@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.
- 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/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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});
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exports.NonCollinearMagnetizationContextProvider = void 0;
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var _ade = require("@mat3ra/ade");
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var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
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var _lodash = _interopRequireDefault(require("lodash"));
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var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
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function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
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function _defineProperty(e, r, t) { return (r = _toPropertyKey(r)) in e ? Object.defineProperty(e, r, { value: t, enumerable: !0, configurable: !0, writable: !0 }) : e[r] = t, e; }
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function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
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function _toPrimitive(t, r) { if ("object" != typeof t || !t) return t; var e = t[Symbol.toPrimitive]; if (void 0 !== e) { var i = e.call(t, r || "default"); if ("object" != typeof i) return i; throw new TypeError("@@toPrimitive must return a primitive value."); } return ("string" === r ? String : Number)(t); }
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class NonCollinearMagnetizationContextProvider extends _ade.JSONSchemaFormDataProvider {
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constructor(config) {
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super(config);
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_defineProperty(this, "jsonSchemaId", "context-providers-directory/non-collinear-magnetization-context-provider");
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this.initMaterialContextMixin();
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this.isStartingMagnetization = _lodash.default.get(this.data, "isStartingMagnetization", true);
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this.isConstrainedMagnetization = _lodash.default.get(this.data, "isConstrainedMagnetization", false);
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this.isExistingChargeDensity = _lodash.default.get(this.data, "isExistingChargeDensity", false);
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this.isArbitrarySpinDirection = _lodash.default.get(this.data, "isArbitrarySpinDirection", false);
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this.isFixedMagnetization = _lodash.default.get(this.data, "isFixedMagnetization", false);
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this.constrainedMagnetization = _lodash.default.get(this.data, "constrainedMagnetization", {});
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}
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get uniqueElementsWithLabels() {
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const elementsWithLabelsArray = this.material?.Basis?.elementsWithLabelsArray || [];
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return [...new Set(elementsWithLabelsArray)];
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}
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get defaultData() {
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const startingMagnetization = this.uniqueElementsWithLabels.map((element, index) => {
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return {
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index: index + 1,
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atomicSpecies: element,
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value: 0.0
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};
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});
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const spinAngles = this.uniqueElementsWithLabels.map((element, index) => {
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return {
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index: index + 1,
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atomicSpecies: element,
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angle1: 0.0,
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angle2: 0.0
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};
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});
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return {
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isExistingChargeDensity: false,
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isStartingMagnetization: true,
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isConstrainedMagnetization: false,
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isArbitrarySpinAngle: false,
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isFixedMagnetization: false,
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lforcet: true,
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spinAngles,
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startingMagnetization,
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constrainedMagnetization: {
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lambda: 0.0,
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constrainType: "atomic direction"
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},
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fixedMagnetization: {
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x: 0.0,
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y: 0.0,
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z: 0.0
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}
