aiidalab 21.4.0

Meta package for the AiiDAlab python environment.

AiiDAlab package

The aiidalab package sets up the python environment found on the AiiDAlab. Amongst others, this includes

• a wide range of aiida plugins
• jupyter
• AiiDAlab base widgets
• ...

The relevant jupyter notebook extensions are enabled automatically.

Note: This is the development version for AiiDA 1.0.

Installation

# install latest version from pypi
pip install aiidalab
# note: pip can *enable* nbextensions [1,2], but not install them
jupyter nbextension install --sys-prefix --py fileupload

[1] See the jupyter-notebook documentation [2] http://jupyter-contrib-nbextensions.readthedocs.io/en/latest/install.html

Documentation

The documentation can be found on the following web page.

Testing

# install latest version from github
pip install git+https://github.com/aiidalab/aiidalab-metapkg
jupyter nbextension install --sys-prefix --py fileupload

Note: pip install -e . does not process the data_files and thus does not enable the jupyter extensions.

License

MIT

Citation

Users of AiiDAlab are kindly asked to cite the following publication in their own work:

A. V. Yakutovich et al., Comp. Mat. Sci. 188, 110165 (2021). DOI:10.1016/j.commatsci.2020.110165

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.