.babelrc
.eslintrc.json
.gitignore
.nycrc
.pre-commit-config.yaml
.prettierrc
LICENSE.md
README.md
mat3ra-wode-0.0.0.tgz
package-lock.json
package.json
pyproject.toml
tsconfig-transpile.json
tsconfig.json
.cursor/rules/context-provider-data-layers.mdc
.github/workflows/cicd.yml
.husky/pre-commit
scripts/generate-mixins.ts
src/js/Subworkflow.ts
src/js/Workflow.ts
src/js/enums.ts
src/js/index.ts
src/js/context/mixins/ApplicationContextMixin.ts
src/js/context/mixins/MaterialContextMixin.ts
src/js/context/mixins/MaterialsContextMixin.ts
src/js/context/mixins/MaterialsSetContextMixin.ts
src/js/context/providers/BoundaryConditionsFormDataManager.ts
src/js/context/providers/CollinearMagnetizationDataManager.ts
src/js/context/providers/IonDynamicsDataManager.ts
src/js/context/providers/MLSettingsDataManager.ts
src/js/context/providers/MLTrainTestSplitDataManager.ts
src/js/context/providers/NEBFormDataManager.ts
src/js/context/providers/NonCollinearMagnetizationDataManager.ts
src/js/context/providers/PlanewaveCutoffDataManager.ts
src/js/context/providers/index.ts
src/js/context/providers/settings.ts
src/js/context/providers/Hubbard/HubbardContextManagerLegacy.ts
src/js/context/providers/Hubbard/HubbardContextProvider.ts
src/js/context/providers/Hubbard/HubbardJContextManager.ts
src/js/context/providers/Hubbard/HubbardUContextManager.ts
src/js/context/providers/Hubbard/HubbardVContextManager.ts
src/js/context/providers/PointsGrid/IGridFormDataManager.ts
src/js/context/providers/PointsGrid/KGridFormDataManager.ts
src/js/context/providers/PointsGrid/PointsGridFormDataProvider.ts
src/js/context/providers/PointsGrid/QGridFormDataManager.ts
src/js/context/providers/PointsPath/ExplicitKPath2PIBAFormDataManager.ts
src/js/context/providers/PointsPath/ExplicitKPathFormDataManager.ts
src/js/context/providers/PointsPath/IPathFormDataManager.ts
src/js/context/providers/PointsPath/KPathFormDataManager.ts
src/js/context/providers/PointsPath/PointsPathFormDataProvider.ts
src/js/context/providers/PointsPath/QPathFormDataManager.ts
src/js/context/providers/base/ContextProvider.ts
src/js/context/providers/base/JSONSchemaDataProvider.ts
src/js/context/providers/base/JSONSchemaFormDataProvider.ts
src/js/context/providers/by_application/espresso/QENEBInputDataManager.ts
src/js/context/providers/by_application/espresso/QEPWXInputDataManager.ts
src/js/context/providers/by_application/nwchem/NWChemInputDataManager.ts
src/js/context/providers/by_application/vasp/VASPInputDataManager.ts
src/js/context/providers/by_application/vasp/VASPNEBInputDataManager.ts
src/js/convergence/ConvergenceParameter.ts
src/js/convergence/NonUniformKGridConvergence.ts
src/js/convergence/UniformKGridConvergence.ts
src/js/convergence/factory.ts
src/js/generated/AssertionUnitSchemaMixin.ts
src/js/generated/AssignmentUnitSchemaMixin.ts
src/js/generated/BaseUnitSchemaMixin.ts
src/js/generated/ConditionUnitSchemaMixin.ts
src/js/generated/ExecutionUnitInputSchemaMixin.ts
src/js/generated/ExecutionUnitSchemaMixin.ts
src/js/generated/IOUnitSchemaMixin.ts
src/js/generated/MapUnitSchemaMixin.ts
src/js/generated/ReduceUnitSchemaMixin.ts