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};
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}
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get uiSchemaStyled() {
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return {
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isExistingChargeDensity: {},
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lforcet: {
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"ui:readonly": !this.isExistingChargeDensity,
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"ui:widget": "radio",
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"ui:options": {
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inline: true
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}
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},
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isArbitrarySpinDirection: {},
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spinAngles: {
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items: {
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atomicSpecies: {
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...this.defaultFieldStyles,
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"ui:readonly": true
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},
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angle1: this.defaultFieldStyles,
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angle2: this.defaultFieldStyles
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},
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"ui:readonly": !this.isArbitrarySpinDirection,
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"ui:options": {
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addable: false,
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orderable: false,
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removable: false
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}
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},
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isStartingMagnetization: {},
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startingMagnetization: {
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items: {
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atomicSpecies: {
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...this.defaultFieldStyles,
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"ui:readonly": true
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},
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value: {
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"ui:classNames": "col-xs-6"
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}
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},
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"ui:readonly": !this.isStartingMagnetization,
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"ui:options": {
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addable: false,
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orderable: false,
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removable: false
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}
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},
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isConstrainedMagnetization: {},
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constrainedMagnetization: {
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constrainType: this.defaultFieldStyles,
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lambda: this.defaultFieldStyles,
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"ui:readonly": !this.isConstrainedMagnetization
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},
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isFixedMagnetization: {
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"ui:readonly": !(this.isConstrainedMagnetization && this.constrainedMagnetization?.constrainType === "total")
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},
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fixedMagnetization: {
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x: this.defaultFieldStyles,
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y: this.defaultFieldStyles,
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z: this.defaultFieldStyles,
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"ui:readonly": !(this.isFixedMagnetization && this.isConstrainedMagnetization && this.constrainedMagnetization?.constrainType === "total")
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}
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};
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}
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get jsonSchemaPatchConfig() {
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return {
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isExistingChargeDensity: {
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default: false
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},
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isStartingMagnetization: {
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default: true
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},
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isArbitrarySpinAngle: {
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default: false
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},
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isConstrainedMagnetization: {
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default: false
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},
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isFixedMagnetization: {
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default: true
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},
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startingMagnetization: {
