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utilities:force2imd

force2imd


Converts a potfit configuration into an IMD checkpoint file.

usage: force2imd [-h] [-n NUMBER] filename

Convert a potfit configuration into an IMD checkpoint file.

positional arguments:
  filename              name of the potfit config file

optional arguments:
  -h, --help            show this help message and exit
  -n NUMBER, --number NUMBER
                        number of the configuration to convert

The IMD checkpoint file is written to standard output.

utilities/force2imd.txt ยท Last modified: 2018/01/05 09:43 by daniel