aiidalab_chemshell.common package

Submodules

aiidalab_chemshell.common.chemshell module

Module containing common settings for configuring ChemShell.

class aiidalab_chemshell.common.chemshell.BasisSetOptions(*values)

Bases: Enum

Pre-defined basis set levels for simplified ChemShell inputs.

BALANCED = 1
FAST = 0
QUALITY = 2
property label: str

Convert enum value to a string representation for ChemShell input.

class aiidalab_chemshell.common.chemshell.WorkflowOptions(*values)

Bases: Enum

Enum defining the available ChemShell based AiiDA workflows.

ATOMIC_ENERGIES = 2
GEOMETRY = 0
NEB = 3
SINGLE_POINT = 1
property label: str

Convert enum value into a more human readable string.

property tab_label: str

Create a tab title for the given enum option.

aiidalab_chemshell.common.navigation module

Module handling navigation controls within the app.

class aiidalab_chemshell.common.navigation.QuickAccessButtons(*args: t.Any, **kwargs: t.Any)

Bases: HBox

Quick access buttons present in the apps header and start banner.

aiidalab_chemshell.common.node_viewers module

Defines a custom AiiDA node visualiser.

class aiidalab_chemshell.common.node_viewers.CustomAiidaNodeViewWidget(*args: t.Any, **kwargs: t.Any)

Bases: VBox

Custom viewer based on a specific AiiDA node type.

An extension of the aiida_widgets_base.viewers.AiidaNodeViewWidget enabling more customisability when registering viewers with nodes returned from ChemShell jobs. The main outline is taken from the base aiidalab_widgets_base viewer with an extended viewer() method which allows handling of node types which the base viewer has no registered visualisation widgets.

node

A trait whose value must be an instance of a specified class.

The value can also be an instance of a subclass of the specified class.

Subclasses can declare default classes by overriding the klass attribute

class aiidalab_chemshell.common.node_viewers.VibrationalModesViewWidget(*args: t.Any, **kwargs: t.Any)

Bases: VBox

Custom widget to display vibrational modes produced from ChemShell.

aiidalab_chemshell.common.structure_uploader module

Widget for selecting an input structure from various sources.

class aiidalab_chemshell.common.structure_uploader.StructureSelectionWidget(*args: t.Any, **kwargs: t.Any)

Bases: VBox, HasTraits

Widget for selecting an input structre from various sources.

disable(val: bool = True) → None

Disable the widget and all children.

structure_data

A trait whose value must be an instance of a specified class.

The value can also be an instance of a subclass of the specified class.

Subclasses can declare default classes by overriding the klass attribute

structure_file

A trait whose value must be an instance of a specified class.

The value can also be an instance of a subclass of the specified class.

Subclasses can declare default classes by overriding the klass attribute

trajectory_data

A trait whose value must be an instance of a specified class.

The value can also be an instance of a subclass of the specified class.

Subclasses can declare default classes by overriding the klass attribute

aiidalab_chemshell.common.utils module

Small common widgets used accross the application.

class aiidalab_chemshell.common.utils.LoadingWidget(*args: t.Any, **kwargs: t.Any)

Bases: HBox

Widget for displaying a loading spinner.

Module contents

Package for general common components.