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minItems: this.uniqueElementsWithLabels.length,
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maxItems: this.uniqueElementsWithLabels.length
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},
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"startingMagnetization.items.properties.value": {
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default: 0.0,
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minimum: -1.0,
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maximum: 1.0
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},
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spinAngles: {
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minItems: this.uniqueElementsWithLabels.length,
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maxItems: this.uniqueElementsWithLabels.length
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},
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"spinAngles.items.properties.angle1": {
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},
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"spinAngles.items.properties.angle2": {
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default: 0.0
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},
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"constrainedMagnetization.properties.constrainType": {
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default: "atomic direction"
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},
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"constrainedMagnetization.properties.lambda": {
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default: 0.0
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},
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"fixedMagnetization.properties.x": {
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default: 0.0
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},
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"fixedMagnetization.properties.y": {
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default: 0.0
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},
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"fixedMagnetization.properties.z": {
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default: 0.0
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}
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};
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}
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get jsonSchema() {
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return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
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}
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}
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exports.NonCollinearMagnetizationContextProvider = NonCollinearMagnetizationContextProvider;
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(0, _MaterialContextMixin.materialContextMixin)(NonCollinearMagnetizationContextProvider.prototype);
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exports.PlanewaveCutoffsContextProvider = void 0;
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var _ade = require("@mat3ra/ade");
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var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
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var _ApplicationContextMixin = require("../mixins/ApplicationContextMixin");
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function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
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function _defineProperty(e, r, t) { return (r = _toPropertyKey(r)) in e ? Object.defineProperty(e, r, { value: t, enumerable: !0, configurable: !0, writable: !0 }) : e[r] = t, e; }
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function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
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function _toPrimitive(t, r) { if ("object" != typeof t || !t) return t; var e = t[Symbol.toPrimitive]; if (void 0 !== e) { var i = e.call(t, r || "default"); if ("object" != typeof i) return i; throw new TypeError("@@toPrimitive must return a primitive value."); } return ("string" === r ? String : Number)(t); }
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const cutoffConfig = {
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vasp: {},
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// assuming default cutoffs for VASP
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espresso: {
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// assuming the default GBRV set of pseudopotentials is used
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wavefunction: 40,
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density: 200
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}
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};
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class PlanewaveCutoffsContextProvider extends _ade.ContextProvider {
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constructor(config) {
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super(config);
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_defineProperty(this, "jsonSchemaId", "context-providers-directory/planewave-cutoffs-context-provider");
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this.initApplicationContextMixin();
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}
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// eslint-disable-next-line class-methods-use-this
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get uiSchema() {
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return {
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wavefunction: {},
