@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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var __importDefault = (this && this.__importDefault) || function (mod) {
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return (mod && mod.__esModule) ? mod : { "default": mod };
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};
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.Workflow = void 0;
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MODEL_NAMES
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} = _mode.tree;
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class BaseWorkflow extends (0, _mixwith.mix)(_entity.NamedDefaultableRepetitionContextAndRenderInMemoryEntity).with(_ide.ComputedEntityMixin, _relaxation.RelaxationLogicMixin, _hash.HashedEntityMixin) {}
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/* eslint-disable max-classes-per-file */
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const entity_1 = require("@mat3ra/code/dist/js/entity");
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const hash_1 = require("@mat3ra/code/dist/js/entity/mixins/hash");
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const workflow_json_1 = __importDefault(require("@mat3ra/esse/dist/js/schema/workflow.json"));
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const ide_1 = require("@mat3ra/ide");
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const mode_1 = require("@mat3ra/mode");
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const utils_1 = require("@mat3ra/utils");
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const lodash_1 = __importDefault(require("lodash"));
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const mixwith_1 = require("mixwith");
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const underscore_1 = __importDefault(require("underscore"));
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const underscore_string_1 = __importDefault(require("underscore.string"));
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const enums_1 = require("../enums");
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const subworkflow_1 = require("../subworkflows/subworkflow");
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const units_1 = require("../units");
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const factory_1 = require("../units/factory");
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const utils_2 = require("../utils");
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const default_1 = __importDefault(require("./default"));
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const relaxation_1 = require("./relaxation");
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const { MODEL_NAMES } = mode_1.tree;
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class BaseWorkflow extends (0, mixwith_1.mix)(entity_1.NamedDefaultableRepetitionContextAndRenderInMemoryEntity).with(ide_1.ComputedEntityMixin, relaxation_1.RelaxationLogicMixin, hash_1.HashedEntityMixin) {
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}
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class Workflow extends BaseWorkflow {
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constructor(config, _Subworkflow = subworkflow_1.Subworkflow, _UnitFactory = factory_1.UnitFactory, _Workflow = Workflow, _MapUnit = units_1.MapUnit) {
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if (!config._id) {
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config._id = Workflow.generateWorkflowId(config.name, config.properties, config.subworkflows, config.applicationName);
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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)
