrid/PointsGridFormDataProvider.d.ts +171 -0
- package/dist/js/context/providers/PointsGrid/PointsGridFormDataProvider.js +270 -0
- package/dist/js/context/providers/PointsGrid/QGridFormDataManager.d.ts +13 -0
- package/dist/js/context/providers/PointsGrid/QGridFormDataManager.js +23 -0
- package/dist/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.d.ts +10 -0
- package/dist/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.js +19 -0
- package/dist/js/context/providers/PointsPath/ExplicitKPathFormDataManager.d.ts +9 -0
- package/dist/js/context/providers/PointsPath/ExplicitKPathFormDataManager.js +18 -0
- package/dist/js/context/providers/PointsPath/IPathFormDataManager.d.ts +8 -0
- package/dist/js/context/providers/PointsPath/IPathFormDataManager.js +17 -0
- package/dist/js/context/providers/PointsPath/KPathFormDataManager.d.ts +8 -0
- package/dist/js/context/providers/PointsPath/KPathFormDataManager.js +17 -0
- package/dist/js/context/providers/PointsPath/PointsPathFormDataProvider.d.ts +40 -0
- package/dist/js/context/providers/PointsPath/PointsPathFormDataProvider.js +125 -0
- package/dist/js/context/providers/PointsPath/QPathFormDataManager.d.ts +8 -0
- package/dist/js/context/providers/PointsPath/QPathFormDataManager.js +17 -0
- package/dist/js/context/providers/base/ContextProvider.d.ts +75 -0
- package/dist/js/context/providers/base/ContextProvider.js +87 -0
- package/dist/js/context/providers/base/JSONSchemaDataProvider.d.ts +16 -0
- package/dist/js/context/providers/base/JSONSchemaDataProvider.js +17 -0
- package/dist/js/context/providers/base/JSONSchemaFormDataProvider.d.ts +19 -0
- package/dist/js/context/providers/base/JSONSchemaFormDataProvider.js +32 -0
- package/dist/js/context/providers/by_application/espresso/QENEBInputDataManager.d.ts +26 -0
- package/dist/js/context/providers/by_application/espresso/QENEBInputDataManager.js +54 -0
- package/dist/js/context/providers/by_application/espresso/QEPWXInputDataManager.d.ts +78 -0
- package/dist/js/context/providers/by_application/espresso/QEPWXInputDataManager.js +104 -0
- package/dist/js/context/providers/by_application/nwchem/NWChemInputDataManager.d.ts +36 -0
- package/dist/js/context/providers/by_application/nwchem/NWChemInputDataManager.js +58 -0
- package/dist/js/context/providers/by_application/vasp/VASPInputDataManager.d.ts +36 -0
- package/dist/js/context/providers/by_application/vasp/VASPInputDataManager.js +56 -0
- package/dist/js/context/providers/by_application/vasp/VASPNEBInputDataManager.d.ts +30 -0
- package/dist/js/context/providers/by_application/vasp/VASPNEBInputDataManager.js +50 -0
- package/dist/js/context/providers/index.d.ts +92 -0
- package/dist/js/context/providers/index.js +107 -0
- package/dist/js/context/providers/settings.d.ts +7 -0
- package/dist/js/context/providers/settings.js +11 -33
- package/dist/js/convergence/ConvergenceParameter.d.ts +26 -0
- package/dist/js/convergence/ConvergenceParameter.js +13 -0
- package/dist/js/convergence/NonUniformKGridConvergence.d.ts +12 -0
- package/dist/js/convergence/NonUniformKGridConvergence.js +31 -0
- package/dist/js/convergence/UniformKGridConvergence.d.ts +8 -0
- package/dist/js/convergence/UniformKGridConvergence.js +22 -0
- package/dist/js/convergence/factory.d.ts +8 -0
- package/dist/js/convergence/factory.js +18 -0
- package/dist/js/enums.d.ts +62 -0
- package/dist/js/enums.js +66 -61
- package/dist/js/generated/AssertionUnitSchemaMixin.d.ts +5 -0
- package/dist/js/generated/AssertionUnitSchemaMixin.js +27 -0
- package/dist/js/generated/AssignmentUnitSchemaMixin.d.ts +5 -0
- package/dist/js/generated/AssignmentUnitSchemaMixin.js +33 -0
- package/dist/js/generated/BaseUnitSchemaMixin.d.ts +5 -0
- package/dist/js/generated/BaseUnitSchemaMixin.js +57 -0
- package/dist/js/generated/ConditionUnitSchemaMixin.d.ts +5 -0
- package/dist/js/generated/ConditionUnitSchemaMixin.js +51 -0
- package/dist/js/generated/ExecutionUnitInputSchemaMixin.d.ts +5 -0
- package/dist/js/generated/ExecutionUnitInputSchemaMixin.js +27 -0
- package/dist/js/generated/ExecutionUnitSchemaMixin.d.ts +5 -0
- package/dist/js/generated/ExecutionUnitSchemaMixin.js +45 -0
- package/dist/js/generated/IOUnitSchemaMixin.d.ts +5 -0
- package/dist/js/generated/IOUnitSchemaMixin.js +33 -0
- package/dist/js/generated/MapUnitSchemaMixin.d.ts +5 -0
- package/dist/js/generated/MapUnitSchemaMixin.js +27 -0
- package/dist/js/generated/ReduceUnitSchemaMixin.d.ts +5 -0
- package/dist/js/generated/ReduceUnitSchemaMixin.js +27 -0
- package/dist/js/generated/StatusSchemaMixin.d.ts +5 -0
- package/dist/js/generated/StatusSchemaMixin.js +21 -0
