aiidalab_chemshell.wizards package

Subpackages

• aiidalab_chemshell.wizards.workflows package
  • Submodules
  • aiidalab_chemshell.wizards.workflows.geometry_optimisation module
    • ChemShellOptionsWidget
      • ChemShellOptionsWidget.disable()
      • ChemShellOptionsWidget.render()
  • aiidalab_chemshell.wizards.workflows.isolated_atoms module
    • IsolatedAtomEnergyWidget
      • IsolatedAtomEnergyWidget.disable()
      • IsolatedAtomEnergyWidget.render()
  • aiidalab_chemshell.wizards.workflows.main_view module
    • BatchWorkflowWizardStep
      • BatchWorkflowWizardStep.render()
    • WorkflowWizardStep
      • WorkflowWizardStep.render()
  • aiidalab_chemshell.wizards.workflows.neb module
    • NEBOptionsWidget
      • NEBOptionsWidget.disable()
      • NEBOptionsWidget.render()
  • aiidalab_chemshell.wizards.workflows.single_point module
    • DerivativeOptions
      • DerivativeOptions.disable()
      • DerivativeOptions.disabled
    • SinglePointCalcWidget
      • SinglePointCalcWidget.disable()
      • SinglePointCalcWidget.render()
  • Module contents
    • BatchWorkflowWizardStep
      • BatchWorkflowWizardStep.render()
    • WorkflowWizardStep
      • WorkflowWizardStep.render()

Submodules

aiidalab_chemshell.wizards.main_app module

Defines the core wizard widgets for the AiiDAlab ChemShell application pages.

class aiidalab_chemshell.wizards.main_app.BaseWizardWidget(*args: t.Any, **kwargs: t.Any)

Bases: VBox

The shared application construction wizard.

A single wizard widget backing both the “New Calculation” and “Batch Processing” pages.

on_step_change(change)

Switch between wizard steps when selected by the user.

property steps

Alias to the wizard’s steps list.

class aiidalab_chemshell.wizards.main_app.BatchWizardWidget(*args: t.Any, **kwargs: t.Any)

Bases: BaseWizardWidget

The batch processing application construction wizard.

class aiidalab_chemshell.wizards.main_app.MainWizardWidget(*args: t.Any, **kwargs: t.Any)

Bases: BaseWizardWidget

The main “New Calculation” application construction wizard.

aiidalab_chemshell.wizards.resources module

Defines the model and view for the resource setup stage.

class aiidalab_chemshell.wizards.resources.ComputationalResourcesWizardStep(*args: t.Any, **kwargs: t.Any)

Bases: VBox, WizardAppWidgetStep

Main view for the resource setup stage.

render()

Render the wizard’s contents if not already rendered.

class aiidalab_chemshell.wizards.resources.ResourceSetupBox(*args: t.Any, **kwargs: t.Any)

Bases: VBox

A box widget for defining computational resources.

update_codes(_=None) → None

Update the list of available codes.

aiidalab_chemshell.wizards.results module

Module for defining widgets/models for viewing process progress and results.

class aiidalab_chemshell.wizards.results.ResultsWizardStep(*args: t.Any, **kwargs: t.Any)

Bases: VBox, WizardAppWidgetStep

Wizard for viewing process progress and results.

render() → None

Render the wizard’s uninitialised content.

aiidalab_chemshell.wizards.structure module

Defines the model and view components for the structure setup stage.

class aiidalab_chemshell.wizards.structure.StructureWizardStep(*args: t.Any, **kwargs: t.Any)

Bases: VBox, WizardAppWidgetStep

Wizard for structure selection and manipulation.

A step in a wizard based process widget which allows a user to configure a chemical structure to be used in their workflow.

render()

Render the wizard’s contents if not already rendered.

submit_structure(_)

Submit the structure step.

Module contents

Module defining the various Wizard based widgets.