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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 default_1.default;
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}
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static generateWorkflowId(name, properties = null, subworkflows = null, applicationName = null) {
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const propsInfo = (properties === null || properties === void 0 ? void 0 : properties.length) ? properties.sort().join(",") : "";
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const swInfo = (subworkflows === null || subworkflows === void 0 ? void 0 : 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)
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return utils_1.Utils.uuid.getUUIDFromNamespace(seed);
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return utils_1.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: (0, utils_2.setNextLinks)((0, utils_2.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(name, subworkflows, subworkflows.map((sw) => sw.getAsUnit()));
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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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}
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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)
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this.removeUnit(subworkflowUnit.flowchartId);
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|
96
|
+
}
|
|
97
|
+
subworkflowId(index) {
|
|
98
|
+
const sw = this.prop(`subworkflows[${index}]`);
|
|
99
|
+
return sw ? sw._id : null;
|
|
100
|
+
}
|
|
101
|
+
replaceSubworkflowAtIndex(index, newSubworkflow) {
|
|
102
|
+
this._subworkflows[index] = newSubworkflow;
|
|
103
|
+
this.setUnits((0, utils_2.setNextLinks)((0, utils_2.setUnitsHead)(this._units)));
|
|
104
|
+
}
|
|
105
|
+
get units() {
|
|
106
|
+
return this._units;
|
|
107
|
+
}
|
|
108
|
+
setUnits(arr) {
|
|
109
|
+
this._units = arr;
|
|
110
|
+
}
|
|
111
|
+
// returns a list of `app` Classes
|
|
112
|
+
get usedApplications() {
|
|
113
|
+
const swApplications = this.subworkflows.map((sw) => sw.application);
|
|
114
|
+
const wfApplications = lodash_1.default.flatten(this.workflows.map((w) => w.usedApplications));
|
|
115
|
+
return lodash_1.default.uniqBy(swApplications.concat(wfApplications), (a) => a.name);
|
|
116
|
+
}
|
|
117
|
+
// return application names
|
|
118
|
+
get usedApplicationNames() {
|
|
119
|
+
return this.usedApplications.map((a) => a.name);
|
|
120
|
+
}
|
|
121
|
+
get usedApplicationVersions() {
|
|
122
|
+
return this.usedApplications.map((a) => a.version);
|
|
123
|
+
}
|
|
124
|
+
get usedApplicationNamesWithVersions() {
|
|
125
|
+
return this.usedApplications.map((a) => `${a.name} ${a.version}`);
|
|
126
|
+
}
|
|
127
|
+
get usedModels() {
|
|
128
|
+
return lodash_1.default.uniq(this.subworkflows.map((sw) => sw.model.type));
|
|
129
|
+
}
|
|
130
|
+
get humanReadableUsedModels() {
|
|
131
|
+
return this.usedModels.filter((m) => m !== "unknown").map((m) => MODEL_NAMES[m]);
|
|
132
|
+
}
|
|
133
|
+
toJSON(exclude = []) {
|
|
134
|
+
return lodash_1.default.omit({
|
|
135
|
+
...super.toJSON(),
|
|
136
|
+
units: this._units.map((x) => x.toJSON()),
|
|
137
|
+
subworkflows: this._subworkflows.map((x) => x.toJSON()),
|
|
138
|
+
workflows: this.workflows.map((x) => x.toJSON()),
|
|
139
|
+
...(this.compute ? { compute: this.compute } : {}), // {"compute": null } won't pass esse validation
|
|
140
|
+
}, exclude);
|
|
141
|
+
}
|
|
142
|
+
get isDefault() {
|
|
143
|
+
return this.prop("isDefault", false);
|
|
144
|
+
}
|
|
145
|
+
get isMultiMaterial() {
|
|
146
|
+