- package/dist/js/generated/SubworkflowSchemaMixin.d.ts +5 -0
- package/dist/js/generated/SubworkflowSchemaMixin.js +51 -0
- package/dist/js/generated/SubworkflowUnitSchemaMixin.d.ts +5 -0
- package/dist/js/generated/SubworkflowUnitSchemaMixin.js +15 -0
- package/dist/js/generated/WorkflowSchemaMixin.d.ts +5 -0
- package/dist/js/generated/WorkflowSchemaMixin.js +51 -0
- package/dist/js/index.d.ts +13 -0
- package/dist/js/index.js +66 -176
- package/dist/js/units/AssertionUnit.d.ts +20 -0
- package/dist/js/units/AssertionUnit.js +33 -0
- package/dist/js/units/AssignmentUnit.d.ts +17 -0
- package/dist/js/units/AssignmentUnit.js +35 -0
- package/dist/js/units/BaseUnit.d.ts +39 -0
- package/dist/js/units/BaseUnit.js +70 -0
- package/dist/js/units/ConditionUnit.d.ts +17 -0
- package/dist/js/units/ConditionUnit.js +37 -0
- package/dist/js/units/ExecutionUnit.d.ts +115 -0
- package/dist/js/units/ExecutionUnit.js +181 -0
- package/dist/js/units/ExecutionUnitInput.d.ts +22 -0
- package/dist/js/units/ExecutionUnitInput.js +47 -0
- package/dist/js/units/IOUnit.d.ts +16 -0
- package/dist/js/units/IOUnit.js +31 -0
- package/dist/js/units/MapUnit.d.ts +34 -0
- package/dist/js/units/MapUnit.js +46 -0
- package/dist/js/units/ReduceUnit.d.ts +16 -0
- package/dist/js/units/ReduceUnit.js +30 -0
- package/dist/js/units/SubworkflowUnit.d.ts +16 -0
- package/dist/js/units/SubworkflowUnit.js +28 -0
- package/dist/js/units/factory.d.ts +31 -0
- package/dist/js/units/factory.js +65 -47
- package/dist/js/units/index.d.ts +14 -0
- package/dist/js/units/index.js +25 -81
- package/dist/js/units/mixins/RuntimeItemsUILogicMixin.d.ts +26 -0
- package/dist/js/units/mixins/RuntimeItemsUILogicMixin.js +50 -0
- package/dist/js/utils/baseUnits.d.ts +2 -0
- package/dist/js/utils/baseUnits.js +11 -0
- package/dist/js/utils/index.d.ts +3 -0
- package/dist/js/utils/index.js +39 -0
- package/dist/js/utils/subworkflow.d.ts +2 -0
- package/dist/js/utils/subworkflow.js +29 -0
- package/dist/js/utils/underscoreStringSlugify.d.ts +6 -0
- package/dist/js/utils/underscoreStringSlugify.js +32 -0
- package/dist/js/utils/units.d.ts +4 -0
- package/dist/js/utils/units.js +16 -0
- package/dist/js/utils/workflow.d.ts +9 -0
- package/dist/js/utils/workflow.js +67 -0
- package/dist/js/utils.js +2 -7
- package/dist/js/workflows/default.d.ts +3 -0
- package/dist/js/workflows/default.js +43 -39
- package/dist/js/workflows/workflow.d.ts +4404 -0
- package/dist/js/workflows/workflow.js +310 -306
- package/package.json +56 -44
- package/src/js/Subworkflow.ts +532 -0
- package/src/js/Workflow.ts +390 -0
- package/src/js/context/mixins/ApplicationContextMixin.ts +21 -0
- package/src/js/context/mixins/MaterialContextMixin.ts +35 -0
- package/src/js/context/mixins/MaterialsContextMixin.ts +24 -0
- package/src/js/context/mixins/MaterialsSetContextMixin.ts +42 -0
- package/src/js/context/providers/BoundaryConditionsFormDataManager.ts +88 -0
- package/src/js/context/providers/CollinearMagnetizationDataManager.ts +140 -0
- package/src/js/context/providers/Hubbard/HubbardContextManagerLegacy.ts +93 -0
- package/src/js/context/providers/Hubbard/HubbardContextProvider.ts +85 -0
- package/src/js/context/providers/Hubbard/HubbardJContextManager.ts +82 -0
- package/src/js/context/providers/Hubbard/HubbardUContextManager.ts +78 -0
- package/src/js/context/providers/Hubbard/HubbardVContextManager.ts +100 -0
- package/src/js/context/providers/IonDynamicsDataManager.ts +64 -0
- package/src/js/context/providers/MLSettingsDataManager.ts +61 -0
- package/src/js/context/providers/MLTrainTestSplitDataManager.ts +59 -0
- package/src/js/context/providers/NEBFormDataManager.ts +57 -0
- package/src/js/context/providers/NonCollinearMagnetizationDataManager.ts +229 -0
- package/src/js/context/providers/PlanewaveCutoffDataManager.ts +110 -0
- package/src/js/context/providers/PointsGrid/IGridFormDataManager.ts +36 -0
- package/src/js/context/providers/PointsGrid/KGridFormDataManager.ts +46 -0
- package/src/js/context/providers/PointsGrid/PointsGridFormDataProvider.ts +371 -0
- package/src/js/context/providers/PointsGrid/QGridFormDataManager.ts +36 -0
- package/src/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.ts +26 -0
- package/src/js/context/providers/PointsPath/ExplicitKPathFormDataManager.ts +24 -0
- package/src/js/context/providers/PointsPath/IPathFormDataManager.ts +22 -0
- package/src/js/context/providers/PointsPath/KPathFormDataManager.ts +22 -0
- package/src/js/context/providers/PointsPath/PointsPathFormDataProvider.ts +192 -0