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density: {}
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};
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}
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get defaultData() {
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return {
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wavefunction: this.defaultECUTWFC,
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density: this.defaultECUTRHO
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};
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}
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get jsonSchemaPatchConfig() {
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return {
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wavefunction: {
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default: this.defaultData.wavefunction
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},
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density: {
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default: this.defaultData.density
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}
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};
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}
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get _cutoffConfigPerApplication() {
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return cutoffConfig[this.application.name];
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}
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get defaultECUTWFC() {
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return this._cutoffConfigPerApplication.wavefunction || null;
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}
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get defaultECUTRHO() {
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return this._cutoffConfigPerApplication.density || null;
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}
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get jsonSchema() {
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return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
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}
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}
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exports.PlanewaveCutoffsContextProvider = PlanewaveCutoffsContextProvider;
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(0, _ApplicationContextMixin.applicationContextMixin)(PlanewaveCutoffsContextProvider.prototype);
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});
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exports.PointsGridFormDataProvider = void 0;
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var _ade = require("@mat3ra/ade");
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var _constants = require("@mat3ra/code/dist/js/constants");
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var _math = require("@mat3ra/code/dist/js/math");
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var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
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var _made = require("@mat3ra/made");
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var _lodash = _interopRequireDefault(require("lodash"));
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var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
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var _settings = require("./settings");
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function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
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function _defineProperty(e, r, t) { return (r = _toPropertyKey(r)) in e ? Object.defineProperty(e, r, { value: t, enumerable: !0, configurable: !0, writable: !0 }) : e[r] = t, e; }
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function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
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function _toPrimitive(t, r) { if ("object" != typeof t || !t) return t; var e = t[Symbol.toPrimitive]; if (void 0 !== e) { var i = e.call(t, r || "default"); if ("object" != typeof i) return i; throw new TypeError("@@toPrimitive must return a primitive value."); } return ("string" === r ? String : Number)(t); }
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class PointsGridFormDataProvider extends _ade.JSONSchemaFormDataProvider {
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constructor(config) {
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super(config);
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_defineProperty(this, "jsonSchemaId", "context-providers-directory/points-grid-data-provider");
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this.initMaterialContextMixin();
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24
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this._divisor = config.divisor || 1; // KPPRA will be divided by this number
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25
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this.reciprocalLattice = new _made.Made.ReciprocalLattice(this.material.lattice);
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26
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this.dimensions = _lodash.default.get(this.data, "dimensions") || this._defaultDimensions;
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27
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this.shifts = _lodash.default.get(this.data, "shifts") || this._defaultShifts;
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28
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29
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// init class fields from data (as constructed from context in parent)
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30
