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utilities:main

Utilities


The util subdirectory in the potfit source tree contains a number of utility programs for the preparation of potfit input files and the postprocessing of potfit output files.

force2imd
Convert a potfit configuration into an IMD checkpoint file.

force2poscar
Convert a potfit configuration into a VASP POSCAR file.

list_config
Prints a brief list of all configurations in a potfit config file.

makeapot
Create an analytic potential file for potift.

plotapot
Plot an analytic potfit potential using gnuplot.

potfit_setup
Creates a parameter file for potfit from scratch.

vasp2force
Converts vasp output (POSCAR, OUTCAR) to reference configuration data.

awk scripts
A series of awk scripts to handle various tasks with potential files, like combining, appending, creating from analytical functions, generating from scratch, plotting,…

utilities/main.txt · Last modified: 2018/01/05 09:48 by daniel