AiiDA-FLEUR Data Plugins

AiiDA-FLEUR data plugins include:

  1. FleurinpData structure (FleurinpData)
  2. FleurinpModifier structure (FleurinpModifier)

FleurinpData is a DataStructure type that represents input files needed for the FLEUR code and methods to work with them. They include inp.xml and some other situational files. Finally, FleurinpModifier consists of methods to change existing FleurinpData in a way to preserve data provenance.