README.md

ase-fleur

Package adding IO/calculator functionalities for the FLEUR code to the ase package. Uses the general IO package masci-tools for reading and writing Fleur input/output files.

IO functionality

By installing this package ase gains the ability to read/write the following files

• .xml files used by the Fleur code (read-only) (format name fleur-xml)
• out.xml files produced by the Fleur code (read-only) (format name fleur-outxml)
• input files for the Fleur input generator (inpgen or input generator have to appear in the title comment for automatic detection) (format name fleur-inpgen)

from ase.io import read, write

atom = read('inp.xml')
atom = read('inp_fleur', format='fleur-inpgen')

write('new_inp', format='fleur-inpgen')

Calculator

Setting up a Fleur executable:

from ase_fleur import FleurProfile

profile = FleurProfile(['<path/to/fleur/executable>'],
                       ['<path/to/inpgen/executable>'])

Basic usage of Fleur calculator (is a very bare-bones implementation at the moment)

from ase_fleur import Fleur

# Get an ASE structure to calculate
atoms = read(
    #...
    )

calc = Fleur(profile=profile)

calc.calculate(atom,
               properties=['energy'],
               [])