ase-weas-widget 0.2.0

Visualizer plugin to use ase with weas-widget

ase-weas-widget

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Table of Contents

• ase-weas-widget
  • Table of Contents
  • Installation
  • Usage
  • How it works
  • License

Installation

pip install ase-weas-widget

This should install weas-widget as the dependency if it is not installed. Please refer to the weas-widget repository for examples in order to verifying its correct installation.

Usage

This plugin allows viewing ase.Atoms object using ase.visualize.view via the weas-widget in a notebook environment:

from ase.build import bulk
from ase.visualize import view
atoms = bulk('Si', 'diamond', 5.4)
view(atoms.repeat((2,2,2)), viewer='weas')

Output example:

The appearance of the resulting plot can be customized with a callback function that modifies the underlying WeasWidget object:

def apply_vesta(viewer):
    """Callback to customize the WeasWidget object"""
    viewer.avr.model_style = 1
    viewer.avr.show_bonded_atoms = True
    viewer.avr.color_type = "VESTA"
    
atoms = bulk('Si', 'diamond', 5.4)
view(atoms.repeat((2,2,2)), viewer='weas', mods=apply_vesta)

Output example:

or equivalently using a pre-defined modifier function (callback) (see here for available options):

atoms = bulk('Si', 'diamond', 5.4)
view(atoms.repeat((2,2,2)), viewer='weas', presets='vesta,ball')

Please refer to the documentation of weas-widget for details about how to control and modify the output.

How it works

This plugin simply interfaces the WeasWidget object with the ase.visualize module. The view function returns the WeasWidget which is constructed from the ase.Atoms object as the output. The latter is then displayed by Jupyter.

License

ase-weas-widget is distributed under the terms of the MIT license.