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This utility generates a simple parameter file for potfit.

usage: potfit_setup [-h] [-c config file] [-p potential file] [-s prefix]

Create a simple potfit parameter file from scratch.

optional arguments:
  -h, --help         show this help message and exit
  -c config file     name of the potfit configuration file
  -p potential file  name of the potfit potential file
  -s prefix          prefix for all files

The prefix takes precedence over the -c and -p switches.If the <prefix>.pot
and <prefix>.config files are not found, the values of -c and -p are checked.

If the config file is given via the -c or -s option, the number of atom types is automatically determined and adjusted in the output.

utilities/potfit_setup.txt ยท Last modified: 2018/01/05 09:50 by daniel