AiiDA plugin for CASTEP

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Welcome to the documentation of aiida-castep

CASTEP is a plane-wave pseudopotential density functional theory code. This plugin allow CASTEP calculations to be run using AiiDA.

The plugin is available at http://gitlab.com/bz1/aiida-castep.

If you use this plugin and/or AiiDA for your research, please cite the following work:

Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016); http://dx.doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.

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