aiidalab_chemshell.wizards.workflows package

Submodules

aiidalab_chemshell.wizards.workflows.geometry_optimisation module

Defines the input widget for the base geometry optimisation workflow.

class aiidalab_chemshell.wizards.workflows.geometry_optimisation.ChemShellOptionsWidget(*args: t.Any, **kwargs: t.Any)

Bases: VBox

Widget for selecting the ChemShell input options.

disable(val: bool) → None

Disable the input fields.

render()

Render the options widget contents if not already rendered.

aiidalab_chemshell.wizards.workflows.isolated_atoms module

Defines the input widget for the Isolated Atomic Energy workflow.

class aiidalab_chemshell.wizards.workflows.isolated_atoms.IsolatedAtomEnergyWidget(*args: t.Any, **kwargs: t.Any)

Bases: VBox

Widget for selecting ChemShell input options.

disable(disable: bool = True) → None

Disable/Enable the wigets input options.

render() → None

Render the widget.

aiidalab_chemshell.wizards.workflows.main_view module

The main view for the workflow wizard step.

class aiidalab_chemshell.wizards.workflows.main_view.BatchWorkflowWizardStep(*args: t.Any, **kwargs: t.Any)

Bases: VBox, WizardAppWidgetStep

Wizard step for configuring the single point energy options for a batch.

Reuses the standard SinglePointCalcWidget (the same widget used on the main calculation page) so that every item in the batch is run with an identical single point energy configuration.

render()

Render the wizard contents if not already rendered.

class aiidalab_chemshell.wizards.workflows.main_view.WorkflowWizardStep(*args: t.Any, **kwargs: t.Any)

Bases: VBox, WizardAppWidgetStep

Wizard setup for the calculation workflow.

render()

Render the wizard contents if not already rendered.

aiidalab_chemshell.wizards.workflows.neb module

Defines the input widget for the nudged elastic band workflow.

class aiidalab_chemshell.wizards.workflows.neb.NEBOptionsWidget(*args: t.Any, **kwargs: t.Any)

Bases: VBox

Widget for setting up an NEB calculation.

disable(val: bool = True) → None

Disable the input fields within the widget.

render() → None

Render the widget.

aiidalab_chemshell.wizards.workflows.single_point module

Defines the input widget for the a base single point energy calculation.

class aiidalab_chemshell.wizards.workflows.single_point.DerivativeOptions(*args: t.Any, **kwargs: t.Any)

Bases: HBox, HasTraits

Inline derivative checkboxes.

disable(change: dict) → None

Disable the contained widgets.

disabled

A boolean (True, False) trait.

class aiidalab_chemshell.wizards.workflows.single_point.SinglePointCalcWidget(*args: t.Any, **kwargs: t.Any)

Bases: VBox

Widget for specifying ChemShell SP calculation inputs.

disable(disable: bool = True) → None

Disable/Enable the wigets input options.

render() → None

Render the widget.

Module contents

Module to define different view components for ChemShell workflow configuration.

class aiidalab_chemshell.wizards.workflows.BatchWorkflowWizardStep(*args: t.Any, **kwargs: t.Any)

Bases: VBox, WizardAppWidgetStep

Wizard step for configuring the single point energy options for a batch.

Reuses the standard SinglePointCalcWidget (the same widget used on the main calculation page) so that every item in the batch is run with an identical single point energy configuration.

render()

Render the wizard contents if not already rendered.

class aiidalab_chemshell.wizards.workflows.WorkflowWizardStep(*args: t.Any, **kwargs: t.Any)

Bases: VBox, WizardAppWidgetStep

Wizard setup for the calculation workflow.

render()

Render the wizard contents if not already rendered.