setupOSrun

Tool for generating the OSrun folder starting from CGrun

usage:

setupOSrun [-h] [-d DISPLACEMENT] CG OS

positional arguments:

CG Input CGrun (or TSrun) directory name OS Output OSrun directory name (to be created)

optional arguments:

-h, --help

show this help message and exit

-d DISPLACEMENT, --displacement DISPLACEMENT

Finite displacement amplitude (default: 0.02 Ang