aiida-cusp – a Custodian based VASP Plugin for AiiDA

The aiida-cusp plugin is an AiiDA plugin for VASP optionally utilizing Custodian to run the VASP calculations with automated error correction. Contrary to error correction methods that may be implemented directly in AiiDA workflows that allow for error corrections on the workflows’ step level, the Custodian interface of this plugin introduces error corrections for VASP on the calculation’s runtime level. In addition to the error correction of VASP calculations this plugin was also designed with fast and easy pre- and post-processing in mind. Thus, all data types serving as inputs and outputs to the calculators, implemented by this plugin, are tightly connected to the Pymatgen framework maintaining direct access to the therein implemented set of atomistic tools.

Module Reference

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