src/js/generated/StatusSchemaMixin.ts
src/js/generated/SubworkflowSchemaMixin.ts
src/js/generated/SubworkflowUnitSchemaMixin.ts
src/js/generated/WorkflowSchemaMixin.ts
src/js/units/AssertionUnit.ts
src/js/units/AssignmentUnit.ts
src/js/units/BaseUnit.ts
src/js/units/ConditionUnit.ts
src/js/units/ExecutionUnit.ts
src/js/units/ExecutionUnitInput.ts
src/js/units/IOUnit.ts
src/js/units/MapUnit.ts
src/js/units/ReduceUnit.ts
src/js/units/SubworkflowUnit.ts
src/js/units/factory.ts
src/js/units/index.ts
src/js/units/mixins/RuntimeItemsUILogicMixin.ts
src/js/utils/baseUnits.ts
src/js/utils/index.ts
src/js/utils/units.ts
src/js/utils/workflow.ts
src/js/workflows/default.ts
src/py/mat3ra/__init__.py
src/py/mat3ra/wode/__init__.py
src/py/mat3ra/wode/context/__init__.py
src/py/mat3ra/wode/context/providers/__init__.py
src/py/mat3ra/wode/context/providers/planewave_cutoffs_context_provider.py
src/py/mat3ra/wode/context/providers/points_grid_data_provider.py
src/py/mat3ra/wode/context/providers/points_path_data_provider.py
src/py/mat3ra/wode/context/providers/by_application/__init__.py
src/py/mat3ra/wode/context/providers/by_application/executable_context_provider.py
src/py/mat3ra/wode/context/providers/by_application/espresso/__init__.py
src/py/mat3ra/wode/context/providers/by_application/espresso/qe_pwx_context_provider.py
src/py/mat3ra/wode/mixins/__init__.py
src/py/mat3ra/wode/mixins/flowchart_units_manager.py
src/py/mat3ra/wode/subworkflows/__init__.py
src/py/mat3ra/wode/subworkflows/convergence_mixin.py
src/py/mat3ra/wode/subworkflows/subworkflow.py
src/py/mat3ra/wode/subworkflows/convergence/__init__.py
src/py/mat3ra/wode/subworkflows/convergence/factory.py
src/py/mat3ra/wode/subworkflows/convergence/non_uniform_kgrid.py
src/py/mat3ra/wode/subworkflows/convergence/non_uniform_kgrid_2d.py
src/py/mat3ra/wode/subworkflows/convergence/parameter.py
src/py/mat3ra/wode/subworkflows/convergence/uniform_kgrid.py
src/py/mat3ra/wode/units/__init__.py
src/py/mat3ra/wode/units/builders.py
src/py/mat3ra/wode/units/execution.py
src/py/mat3ra/wode/units/execution_unit_input.py
src/py/mat3ra/wode/units/subworkflow.py
src/py/mat3ra/wode/units/unit.py
src/py/mat3ra/wode/workflows/__init__.py
src/py/mat3ra/wode/workflows/workflow.py
src/py/mat3ra_wode.egg-info/PKG-INFO
src/py/mat3ra_wode.egg-info/SOURCES.txt
src/py/mat3ra_wode.egg-info/dependency_links.txt
src/py/mat3ra_wode.egg-info/requires.txt
src/py/mat3ra_wode.egg-info/top_level.txt
tests/fixtures/workflow_hashes.json
tests/js/Workflow.test.ts
tests/js/assertNotNull.ts
tests/js/executionUnit.contextProviders.test.ts
tests/js/kpath.vaspBands.test.ts
tests/js/setup.js
tests/js/subworkflow.standata.integration.test.ts
tests/js/unitFactory.test.ts
tests/py/test_convergence.py
tests/py/test_flowchart_units_manager.py
tests/py/test_subworkflow.py
tests/py/test_unit.py
tests/py/test_workflow.py
tests/py/context/test_planewave_cutoffs_context_provider.py
tests/py/context/test_points_grid_data_provider.py
tests/py/context/test_points_path_data_provider.py
tests/py/units/__init__.py
tests/py/units/test_execution_unit.py
tests/py/units/test_subworkflow_unit.py
types/periodic-table.d.ts