AiiDA-FLEUR Code and Data Plugins

AiiDA-FLEUR plugin consists of three main parts:

  1. FLEUR input generator (Fleur input generator plugin)
  2. FleurinpData structure (FleurinpData)
  3. Fleurinpmodifier structure (Fleurinpmodifier)
  4. FLEUR code (FLEUR code plugin)

Fleur input generator represents inpgen code, FLEUR code represents fleur and fleur_MPI codes. 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 provinance.

Other codes from the Fleur family (GFleur) or which are built on top of FLEUR (Spex) are not supported yet.