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this.gridMetricType = _lodash.default.get(this.data, "gridMetricType") || "KPPRA";
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31
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-
this.gridMetricValue = _lodash.default.get(this.data, "gridMetricValue") || this._getDefaultGridMetricValue("KPPRA");
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32
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this.preferGridMetric = _lodash.default.get(this.data, "preferGridMetric", false);
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33
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this._metricDescription = {
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34
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KPPRA: `${this.name[0].toUpperCase()}PPRA (${this.name[0]}pt per reciprocal atom)`,
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35
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// KPPRA or QPPRA
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36
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spacing: "grid spacing"
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37
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};
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this.defaultClassNames = "col-xs-12 col-sm-6 col-md-3 col-lg-2";
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}
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40
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41
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// eslint-disable-next-line class-methods-use-this
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42
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getDefaultShift() {
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43
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return 0;
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44
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}
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45
|
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get _defaultDimensions() {
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46
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return this.calculateDimensions({
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47
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gridMetricType: "KPPRA",
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48
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gridMetricValue: this._getDefaultGridMetricValue("KPPRA")
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49
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});
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50
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}
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51
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get _defaultShifts() {
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return Array(3).fill(this.getDefaultShift());
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53
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}
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54
|
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_getDefaultGridMetricValue(metric) {
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55
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switch (metric) {
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56
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case "KPPRA":
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57
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return Math.floor(_settings.globalSettings.defaultKPPRA / this._divisor);
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58
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case "spacing":
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59
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return 0.3;
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60
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default:
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61
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console.error("Metric type not recognized!");
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62
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return 1;
|
|
63
|
-
}
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64
|
-
}
|
|
65
|
-
get _defaultData() {
|
|
66
|
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return {
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|
67
|
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dimensions: this._defaultDimensions,
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68
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shifts: this._defaultShifts,
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69
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gridMetricType: "KPPRA",
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70
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gridMetricValue: this._getDefaultGridMetricValue("KPPRA"),
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71
|
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preferGridMetric: false,
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72
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reciprocalVectorRatios: this.reciprocalVectorRatios
|
|
73
|
-
};
|
|
74
|
-
}
|
|
75
|
-
get _defaultDataWithMaterial() {
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|
76
|
-
const {
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77
|
-
gridMetricType,
|
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78
|
-
gridMetricValue
|
|
79
|
-
} = this;
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|
80
|
-
// if `data` is present and material is updated, prioritize `data` when `preferGridMetric` is not set
|
|
81
|
-
