potfit wiki

open source force-matching

User Tools

Site Tools



Generate analytic potential files for potfit from scratch.

usage: makeapot [-h] [-n N] [-co CUTOFF] [-g] [-r] [-i TYPE] [-l] [-cp]
                [-f [FUNCTIONS [FUNCTIONS ...]]]

Create an analytic potential file for potift.

optional arguments:
  -h, --help            show this help message and exit
  -n N                  number of atoms types, runs from 0 to N-1
  -co CUTOFF, --cutoff CUTOFF
                        cutoff radius
  -g                    use global cutoff parameter
  -r, --random          randomize the starting potential
  -i TYPE, --type TYPE  interaction type, e.g. pair, eam, adp, ...
  -l, --list            list options which are available
  -cp                   enable chemical potentials (only for pair)
                        name of potential functions, either name or i*name,
                        where i=1,2,3,...
utilities/makeapot.txt ยท Last modified: 2018/01/05 09:44 by daniel