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.theme module

Central visual theme for the AiiDAlab ChemShell application.

This module provides a single stylesheet, injected once at the application root, that gives the app a consistent modern look. It is built on CSS custom properties (design tokens) so the whole app can be retuned from one place, and so that dark mode is a matter of overriding a handful of variables.

Usage

Add APP_ROOT_CLASS to the top-level application container and include the widget returned by chemshell_theme() once among its children:

view = ipw.VBox(children=[chemshell_theme(), header, body, footer])
view.add_class(APP_ROOT_CLASS)

All rules are scoped under .{APP_ROOT_CLASS} so the theme does not leak into other AiiDAlab apps sharing the same page. The design tokens live on :root (they are inert until referenced by a scoped rule).

aiidalab_chemshell.common.theme.APPBAR_CLASS = 'chemshell-appbar'

CSS class applied to the header “app bar” (logo, subtitle and quick-access buttons). See chemshell_appbar().

aiidalab_chemshell.common.theme.APP_ROOT_CLASS = 'chemshell-app'

CSS class applied to the top-level application container. All theme rules are scoped under this class.

aiidalab_chemshell.common.theme.chemshell_appbar(children)

Return a header “app bar” VBox wrapping the given children.

The returned box carries APPBAR_CLASS and is styled as a muted surface band. Intended to hold the logo, subtitle and quick-access buttons at the top of a page.

Parameters:

children (list of ipywidgets.Widget) – Widgets to place inside the app bar (e.g. logo, subtitle, nav buttons).

Returns:

The styled app-bar container.

Return type:

ipywidgets.VBox

aiidalab_chemshell.common.theme.chemshell_theme()

Return an HTML widget carrying the application theme stylesheet.

Include the returned widget once among the children of the top-level application container, and apply APP_ROOT_CLASS to that container. The <style> block is global to the page, so a single instance suffices.

Returns:

A hidden widget holding the stylesheet.

Return type:

ipywidgets.HTML

aiidalab_chemshell.common.utils module

Small common widgets used accross the application.

aiidalab_chemshell.common.utils.CHEMSHELL_BUTTON_CLASS = 'chemshell-sleek-btn'

CSS class applied to buttons that should use the sleek/modern styling.

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

Bases: HBox

Widget for displaying a loading spinner.

aiidalab_chemshell.common.utils.add_button_style_class(*buttons)

Apply the sleek styling class to one or more buttons.

Note that the accompanying stylesheet from sleek_button_style() must also be present in the rendered layout for the styling to take effect.

Parameters:

*buttons (ipywidgets.Button) – Buttons to receive the CHEMSHELL_BUTTON_CLASS CSS class.

aiidalab_chemshell.common.utils.chemshell_button_style()

Return an HTML widget carrying the sleek button stylesheet.

Include the returned widget once in a layout that contains buttons styled via sleek_buttons(). The <style> block is global to the page, so a single instance is enough even if it appears multiple times.

Returns:

A zero-height widget holding the stylesheet.

Return type:

ipywidgets.HTML

Module contents

Package for general common components.