AiiDA-FLEUR Data Plugins

AiiDA-FLEUR data plugins include:

1. FleurinpData structure (FleurinpData)

2. FleurinpModifier structure (FleurinpModifier)

FleurinpData is a Data 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.

• FleurinpData
  • Description/Features
  • Properties
  • User Methods
  • Setting up atom labels
• FleurinpModifier
  • Description
  • Usage
  • User Methods
    • General methods
    • Modification registration methods