- package/src/js/context/providers/PointsPath/QPathFormDataManager.ts +22 -0
- package/src/js/context/providers/base/ContextProvider.ts +150 -0
- package/src/js/context/providers/base/JSONSchemaDataProvider.ts +31 -0
- package/src/js/context/providers/base/JSONSchemaFormDataProvider.ts +38 -0
- package/src/js/context/providers/by_application/espresso/QENEBInputDataManager.ts +107 -0
- package/src/js/context/providers/by_application/espresso/QEPWXInputDataManager.ts +178 -0
- package/src/js/context/providers/by_application/nwchem/NWChemInputDataManager.ts +93 -0
- package/src/js/context/providers/by_application/vasp/VASPInputDataManager.ts +89 -0
- package/src/js/context/providers/by_application/vasp/VASPNEBInputDataManager.ts +92 -0
- package/src/js/context/providers/index.ts +155 -0
- package/src/js/context/providers/settings.ts +13 -0
- package/src/js/convergence/ConvergenceParameter.ts +37 -0
- package/src/js/convergence/NonUniformKGridConvergence.ts +38 -0
- package/src/js/convergence/UniformKGridConvergence.ts +26 -0
- package/src/js/convergence/factory.ts +18 -0
- package/src/js/{enums.js → enums.ts} +27 -22
- package/src/js/generated/AssertionUnitSchemaMixin.ts +34 -0
- package/src/js/generated/AssignmentUnitSchemaMixin.ts +40 -0
- package/src/js/generated/BaseUnitSchemaMixin.ts +64 -0
- package/src/js/generated/ConditionUnitSchemaMixin.ts +58 -0
- package/src/js/generated/ExecutionUnitInputSchemaMixin.ts +36 -0
- package/src/js/generated/ExecutionUnitSchemaMixin.ts +52 -0
- package/src/js/generated/IOUnitSchemaMixin.ts +40 -0
- package/src/js/generated/MapUnitSchemaMixin.ts +34 -0
- package/src/js/generated/ReduceUnitSchemaMixin.ts +34 -0
- package/src/js/generated/StatusSchemaMixin.ts +28 -0
- package/src/js/generated/SubworkflowSchemaMixin.ts +58 -0
- package/src/js/generated/SubworkflowUnitSchemaMixin.ts +22 -0
- package/src/js/generated/WorkflowSchemaMixin.ts +58 -0
- package/src/js/index.ts +44 -0
- package/src/js/units/AssertionUnit.ts +49 -0
- package/src/js/units/AssignmentUnit.ts +49 -0
- package/src/js/units/BaseUnit.ts +117 -0
- package/src/js/units/ConditionUnit.ts +52 -0
- package/src/js/units/ExecutionUnit.ts +274 -0
- package/src/js/units/ExecutionUnitInput.ts +71 -0
- package/src/js/units/IOUnit.ts +43 -0
- package/src/js/units/MapUnit.ts +59 -0
- package/src/js/units/ReduceUnit.ts +46 -0
- package/src/js/units/SubworkflowUnit.ts +44 -0
- package/src/js/units/factory.ts +131 -0
- package/src/js/units/index.ts +27 -0
- package/src/js/units/mixins/RuntimeItemsUILogicMixin.ts +81 -0
- package/src/js/utils/baseUnits.ts +11 -0
- package/src/js/utils/index.ts +3 -0
- package/src/js/utils/units.ts +23 -0
- package/src/js/utils/workflow.ts +69 -0
- package/src/js/workflows/{default.js → default.ts} +8 -1
- package/build_workflows.js +0 -65
- package/dist/js/context/context.js +0 -49
- package/dist/js/context/mixins/JobContextMixin.js +0 -39
- package/dist/js/context/mixins/MethodDataContextMixin.js +0 -48
- package/dist/js/context/mixins/WorkflowContextMixin.js +0 -28
- package/dist/js/context/providers/BoundaryConditionsFormDataProvider.js +0 -84
- package/dist/js/context/providers/CollinearMagnetizationContextProvider.js +0 -96
- package/dist/js/context/providers/HubbardContextProviderLegacy.js +0 -68
- package/dist/js/context/providers/HubbardJContextProvider.js +0 -67
- package/dist/js/context/providers/HubbardUContextProvider.js +0 -70
- package/dist/js/context/providers/HubbardVContextProvider.js +0 -92
- package/dist/js/context/providers/IonDynamicsContextProvider.js +0 -58
- package/dist/js/context/providers/MLSettingsContextProvider.js +0 -51
- package/dist/js/context/providers/MLTrainTestSplitContextProvider.js +0 -47
- package/dist/js/context/providers/NEBFormDataProvider.js +0 -42
- package/dist/js/context/providers/NonCollinearMagnetizationContextProvider.js +0 -187
- package/dist/js/context/providers/PlanewaveCutoffsContextProvider.js +0 -67
- package/dist/js/context/providers/PointsGridFormDataProvider.js +0 -263
- package/dist/js/context/providers/PointsPathFormDataProvider.js +0 -147
- package/dist/js/context/providers/by_application/ExecutableContextProvider.js +0 -25
- package/dist/js/context/providers/by_application/espresso/QENEBContextProvider.js +0 -61
- package/dist/js/context/providers/by_application/espresso/QEPWXContextProvider.js +0 -150
- package/dist/js/context/providers/by_application/nwchem/NWChemTotalEnergyContextProvider.js +0 -85
- package/dist/js/context/providers/by_application/vasp/VASPContextProvider.js +0 -65
- package/dist/js/context/providers/by_application/vasp/VASPNEBContextProvider.js +0 -57