const fromSubworkflows = this.subworkflows.some((sw) => sw.isMultiMaterial);
|
|
147
|
+
return this.prop("isMultiMaterial") || fromSubworkflows;
|
|
148
|
+
}
|
|
149
|
+
set isMultiMaterial(value) {
|
|
150
|
+
this.setProp("isMultiMaterial", value);
|
|
151
|
+
}
|
|
152
|
+
set isUsingDataset(value) {
|
|
153
|
+
this.setProp("isUsingDataset", value);
|
|
154
|
+
}
|
|
155
|
+
get isUsingDataset() {
|
|
156
|
+
return !!this.prop("isUsingDataset", false);
|
|
157
|
+
}
|
|
158
|
+
get properties() {
|
|
159
|
+
return lodash_1.default.uniq(lodash_1.default.flatten(this._subworkflows.map((x) => x.properties)));
|
|
160
|
+
}
|
|
161
|
+
get humanReadableProperties() {
|
|
162
|
+
return this.properties.map((name) => underscore_string_1.default.humanize(name));
|
|
163
|
+
}
|
|
164
|
+
get systemName() {
|
|
165
|
+
return underscore_string_1.default.slugify(`${this.usedApplicationNames.join(":")}-${this.name.toLowerCase()}`);
|
|
166
|
+
}
|
|
167
|
+
get defaultDescription() {
|
|
168
|
+
return `${this.usedModels
|
|
169
|
+
.join(", ")
|
|
170
|
+
.toUpperCase()} workflow using ${this.usedApplicationNames.join(", ")}.`;
|
|
171
|
+
}
|
|
172
|
+
get exabyteId() {
|
|
173
|
+
return this.prop("exabyteId");
|
|
174
|
+
}
|
|
175
|
+
get hash() {
|
|
176
|
+
return this.prop("hash", "");
|
|
177
|
+
}
|
|
178
|
+
get isOutdated() {
|
|
179
|
+
return this.prop("isOutdated", false);
|
|
180
|
+
}
|
|
181
|
+
get history() {
|
|
182
|
+
return this.prop("history", []);
|
|
183
|
+
}
|
|
184
|
+
setMethodData(methodData) {
|
|
185
|
+
this.subworkflows.forEach((sw) => {
|
|
186
|
+
const method = methodData.getMethodBySubworkflow(sw);
|
|
187
|
+
if (method)
|
|
188
|
+
sw.model.setMethod(method);
|
|
189
|
+
});
|
|
190
|
+
this.workflows.forEach((wf) => {
|
|
191
|
+
wf.subworkflows.forEach((sw) => {
|
|
192
|
+
const method = methodData.getMethodBySubworkflow(sw);
|
|
193
|
+
if (method)
|
|
194
|
+
sw.model.setMethod(method);
|
|
195
|
+
});
|
|
196
|
+
});
|
|
197
|
+
}
|
|
198
|
+
/**
|
|
199
|
+
* @param unit {Unit}
|
|
200
|
+
* @param head {Boolean}
|
|
201
|
+
* @param index {Number}
|
|
202
|
+
*/
|
|
203
|
+
addUnit(unit, head = false, index = -1) {
|
|
204
|
+
const { units } = this;
|
|
205
|
+
if (units.length === 0) {
|
|
206
|
+
unit.head = true;
|
|
207
|
+
this.setUnits([unit]);
|
|
208
|
+
}
|
|
209
|
+
else {
|
|
210
|
+
if (head) {
|
|
211
|
+
units.unshift(unit);
|
|
212
|
+
}
|
|
213
|
+
else if (index >= 0) {
|
|
214
|
+
units.splice(index, 0, unit);
|
|
215
|
+
}
|
|
216
|
+
else {
|
|
217
|
+
units.push(unit);
|
|
218
|
+
}
|
|
219
|
+
this.setUnits((0, utils_2.setNextLinks)((0, utils_2.setUnitsHead)(units)));
|
|
220
|
+
}
|
|
221
|
+
}
|
|
222
|
+
removeUnit(flowchartId) {
|
|
223
|
+
if (this.units.length < 2)
|
|
224
|
+
return;
|
|
225
|
+
const unit = this.units.find((x) => x.flowchartId === flowchartId);
|
|
226
|
+
const previousUnit = this.units.find((x) => x.next === unit.flowchartId);
|
|
227
|
+
if (previousUnit) {
|
|
228
|
+
delete previousUnit.next;
|
|
229
|
+
}
|
|
230
|
+
this._subworkflows = this._subworkflows.filter((x) => x.id !== unit.id);
|
|
231
|
+
this._units = (0, utils_2.setNextLinks)((0, utils_2.setUnitsHead)(this._units.filter((x) => x.flowchartId !== flowchartId)));
|
|
232
|
+
}
|
|
233
|
+
/**
|
|
234
|
+
* @return Subworkflow[]
|
|
235
|
+
*/
|
|
236
|
+
get subworkflows() {
|
|
237
|
+
return this._subworkflows;
|
|
238
|
+
}
|
|
239
|
+
get workflows() {
|
|
240
|
+
return this._workflows;
|
|
241
|
+
}
|
|
242
|
+
/*
|
|
243
|
+
* @param type {String|Object} Unit type, map or subworkflow
|
|
244
|
+
* @param head {Boolean}
|
|
245
|
+
* @param index {Number} Index at which the unit will be added. -1 by default (ignored).
