README.rst

Pymatgen-io-fleur

This is a pymatgen IO addon for the LAPW code fleur. This addon includes:

• Reading/writing input files for the the fleur input generator (inpgen)
• Reading of xml files used by the main fleur code

Installation

pip install pymatgen-io-fleur

Usage

This addon adds a class FleurInput to the pymatgen IO namespace, which can read in inpgen and inp.xml files and can write inpgen input back out.

Initializing a FleurInput from a file

from pymatgen.io.fleur import FleurInput

#From inpgen input (automatically detected by missing xml in extension)
fleur_inp = FleurInput.from_file('inp_example')

#From XML input
fleur_inp = FleurInput.from_file('inp.xml')

#The object has the following attributes
print(fleur_inp.structure)        #Associated structure
print(fleur_inp.title)            #Optional title string
print(fleur_inp.lapw_parameters)  #dict with additional LAPW parameters

Writing inpgen input back out

fleur_inp.write_file('inp_new')

#Adding some additional LAPW parameters
fleur_inp.write_file('inp_new', parameters={'comp': {'kmax': 4.5}})

Usage from pymatgen Structure object

from pymatgen.core import Structure

#inpgen input (filename starts with inp_)
s = Structure.from_file('inp_test')

#XML input (filename is of the form inp*.xml)
s = Structure.from_file('inp.xml')

s.to('inp_example',format='fleur-inpgen')

License

pymatgen-io-fleur is distributed under the terms and conditions of the MIT license.