- package/dist/js/context/providers.js +0 -199
- package/dist/js/patch.js +0 -19
- package/dist/js/subworkflows/convergence/non_uniform_kgrid.js +0 -31
- package/dist/js/subworkflows/convergence/parameter.js +0 -70
- package/dist/js/subworkflows/convergence/uniform_kgrid.js +0 -26
- package/dist/js/subworkflows/convergence.js +0 -189
- package/dist/js/subworkflows/create.js +0 -293
- package/dist/js/subworkflows/dynamic/espresso/getQpointIrrep.js +0 -34
- package/dist/js/subworkflows/dynamic/index.js +0 -19
- package/dist/js/subworkflows/dynamic/surfaceEnergy.js +0 -67
- package/dist/js/subworkflows/index.js +0 -19
- package/dist/js/units/assertion.js +0 -37
- package/dist/js/units/assignment.js +0 -42
- package/dist/js/units/base.js +0 -91
- package/dist/js/units/builders/AssertionUnitConfigBuilder.js +0 -34
- package/dist/js/units/builders/AssignmentUnitConfigBuilder.js +0 -41
- package/dist/js/units/builders/ExecutionUnitConfigBuilder.js +0 -67
- package/dist/js/units/builders/IOUnitConfigBuilder.js +0 -54
- package/dist/js/units/builders/UnitConfigBuilder.js +0 -85
- package/dist/js/units/builders/index.js +0 -18
- package/dist/js/units/condition.js +0 -52
- package/dist/js/units/execution.js +0 -225
- package/dist/js/units/io.js +0 -148
- package/dist/js/units/map.js +0 -38
- package/dist/js/units/processing.js +0 -41
- package/dist/js/units/reduce.js +0 -24
- package/dist/js/units/subworkflow.js +0 -23
- package/dist/js/workflows/create.js +0 -318
- package/dist/js/workflows/index.js +0 -113
- package/dist/js/workflows/relaxation.js +0 -38
- package/src/js/context/context.js +0 -47
- package/src/js/context/mixins/ApplicationContextMixin.js +0 -19
- package/src/js/context/mixins/JobContextMixin.js +0 -36
- package/src/js/context/mixins/MaterialContextMixin.js +0 -41
- package/src/js/context/mixins/MaterialsContextMixin.js +0 -18
- package/src/js/context/mixins/MaterialsSetContextMixin.js +0 -24
- package/src/js/context/mixins/MethodDataContextMixin.js +0 -48
- package/src/js/context/mixins/WorkflowContextMixin.js +0 -25
- package/src/js/context/providers/BoundaryConditionsFormDataProvider.js +0 -72
- package/src/js/context/providers/CollinearMagnetizationContextProvider.js +0 -105
- package/src/js/context/providers/HubbardContextProviderLegacy.js +0 -67
- package/src/js/context/providers/HubbardJContextProvider.js +0 -65
- package/src/js/context/providers/HubbardUContextProvider.js +0 -95
- package/src/js/context/providers/HubbardVContextProvider.js +0 -96
- package/src/js/context/providers/IonDynamicsContextProvider.js +0 -44
- package/src/js/context/providers/MLSettingsContextProvider.js +0 -45
- package/src/js/context/providers/MLTrainTestSplitContextProvider.js +0 -43
- package/src/js/context/providers/NEBFormDataProvider.js +0 -33
- package/src/js/context/providers/NonCollinearMagnetizationContextProvider.js +0 -179
- package/src/js/context/providers/PlanewaveCutoffsContextProvider.js +0 -65
- package/src/js/context/providers/PointsGridFormDataProvider.js +0 -271
- package/src/js/context/providers/PointsPathFormDataProvider.js +0 -163
- package/src/js/context/providers/by_application/ExecutableContextProvider.js +0 -17
- package/src/js/context/providers/by_application/espresso/QENEBContextProvider.js +0 -58
- package/src/js/context/providers/by_application/espresso/QEPWXContextProvider.js +0 -168
- package/src/js/context/providers/by_application/nwchem/NWChemTotalEnergyContextProvider.js +0 -89
- package/src/js/context/providers/by_application/vasp/VASPContextProvider.js +0 -58
- package/src/js/context/providers/by_application/vasp/VASPNEBContextProvider.js +0 -48
- package/src/js/context/providers/settings.js +0 -38
- package/src/js/context/providers.js +0 -140
- package/src/js/index.js +0 -57
- package/src/js/patch.js +0 -12
- package/src/js/subworkflows/convergence/enums.js +0 -12
- package/src/js/subworkflows/convergence/factory.js +0 -15
- package/src/js/subworkflows/convergence/non_uniform_kgrid.js +0 -28
- package/src/js/subworkflows/convergence/parameter.js +0 -58
- package/src/js/subworkflows/convergence/uniform_kgrid.js +0 -22
- package/src/js/subworkflows/convergence.js +0 -196
- package/src/js/subworkflows/create.js +0 -220
- package/src/js/subworkflows/dynamic/espresso/getQpointIrrep.js +0 -35
- package/src/js/subworkflows/dynamic/index.js +0 -8
- package/src/js/subworkflows/dynamic/surfaceEnergy.js +0 -124
- package/src/js/subworkflows/index.js +0 -2
- package/src/js/subworkflows/subworkflow.js +0 -345
- package/src/js/units/assertion.js +0 -29
- package/src/js/units/assignment.js +0 -34