|
|
246
|
+
*/
|
|
247
|
+
addUnitType(type, head = false, index = -1) {
|
|
248
|
+
switch (type) {
|
|
249
|
+
case enums_1.UNIT_TYPES.map:
|
|
250
|
+
// eslint-disable-next-line no-case-declarations
|
|
251
|
+
const workflowConfig = default_1.default;
|
|
252
|
+
// eslint-disable-next-line no-case-declarations
|
|
253
|
+
const mapUnit = new this._MapUnit();
|
|
254
|
+
workflowConfig._id = this._Workflow.generateWorkflowId(workflowConfig.name, workflowConfig.properties, workflowConfig.subworkflows, this.applicationName);
|
|
255
|
+
this.prop("workflows").push(workflowConfig);
|
|
256
|
+
this._workflows = this.prop("workflows").map((x) => new this._Workflow(x));
|
|
257
|
+
mapUnit.setWorkflowId(workflowConfig._id);
|
|
258
|
+
this.addUnit(mapUnit, head, index);
|
|
259
|
+
break;
|
|
260
|
+
case enums_1.UNIT_TYPES.subworkflow:
|
|
261
|
+
this.addSubworkflow(this._Subworkflow.createDefault(), head, index);
|
|
262
|
+
break;
|
|
263
|
+
default:
|
|
264
|
+
console.log(`unit_type=${type} unrecognized, skipping.`);
|
|
265
|
+
}
|
|
266
|
+
}
|
|
267
|
+
addMapUnit(mapUnit, mapWorkflow) {
|
|
268
|
+
const mapWorkflowConfig = mapWorkflow.toJSON();
|
|
269
|
+
if (!mapWorkflowConfig._id) {
|
|
270
|
+
mapWorkflowConfig._id = this._Workflow.generateWorkflowId(mapWorkflowConfig.name, mapWorkflowConfig.properties, mapWorkflowConfig.subworkflows, mapWorkflow.applicationName || this.applicationName);
|
|
271
|
+
}
|
|
272
|
+
mapUnit.setWorkflowId(mapWorkflowConfig._id);
|
|
273
|
+
this.addUnit(mapUnit);
|
|
274
|
+
this._json.workflows.push(mapWorkflowConfig);
|
|
275
|
+
const me = this;
|
|
276
|
+
this._workflows = this.prop("workflows").map((x) => new me._Workflow(x));
|
|
277
|
+
}
|
|
278
|
+
findSubworkflowById(id) {
|
|
279
|
+
if (!id)
|
|
280
|
+
return;
|
|
281
|
+
const workflows = this.workflows || [];
|
|
282
|
+
const subworkflows = this.subworkflows || [];
|
|
283
|
+
const subworkflow = subworkflows.find((sw) => sw.id === id);
|
|
284
|
+
if (subworkflow)
|
|
285
|
+
return subworkflow;
|
|
286
|
+
const workflow = workflows.find((w) => w.findSubworkflowById(id));
|
|
287
|
+
if (workflow)
|
|
288
|
+
return workflow.findSubworkflowById(id);
|
|
289
|
+
console.warn("attempted to find a non-existing subworkflow");
|
|
290
|
+
}
|
|
291
|
+
get allSubworkflows() {
|
|
292
|
+
const subworkflowsList = [];
|
|
293
|
+
this.subworkflows.forEach((sw) => subworkflowsList.push(sw));
|
|
294
|
+
this.workflows.forEach((workflow) => {
|
|
295
|
+
return Array.prototype.push.apply(subworkflowsList, workflow.allSubworkflows);
|
|
296
|
+
});
|
|
297
|
+
return subworkflowsList;
|
|
298
|
+
}
|
|
299
|
+
/**
|
|
300
|
+
* @summary
|
|
301
|
+
* Returns object for hashing of the workflow. Meaningful fields are units and subworkflows.
|
|
302
|
+
* units and subworkflows must be sorted topologically before hashing (already sorted).
|
|
303
|
+
*/
|
|
304
|
+
getHashObject() {
|
|
305
|
+
return {
|
|
306
|
+
units: underscore_1.default.map(this.units, (u) => u.calculateHash()).join(),
|
|
307
|
+
subworkflows: underscore_1.default.map(this.subworkflows, (sw) => sw.calculateHash()).join(),
|
|
308
|
+
workflows: underscore_1.default.map(this.workflows, (w) => w.calculateHash()).join(),
|
|
309
|
+
};
|
|
310
|
+
}
|
|
307
311
|
}
|
|
308
312
|
exports.Workflow = Workflow;
|
|
309
|
-
|
|
310
|
-
|
|
311
|
-
|
|
313
|
+
Workflow.getDefaultComputeConfig = ide_1.getDefaultComputeConfig;
|
|
314
|
+
Workflow.jsonSchema = workflow_json_1.default;
|
|
315
|
+
Workflow.usePredefinedIds = false;
|