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Converts CASTEP molecular dynamics data into potfit reference configurations.

usage: castep2force [-h] -p POTENTIAL [-o OUTPUT] [-f] files [files ...]

Converts a castep molecular dynamics output file (or set of files) to a potfit
force configuration file

positional arguments:
  files                 castep molecular dynamics file

optional arguments:
  -h, --help            show this help message and exit
  -p POTENTIAL, --potential POTENTIAL
                        chemical potentials for the elements used in atomic
                        units in the format
                        Element1=Potential1,Element2=Potential2. For example
  -o OUTPUT, --output OUTPUT
                        file to output force configuration to, default is to
                        standard output
  -f, --final           Only use the final configuration in each file

Example usage: ./castep2force -p Ar=0.01 -o configuration mdinput.md

The chemical potentials should be specified in electronvolts. It is possible to use gzip compressed files if the file extension ends in '.gz'. Additionally the standard input can be used to input files using the filename '-'.

utilities/castep2force.txt ยท Last modified: 2020/08/03 00:15 by ckuiper