return this.preferGridMetric ? {
|
|
82
|
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dimensions: this.calculateDimensions({
|
|
83
|
-
gridMetricType,
|
|
84
|
-
gridMetricValue
|
|
85
|
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}),
|
|
86
|
-
shifts: this._defaultShifts
|
|
87
|
-
} : this.data || this._defaultData;
|
|
88
|
-
}
|
|
89
|
-
get defaultData() {
|
|
90
|
-
return this.material ? this._defaultDataWithMaterial : this._defaultData;
|
|
91
|
-
}
|
|
92
|
-
get reciprocalVectorRatios() {
|
|
93
|
-
return this.reciprocalLattice.reciprocalVectorRatios.map(r => Number(_math.math.numberToPrecision(r, 3)));
|
|
94
|
-
}
|
|
95
|
-
get jsonSchemaPatchConfig() {
|
|
96
|
-
// Helper function to create vector schema with defaults
|
|
97
|
-
const vector_ = (defaultValue, isStringType = false) => {
|
|
98
|
-
const isArray = Array.isArray(defaultValue);
|
|
99
|
-
return {
|
|
100
|
-
type: "array",
|
|
101
|
-
items: {
|
|
102
|
-
type: isStringType ? "string" : "number",
|
|
103
|
-
...(isArray ? {} : {
|
|
104
|
-
default: defaultValue
|
|
105
|
-
})
|
|
106
|
-
},
|
|
107
|
-
minItems: 3,
|
|
108
|
-
maxItems: 3,
|
|
109
|
-
...(isArray ? {
|
|
110
|
-
default: defaultValue
|
|
111
|
-
} : {})
|
|
112
|
-
};
|
|
113
|
-
};
|
|
114
|
-
return {
|
|
115
|
-
dimensions: vector_(this._defaultDimensions, this.isUsingJinjaVariables),
|
|
116
|
-
shifts: vector_(this.getDefaultShift()),
|
|
117
|
-
reciprocalVectorRatios: vector_(this.reciprocalVectorRatios),
|
|
118
|
-
gridMetricType: {
|
|
119
|
-
default: "KPPRA"
|
|
120
|
-
},
|
|
121
|
-
description: `3D grid with shifts. Default min value for ${this._metricDescription[this.gridMetricType]} is ${this._getDefaultGridMetricValue(this.gridMetricType)}.`,
|
|
122
|
-
required: ["dimensions", "shifts"],
|
|
123
|
-
dependencies: {
|
|
124
|
-
gridMetricType: {
|
|
125
|
-
oneOf: [{
|
|
126
|
-
properties: {
|
|
127
|
-
gridMetricType: {
|
|
128
|
-
enum: ["KPPRA"]
|
|
129
|
-
},
|
|
130
|
-
gridMetricValue: {
|
|
131
|
-
type: "integer",
|
|
132
|
-
minimum: 1,
|
|
133
|
-
title: "Value",
|
|
134
|
-
default: this.gridMetricValue
|
|
135
|
-
},
|
|
136
|
-
preferGridMetric: {
|
|
137
|
-
type: "boolean",
|
|
138
|
-
title: "prefer KPPRA",
|
|
139
|
-
default: this.preferGridMetric
|
|
140
|
-
}
|
|
141
|
-
}
|
|
142
|
-
}, {
|
|
143
|
-
properties: {
|
|
144
|
-
gridMetricType: {
|
|
145
|
-
enum: ["spacing"]
|
|
146
|
-
},
|
|
147
|
-
gridMetricValue: {
|
|
148
|
-
type: "number",
|
|
149
|
-
minimum: 0,
|
|
150
|
-
title: "Value [1/Å]",
|
|
151
|
-
default: this.gridMetricValue
|
|
152
|
-
},
|
|
153
|
-
preferGridMetric: {
|
|
154
|
-
type: "boolean",
|
|
155
|
-
title: "prefer spacing",
|
|
156
|
-
default: this.preferGridMetric
|
|
157
|
-
}
|
|
158
|
-
}
|
|
159
|
-
}]
|
|
160
|
-
}
|
|
161
|
-
}
|
|
162
|
-
};
|
|
163
|
-
}
|
|
164
|
-
get jsonSchema() {
|
|
165
|
-
return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
|
|
166
|
-
}
|
|
167
|
-
get uiSchema() {
|
|
168
|
-
const _arraySubStyle = (emptyValue = 0) => {
|
|
169
|
-
return {
|
|
170
|
-
"ui:options": {
|
|
171
|
-
addable: false,
|
|
172
|
-
orderable: false,
|
|
173
|
-
removable: false
|
|
174
|
-
},
|
|
175
|
-
items: {
|
|
176
|
-
"ui:disabled": this.preferGridMetric,
|
|
177
|
-
// TODO: extract the actual current values from context
|
|
178
|
-
"ui:placeholder": "1",
|
|
179
|
-
"ui:emptyValue": emptyValue,
|
|
180
|
-
"ui:label": false
|
|
181
|
-
}
|
|
182
|
-
};
|
|
183
|
-
};
|
|
184
|
-
return {
|
|
185
|
-
dimensions: _arraySubStyle(1),
|
|
186
|
-
shifts: _arraySubStyle(0),
|
|
187
|
-
gridMetricType: {
|
|
188
|
-
"ui:title": "Grid Metric"
|
|
189
|
-
},
|
|
190
|
-
gridMetricValue: {
|
|
191
|
-
"ui:disabled": !this.preferGridMetric,
|
|
192
|
-
"ui:emptyValue": this.gridMetricValue,
|
|
193
|
-
"ui:placeholder": this.gridMetricValue.toString() // make string to prevent prop type error
|
|
194
|
-
},
|
|
195
|
-
preferGridMetric: {
|
|
196
|
-
"ui:emptyValue": true,
|
|
197
|
-
"ui:disabled": this.isUsingJinjaVariables
|
|
198
|
-
},
|
|
199
|
-
reciprocalVectorRatios: {
|
|
200
|
-
"ui:title": "reciprocal vector ratios",
|
|
201
|
-
"ui:orderable": false,
|
|
202
|
-
"ui:removable": false,
|
|
203
|
-
"ui:readonly": true,
|
|
204
|
-
items: {
|
|
205
|
-
"ui:label": false
|
|
206
|
-
}
|
|
207
|
-
}
|
|
208
|
-
};
|
|
209
|
-
}
|
|
210
|
-
_getDimensionsFromKPPRA(KPPRA) {
|
|
211
|
-
const nAtoms = this.material ? this.material.Basis.nAtoms : 1;
|
|
212
|
-
return this.reciprocalLattice.getDimensionsFromPointsCount(KPPRA / nAtoms);
|
|
213
|
-
}
|
|
214
|
-
_getKPPRAFromDimensions(dimensions) {
|
|
215
|
-
const nAtoms = this.material ? this.material.Basis.nAtoms : 1;
|
|
216
|
-
return dimensions.reduce((a, b) => a * b) * nAtoms;
|
|
217
|
-
}
|
|
218
|
-
static _canTransform(data) {
|
|
219
|
-
return data.preferGridMetric && data.gridMetricType && data.gridMetricValue || !data.preferGridMetric && data.dimensions.every(d => typeof d === "number");
|
|
220
|
-
}
|
|
221
|
-
calculateDimensions({
|
|
222
|
-
gridMetricType,
|
|
223
|
-
gridMetricValue,
|
|
224
|
-
units = _constants.units.angstrom
|
|
225
|
-
}) {
|
|
226
|
-
switch (gridMetricType) {
|
|
227
|
-
case "KPPRA":
|
|
228
|
-
return this._getDimensionsFromKPPRA(gridMetricValue);
|
|
229
|
-
case "spacing":
|
|
230
|
-
return this.reciprocalLattice.getDimensionsFromSpacing(gridMetricValue, units);
|
|
231
|
-
default:
|
|
232
|
-
return [1, 1, 1];
|
|
233
|
-
}
|
|
234
|
-
}
|
|
235
|
-
calculateGridMetric({
|
|
236
|
-
gridMetricType,
|
|
237
|
-
dimensions,
|
|
238
|
-
units = _constants.units.angstrom
|
|
239
|
-
}) {
|
|
240
|
-
switch (gridMetricType) {
|
|
241
|
-
case "KPPRA":
|
|
242
|
-
return this._getKPPRAFromDimensions(dimensions);
|
|
243
|
-
case "spacing":
|
|
244
|
-
return _lodash.default.round(this.reciprocalLattice.getSpacingFromDimensions(dimensions, units), 3);
|
|
245
|
-
default:
|
|
246
|