- package/src/js/units/base.js +0 -97
- package/src/js/units/builders/AssertionUnitConfigBuilder.js +0 -28
- package/src/js/units/builders/AssignmentUnitConfigBuilder.js +0 -36
- package/src/js/units/builders/ExecutionUnitConfigBuilder.js +0 -59
- package/src/js/units/builders/IOUnitConfigBuilder.js +0 -53
- package/src/js/units/builders/UnitConfigBuilder.js +0 -92
- package/src/js/units/builders/index.js +0 -15
- package/src/js/units/condition.js +0 -47
- package/src/js/units/execution.js +0 -267
- package/src/js/units/factory.js +0 -53
- package/src/js/units/index.js +0 -25
- package/src/js/units/io.js +0 -163
- package/src/js/units/map.js +0 -33
- package/src/js/units/processing.js +0 -39
- package/src/js/units/reduce.js +0 -17
- package/src/js/units/subworkflow.js +0 -15
- package/src/js/utils.js +0 -73
- package/src/js/workflows/create.js +0 -227
- package/src/js/workflows/index.js +0 -98
- package/src/js/workflows/relaxation.js +0 -42
- package/src/js/workflows/workflow.js +0 -388
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/* eslint-disable max-classes-per-file */
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import { NamedDefaultableRepetitionContextAndRenderInMemoryEntity } from "@mat3ra/code/dist/js/entity";
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import { HashedEntityMixin } from "@mat3ra/code/dist/js/entity/mixins/hash";
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import workflowSchema from "@mat3ra/esse/dist/js/schema/workflow.json";
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import { ComputedEntityMixin, getDefaultComputeConfig } from "@mat3ra/ide";
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import { tree } from "@mat3ra/mode";
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import { Utils } from "@mat3ra/utils";
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import lodash from "lodash";
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import { mix } from "mixwith";
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import _ from "underscore";
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import s from "underscore.string";
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import { UNIT_TYPES } from "../enums";
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import { Subworkflow } from "../subworkflows/subworkflow";
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import { MapUnit } from "../units";
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import { UnitFactory } from "../units/factory";
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import { setNextLinks, setUnitsHead } from "../utils";
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import defaultWorkflowConfig from "./default";
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import { RelaxationLogicMixin } from "./relaxation";
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const { MODEL_NAMES } = tree;
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class BaseWorkflow extends mix(NamedDefaultableRepetitionContextAndRenderInMemoryEntity).with(
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ComputedEntityMixin,
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RelaxationLogicMixin,
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HashedEntityMixin,
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) {}
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export class Workflow extends BaseWorkflow {
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static getDefaultComputeConfig = getDefaultComputeConfig;
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static jsonSchema = workflowSchema;
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static usePredefinedIds = false;
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constructor(
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config,
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_Subworkflow = Subworkflow,
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_UnitFactory = UnitFactory,
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_Workflow = Workflow,
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_MapUnit = MapUnit,
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) {
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if (!config._id) {
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config._id = Workflow.generateWorkflowId(
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config.name,
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config.properties,
