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A pymatgen add-on for IO for the fleur code.

Project description

MIT license GitHub version PyPI version PyPI pyversion Build status Coverage Status


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


pip install pymatgen-io-fleur


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 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


#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')'inp_example',format='fleur-inpgen')


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

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