aiidalab-widgets-base 1.0.0b1

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aiidalab-widgets-base

Reusable widgets for applications in the AiiDA lab.

Installation

Install the aiidalab_widgets_base python package via:

pip install aiidalab-widgets-base 

Install the corresponding aiidalab-widgets-base AiiDA lab application via the app manager as usual.

Optional dependencies

• The SmilesWidget widget requires the OpenBabel library.

Usage

Using the widgets usually just involves importing and displaying them. For demos, have a look at the jupyter notebooks (.ipynb extension) in this folder.

Structures

Uploading structures

from aiidalab_widgets_base import StructureUploadWidget
from IPython.display import display

widget = StructureUploadWidget()
# Enforce node format to be CifData:
# widget = StructureUploadWidget(node_class='CifData')
display(widget)

Codes

Selecting codes

from aiidalab_widgets_base import CodeDropdown
from IPython.display import display

# Select from installed codes for 'zeopp.network' input plugin
dropdown = CodeDropdown(input_plugin='zeopp.network')
display(dropdown)

dropdown.selected_code  # returns selected code

License

MIT

Contact

[e-mail]

Acknowledgements

This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation, as well as by the MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598.