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config.subworkflows,
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config.applicationName,
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);
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}
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super(config);
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this._Subworkflow = _Subworkflow;
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this._UnitFactory = _UnitFactory;
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this._Workflow = _Workflow;
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this._MapUnit = _MapUnit;
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if (!config.skipInitialize) this.initialize();
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}
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initialize() {
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const me = this;
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this._subworkflows = this.prop("subworkflows").map((x) => new me._Subworkflow(x));
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this._units = this.prop("units").map((unit) => me._UnitFactory.create(unit));
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this._json.workflows = this._json.workflows || [];
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this._workflows = this.prop("workflows").map((x) => new me._Workflow(x));
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}
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static get defaultConfig() {
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return defaultWorkflowConfig;
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}
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static generateWorkflowId(
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name,
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properties = null,
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subworkflows = null,
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applicationName = null,
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) {
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const propsInfo = properties?.length ? properties.sort().join(",") : "";
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const swInfo = subworkflows?.length
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? subworkflows.map((sw) => sw.name || "unknown").join(",")
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: "";
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const seed = [`workflow-${name}`, applicationName, propsInfo, swInfo]
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.filter((p) => p)
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.join("-");
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if (this.usePredefinedIds) return Utils.uuid.getUUIDFromNamespace(seed);
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return Utils.uuid.getUUID();
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}
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static fromSubworkflow(subworkflow, ClsConstructor = Workflow) {
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const config = {
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name: subworkflow.name,
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subworkflows: [subworkflow.toJSON()],
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units: setNextLinks(setUnitsHead([subworkflow.getAsUnit().toJSON()])),
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properties: subworkflow.properties,
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applicationName: subworkflow.application.name,
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};
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return new ClsConstructor(config);
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}
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static fromSubworkflows(name, ClsConstructor = Workflow, ...subworkflows) {
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return new ClsConstructor(
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name,
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subworkflows,
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subworkflows.map((sw) => sw.getAsUnit()),
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);
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}
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/**
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* @summary Adds subworkflow to current workflow.