-
return 1;
|
|
247
|
-
}
|
|
248
|
-
}
|
|
249
|
-
transformData(data) {
|
|
250
|
-
if (!this.constructor._canTransform(data)) {
|
|
251
|
-
return data;
|
|
252
|
-
}
|
|
253
|
-
// dimensions are calculated from grid metric or vice versa
|
|
254
|
-
if (data.preferGridMetric) {
|
|
255
|
-
data.dimensions = this.calculateDimensions(data);
|
|
256
|
-
} else {
|
|
257
|
-
data.gridMetricValue = this.calculateGridMetric(data);
|
|
258
|
-
}
|
|
259
|
-
return data;
|
|
260
|
-
}
|
|
261
|
-
}
|
|
262
|
-
exports.PointsGridFormDataProvider = PointsGridFormDataProvider;
|
|
263
|
-
(0, _MaterialContextMixin.materialContextMixin)(PointsGridFormDataProvider.prototype);
|
|
@@ -1,147 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
|
|
3
|
-
Object.defineProperty(exports, "__esModule", {
|
|
4
|
-
value: true
|
|
5
|
-
});
|
|
6
|
-
exports.PointsPathFormDataProvider = exports.ExplicitPointsPathFormDataProvider = exports.ExplicitPointsPath2PIBAFormDataProvider = void 0;
|
|
7
|
-
var _ade = require("@mat3ra/ade");
|
|
8
|
-
var _math = require("@mat3ra/code/dist/js/math");
|
|
9
|
-
var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
|
|
10
|
-
var _made = require("@mat3ra/made");
|
|
11
|
-
var _underscore = _interopRequireDefault(require("underscore.string"));
|
|
12
|
-
var _ApplicationContextMixin = require("../mixins/ApplicationContextMixin");
|
|
13
|
-
var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
|
|
14
|
-
function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
|
|
15
|
-
function _defineProperty(e, r, t) { return (r = _toPropertyKey(r)) in e ? Object.defineProperty(e, r, { value: t, enumerable: !0, configurable: !0, writable: !0 }) : e[r] = t, e; }
|
|
16
|
-
function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
|
|
17
|
-
function _toPrimitive(t, r) { if ("object" != typeof t || !t) return t; var e = t[Symbol.toPrimitive]; if (void 0 !== e) { var i = e.call(t, r || "default"); if ("object" != typeof i) return i; throw new TypeError("@@toPrimitive must return a primitive value."); } return ("string" === r ? String : Number)(t); } /* eslint-disable max-classes-per-file */ /* eslint react/prop-types: 0 */
|
|
18
|
-
const defaultPoint = "Г";
|
|
19
|
-
const defaultSteps = 10;
|
|
20
|
-
class PointsPathFormDataProvider extends _ade.JSONSchemaFormDataProvider {
|
|
21
|
-
constructor(config) {
|
|
22
|
-
super(config);
|
|
23
|
-
_defineProperty(this, "jsonSchemaId", "context-providers-directory/points-path-data-provider");
|
|
24
|
-
this.initMaterialContextMixin();
|
|
25
|
-
this.initApplicationContextMixin();
|
|
26
|
-
this.reciprocalLattice = new _made.Made.ReciprocalLattice(this.material.lattice);
|
|
27
|
-
this.symmetryPoints = this.symmetryPointsFromMaterial;
|
|
28
|
-
}
|
|
29
|
-
get isEditedIsSetToFalseOnMaterialUpdate() {
|
|
30
|
-
return this.isMaterialUpdated || this.isMaterialCreatedDefault;
|
|
31
|
-
}
|
|
32
|
-
get defaultData() {
|
|
33
|
-
return this.reciprocalLattice.defaultKpointPath;
|
|
34
|
-
}
|
|
35
|
-
get symmetryPointsFromMaterial() {
|
|
36
|
-
return this.reciprocalLattice.symmetryPoints;
|
|
37
|
-
}
|
|
38
|
-
get jsonSchemaPatchConfig() {
|
|
39
|
-
const points = [].concat(this.symmetryPoints).map(x => x.point);
|
|
40
|
-
return {
|
|
41
|
-
"items.properties.point": {
|
|
42
|
-
default: defaultPoint,
|
|
43
|
-
enum: points
|
|
44
|
-
},
|
|
45
|
-
"items.properties.steps": {
|
|
46
|
-
default: defaultSteps
|
|
47
|
-
}
|
|
48
|
-
};
|
|
49
|
-
}
|
|
50
|
-
get jsonSchema() {
|
|
51
|
-
return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
|
|
52
|
-
}
|
|
53
|
-
|
|
54
|
-
// eslint-disable-next-line class-methods-use-this
|
|
55
|
-
get uiSchema() {
|
|
56
|
-
return {
|
|
57
|
-
items: {}
|
|
58
|
-
};
|
|
59
|
-
}
|
|
60
|
-
get uiSchemaStyled() {
|
|
61
|
-
return {
|
|
62
|
-
items: {
|
|
63
|
-
point: this.defaultFieldStyles,
|
|
64
|
-
steps: this.defaultFieldStyles
|
|
65
|
-
}
|
|
66
|
-
};
|
|
67
|
-
}
|
|
68
|
-
|
|
69
|
-
// eslint-disable-next-line class-methods-use-this
|
|
70
|
-
get templates() {
|
|
71
|
-
return {};
|
|
72
|
-
}
|
|
73
|
-
getBrillouinZoneImageComponent(title) {
|
|
74
|
-
const hasRequiredFn = typeof this.material.getBrillouinZoneImageComponent === "function";
|
|
75
|
-
if (!hasRequiredFn) {
|
|
76
|
-
console.log("PointsPathFormDataProvider: Material class has no function" + " 'getBrillouinZoneImageComponent'! Returning empty Object instead.");
|
|
77
|
-
return null;
|
|
78
|
-
}
|
|
79
|
-
return this.material.getBrillouinZoneImageComponent(title);
|
|
80
|
-
}
|
|
81
|
-
get useExplicitPath() {
|
|
82
|
-
return this.application.name === "vasp";
|
|
83
|
-
}
|
|
84
|
-
|
|
85
|
-
// override yieldData to avoid storing explicit path in saved context
|
|
86
|
-
yieldDataForRendering() {
|
|
87
|
-
return this.yieldData(this.useExplicitPath);
|
|
88
|
-
}
|
|
89
|
-
transformData(path = [], useExplicitPath = false) {
|
|
90
|
-
const rawData = path.map(p => {
|
|
91
|
-
const point = this.symmetryPoints.find(sp => sp.point === p.point);
|
|
92
|
-
return {
|
|
93
|
-
...p,
|
|
94
|
-
coordinates: point.coordinates
|
|
95
|
-
};
|
|
96
|
-
});
|
|
97
|
-
const processedData = useExplicitPath ? this._convertToExplicitPath(rawData) : rawData;
|
|
98
|
-
// make coordinates into string and add formatting
|
|
99
|
-
return processedData.map(p => {
|
|
100
|
-
const coordinates = this.is2PIBA ? this.get2PIBACoordinates(p.coordinates) : p.coordinates;
|
|
101
|
-
p.coordinates = coordinates.map(c => _underscore.default.sprintf("%14.9f", c));
|
|
102
|
-
return p;
|
|
103
|
-
});
|
|
104
|
-
}
|
|
105
|
-
get2PIBACoordinates(point) {
|
|
106
|
-
return this.reciprocalLattice.getCartesianCoordinates(point);
|
|
107
|
-
}
|
|
108
|
-
|
|
109
|
-
// Initially, path contains symmetry points with steps counts.
|
|
110
|
-
// This function explicitly calculates each point between symmetry points by step counts.
