utilities:potfit_setup
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potfit_setup
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.1515141903.txt.gz ยท Last modified: 2018/01/05 09:45 by daniel