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* @param subworkflow {Subworkflow}
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* @param head {Boolean}
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*/
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addSubworkflow(subworkflow, head = false, index = -1) {
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const subworkflowUnit = subworkflow.getAsUnit();
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if (head) {
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this.subworkflows.unshift(subworkflow);
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this.addUnit(subworkflowUnit, head, index);
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} else {
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this.subworkflows.push(subworkflow);
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this.addUnit(subworkflowUnit, head, index);
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}
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}
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removeSubworkflow(id) {
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const subworkflowUnit = this.units.find((u) => u.id === id);
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if (subworkflowUnit) this.removeUnit(subworkflowUnit.flowchartId);
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}
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subworkflowId(index) {
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const sw = this.prop(`subworkflows[${index}]`);
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return sw ? sw._id : null;
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}
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replaceSubworkflowAtIndex(index, newSubworkflow) {
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this._subworkflows[index] = newSubworkflow;
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this.setUnits(setNextLinks(setUnitsHead(this._units)));
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}
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get units() {
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return this._units;
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}
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setUnits(arr) {
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this._units = arr;
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}
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// returns a list of `app` Classes
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get usedApplications() {
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const swApplications = this.subworkflows.map((sw) => sw.application);
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const wfApplications = lodash.flatten(this.workflows.map((w) => w.usedApplications));
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return lodash.uniqBy(swApplications.concat(wfApplications), (a) => a.name);
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}
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// return application names
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get usedApplicationNames() {
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return this.usedApplications.map((a) => a.name);
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}
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get usedApplicationVersions() {
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return this.usedApplications.map((a) => a.version);
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}
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get usedApplicationNamesWithVersions() {
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return this.usedApplications.map((a) => `${a.name} ${a.version}`);
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}
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get usedModels() {
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return lodash.uniq(this.subworkflows.map((sw) => sw.model.type));
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}
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get humanReadableUsedModels() {
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return this.usedModels.filter((m) => m !== "unknown").map((m) => MODEL_NAMES[m]);
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}
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toJSON(exclude = []) {
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return lodash.omit(
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{
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...super.toJSON(),
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units: this._units.map((x) => x.toJSON()),
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subworkflows: this._subworkflows.map((x) => x.toJSON()),
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workflows: this.workflows.map((x) => x.toJSON()),
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...(this.compute ? { compute: this.compute } : {}), // {"compute": null } won't pass esse validation
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},
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exclude,
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);
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}
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get isDefault() {
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return this.prop("isDefault", false);
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}
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get isMultiMaterial() {
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const fromSubworkflows = this.subworkflows.some((sw) => sw.isMultiMaterial);
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return this.prop("isMultiMaterial") || fromSubworkflows;
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}
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set isMultiMaterial(value) {
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this.setProp("isMultiMaterial", value);
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}
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set isUsingDataset(value) {
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this.setProp("isUsingDataset", value);
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}
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get isUsingDataset() {
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return !!this.prop("isUsingDataset", false);
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}
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get properties() {
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return lodash.uniq(lodash.flatten(this._subworkflows.map((x) => x.properties)));
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}
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get humanReadableProperties() {
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return this.properties.map((name) => s.humanize(name));
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}
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get systemName() {
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return s.slugify(`${this.usedApplicationNames.join(":")}-${this.name.toLowerCase()}`);
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}
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get defaultDescription() {
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return `${this.usedModels
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.join(", ")
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.toUpperCase()} workflow using ${this.usedApplicationNames.join(", ")}.`;
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}
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get exabyteId() {
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return this.prop("exabyteId");
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}
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get hash() {
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return this.prop("hash", "");
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}
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get isOutdated() {
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return this.prop("isOutdated", false);
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}
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get history() {
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return this.prop("history", []);
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}
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setMethodData(methodData) {
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this.subworkflows.forEach((sw) => {
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const method = methodData.getMethodBySubworkflow(sw);
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if (method) sw.model.setMethod(method);
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});
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this.workflows.forEach((wf) => {
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wf.subworkflows.forEach((sw) => {
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const method = methodData.getMethodBySubworkflow(sw);
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if (method) sw.model.setMethod(method);
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});
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});
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}
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/**
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* @param unit {Unit}
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* @param head {Boolean}
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* @param index {Number}
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*/
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addUnit(unit, head = false, index = -1) {
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const { units } = this;
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if (units.length === 0) {
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unit.head = true;
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this.setUnits([unit]);
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} else {
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if (head) {
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units.unshift(unit);
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} else if (index >= 0) {
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units.splice(index, 0, unit);
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} else {
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units.push(unit);
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}
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this.setUnits(setNextLinks(setUnitsHead(units)));
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}
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}
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removeUnit(flowchartId) {
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if (this.units.length < 2) return;
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const unit = this.units.find((x) => x.flowchartId === flowchartId);
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const previousUnit = this.units.find((x) => x.next === unit.flowchartId);
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if (previousUnit) {
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delete previousUnit.next;
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}
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this._subworkflows = this._subworkflows.filter((x) => x.id !== unit.id);
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this._units = setNextLinks(
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setUnitsHead(this._units.filter((x) => x.flowchartId !== flowchartId)),
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);
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}
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/**
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* @return Subworkflow[]
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*/
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get subworkflows() {
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return this._subworkflows;
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}
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get workflows() {
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return this._workflows;
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}
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/*
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* @param type {String|Object} Unit type, map or subworkflow
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* @param head {Boolean}
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* @param index {Number} Index at which the unit will be added. -1 by default (ignored).