|
|
111
|
-
// eslint-disable-next-line class-methods-use-this
|
|
112
|
-
_convertToExplicitPath(path) {
|
|
113
|
-
const points = [];
|
|
114
|
-
for (let i = 0; i < path.length - 1; i++) {
|
|
115
|
-
const startPoint = path[i];
|
|
116
|
-
const endPoint = path[i + 1];
|
|
117
|
-
const middlePoints = _math.math.calculateSegmentsBetweenPoints3D(startPoint.coordinates, endPoint.coordinates, startPoint.steps);
|
|
118
|
-
points.push(startPoint.coordinates);
|
|
119
|
-
points.push(...middlePoints);
|
|
120
|
-
// Include endPoint into path for the last section, otherwise it will be included by next loop iteration
|
|
121
|
-
if (path.length - 2 === i) points.push(endPoint.coordinates);
|
|
122
|
-
}
|
|
123
|
-
return points.map(x => {
|
|
124
|
-
return {
|
|
125
|
-
coordinates: x,
|
|
126
|
-
steps: 1
|
|
127
|
-
};
|
|
128
|
-
});
|
|
129
|
-
}
|
|
130
|
-
}
|
|
131
|
-
exports.PointsPathFormDataProvider = PointsPathFormDataProvider;
|
|
132
|
-
class ExplicitPointsPathFormDataProvider extends PointsPathFormDataProvider {
|
|
133
|
-
// eslint-disable-next-line class-methods-use-this
|
|
134
|
-
get useExplicitPath() {
|
|
135
|
-
return true;
|
|
136
|
-
}
|
|
137
|
-
}
|
|
138
|
-
exports.ExplicitPointsPathFormDataProvider = ExplicitPointsPathFormDataProvider;
|
|
139
|
-
class ExplicitPointsPath2PIBAFormDataProvider extends ExplicitPointsPathFormDataProvider {
|
|
140
|
-
// eslint-disable-next-line class-methods-use-this
|
|
141
|
-
get is2PIBA() {
|
|
142
|
-
return true;
|
|
143
|
-
}
|
|
144
|
-
}
|
|
145
|
-
exports.ExplicitPointsPath2PIBAFormDataProvider = ExplicitPointsPath2PIBAFormDataProvider;
|
|
146
|
-
(0, _MaterialContextMixin.materialContextMixin)(PointsPathFormDataProvider.prototype);
|
|
147
|
-
(0, _ApplicationContextMixin.applicationContextMixin)(PointsPathFormDataProvider.prototype);
|
|
@@ -1,25 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
|
|
3
|
-
Object.defineProperty(exports, "__esModule", {
|
|
4
|
-
value: true
|
|
5
|
-
});
|
|
6
|
-
exports.default = void 0;
|
|
7
|
-
var _ade = require("@mat3ra/ade");
|
|
8
|
-
var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
|
|
9
|
-
function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
|
|
10
|
-
function _defineProperty(e, r, t) { return (r = _toPropertyKey(r)) in e ? Object.defineProperty(e, r, { value: t, enumerable: !0, configurable: !0, writable: !0 }) : e[r] = t, e; }
|
|
11
|
-
function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
|
|
12
|
-
function _toPrimitive(t, r) { if ("object" != typeof t || !t) return t; var e = t[Symbol.toPrimitive]; if (void 0 !== e) { var i = e.call(t, r || "default"); if ("object" != typeof i) return i; throw new TypeError("@@toPrimitive must return a primitive value."); } return ("string" === r ? String : Number)(t); }
|
|
13
|
-
class ExecutableContextProvider extends _ade.ContextProvider {
|
|
14
|
-
constructor(config) {
|
|
15
|
-
super({
|
|
16
|
-
...config,
|
|
17
|
-
domain: "executable"
|
|
18
|
-
});
|
|
19
|
-
_defineProperty(this, "jsonSchemaId", "context-provider");
|
|
20
|
-
}
|
|
21
|
-
get jsonSchema() {
|
|
22
|
-
return _JSONSchemasInterface.default.getSchemaById(this.jsonSchemaId);
|
|
23
|
-
}
|
|
24
|
-
}
|
|
25
|
-
exports.default = ExecutableContextProvider;
|