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*/
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addUnitType(type, head = false, index = -1) {
|
|
310
|
-
switch (type) {
|
|
311
|
-
case UNIT_TYPES.map:
|
|
312
|
-
// eslint-disable-next-line no-case-declarations
|
|
313
|
-
const workflowConfig = defaultWorkflowConfig;
|
|
314
|
-
// eslint-disable-next-line no-case-declarations
|
|
315
|
-
const mapUnit = new this._MapUnit();
|
|
316
|
-
workflowConfig._id = this._Workflow.generateWorkflowId(
|
|
317
|
-
workflowConfig.name,
|
|
318
|
-
workflowConfig.properties,
|
|
319
|
-
workflowConfig.subworkflows,
|
|
320
|
-
this.applicationName,
|
|
321
|
-
);
|
|
322
|
-
this.prop("workflows").push(workflowConfig);
|
|
323
|
-
this._workflows = this.prop("workflows").map((x) => new this._Workflow(x));
|
|
324
|
-
mapUnit.setWorkflowId(workflowConfig._id);
|
|
325
|
-
this.addUnit(mapUnit, head, index);
|
|
326
|
-
break;
|
|
327
|
-
case UNIT_TYPES.subworkflow:
|
|
328
|
-
this.addSubworkflow(this._Subworkflow.createDefault(), head, index);
|
|
329
|
-
break;
|
|
330
|
-
default:
|
|
331
|
-
console.log(`unit_type=${type} unrecognized, skipping.`);
|
|
332
|
-
}
|
|
333
|
-
}
|
|
334
|
-
|
|
335
|
-
addMapUnit(mapUnit, mapWorkflow) {
|
|
336
|
-
const mapWorkflowConfig = mapWorkflow.toJSON();
|
|
337
|
-
if (!mapWorkflowConfig._id) {
|
|
338
|
-
mapWorkflowConfig._id = this._Workflow.generateWorkflowId(
|
|
339
|
-
mapWorkflowConfig.name,
|
|
340
|
-
mapWorkflowConfig.properties,
|
|
341
|
-
mapWorkflowConfig.subworkflows,
|
|
342
|
-
mapWorkflow.applicationName || this.applicationName,
|
|
343
|
-
);
|
|
344
|
-
}
|
|
345
|
-
mapUnit.setWorkflowId(mapWorkflowConfig._id);
|
|
346
|
-
this.addUnit(mapUnit);
|
|
347
|
-
this._json.workflows.push(mapWorkflowConfig);
|
|
348
|
-
const me = this;
|
|
349
|
-
this._workflows = this.prop("workflows").map((x) => new me._Workflow(x));
|
|
350
|
-
}
|
|
351
|
-
|
|
352
|
-
findSubworkflowById(id) {
|
|
353
|
-
if (!id) return;
|
|
354
|
-
|
|
355
|
-
const workflows = this.workflows || [];
|
|
356
|
-
const subworkflows = this.subworkflows || [];
|
|
357
|
-
|
|
358
|
-
const subworkflow = subworkflows.find((sw) => sw.id === id);
|
|
359
|
-
if (subworkflow) return subworkflow;
|
|
360
|
-
|
|
361
|
-
const workflow = workflows.find((w) => w.findSubworkflowById(id));
|
|
362
|
-
if (workflow) return workflow.findSubworkflowById(id);
|
|
363
|
-
|
|
364
|
-
console.warn("attempted to find a non-existing subworkflow");
|
|
365
|
-
}
|
|
366
|
-
|
|
367
|
-
get allSubworkflows() {
|
|
368
|
-
const subworkflowsList = [];
|
|
369
|
-
this.subworkflows.forEach((sw) => subworkflowsList.push(sw));
|
|
370
|
-
this.workflows.forEach((workflow) => {
|
|
371
|
-
return Array.prototype.push.apply(subworkflowsList, workflow.allSubworkflows);
|
|
372
|
-
});
|
|
373
|
-
return subworkflowsList;
|
|
374
|
-
}
|
|
375
|
-
|
|
376
|
-
/**
|
|
377
|
-
* @summary
|
|
378
|
-
* Returns object for hashing of the workflow. Meaningful fields are units and subworkflows.
|
|
379
|
-
* units and subworkflows must be sorted topologically before hashing (already sorted).
|
|
380
|
-
*/
|
|
381
|
-
getHashObject() {
|
|
382
|
-
return {
|
|
383
|
-
units: _.map(this.units, (u) => u.calculateHash()).join(),
|
|
384
|
-
subworkflows: _.map(this.subworkflows, (sw) => sw.calculateHash()).join(),
|
|
385
|
-
workflows: _.map(this.workflows, (w) => w.calculateHash()).join(),
|
|
386
|
-
};
|
|
387
|
-
}
|
|
388
|
-
}
|