open source force-matching https://www.potfit.net/wiki/ Wed, 29 Apr 2026 14:34:50 +0000 FeedCreator 1.8 https://www.potfit.net/wiki/lib/exe/fetch.php?media=wiki:logo.png https://www.potfit.net/wiki/ https://www.potfit.net/wiki/doku.php?id=utilities:awk_scripts&rev=1537658434 Awk scripts ---------- There are several awk scripts available in the potfit/util/old/awk folder. Most of them are no longer maintained, however, they might still be useful. To install them to your ${HOME}/bin/share folder, run: make awkscripts anonymous@undisclosed.example.com (Anonymous) Sat, 22 Sep 2018 23:20:34 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:castep2force&rev=1596406500 castep2force ---------- 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 … anonymous@undisclosed.example.com (Anonymous) Sun, 02 Aug 2020 22:15:00 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:force2imd&rev=1515141787 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 anonymous@undisclosed.example.com (Anonymous) Fri, 05 Jan 2018 08:43:07 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:force2poscar&rev=1515142184 force2poscar ---------- Convert a potfit configuration into a VASP POSCAR file. usage: force2poscar [-h] [-n NUMBER] filename Convert a potfit configuration into a VASP POSCAR 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 anonymous@undisclosed.example.com (Anonymous) Fri, 05 Jan 2018 08:49:44 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:kim_read_model_props&rev=1551895871 kim_read_model_props ---------- Reads various OpenKIM model properties and prints them to the standard output. The code is available in the util/kim/kim_read_model_props folder and requires a C++17 compiler. A Makefile is provided to facilitate building the binary. anonymous@undisclosed.example.com (Anonymous) Wed, 06 Mar 2019 18:11:11 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:list_config&rev=1515141854 list_config ---------- Prints a brief list of all configurations in a potfit config file. usage: list_config [-h] filename Prints a brief list of all configurations in a potfit config file. positional arguments: filename name of the potfit config file optional arguments: -h, --help show this help message and exit anonymous@undisclosed.example.com (Anonymous) Fri, 05 Jan 2018 08:44:14 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:main&rev=1596351161 Utilities ---------- The util subdirectory in the potfit source tree contains a number of utility programs for the preparation of potfit input files and the postprocessing of potfit output files. force2imd Convert a potfit configuration into an IMD checkpoint file. anonymous@undisclosed.example.com (Anonymous) Sun, 02 Aug 2020 06:52:41 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:makeapot&rev=1515141881 makeapot ---------- 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 cut… anonymous@undisclosed.example.com (Anonymous) Fri, 05 Jan 2018 08:44:41 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:plotapot&rev=1515142205 plotapot ---------- This utility plots an analytic potential with gnuplot. usage: plotapot [-h] [-f] [-p] [-s size] [-t terminal] pot_file [pair_dist_file] Plot an analytic potfit potential using gnuplot. positional arguments: pot_file potfit potential file pair_dist_file pair distribution file optional arguments: -h, --help show this help message and exit -f write plotfiles for gnuplot and exit -p only create plots in png f… anonymous@undisclosed.example.com (Anonymous) Fri, 05 Jan 2018 08:50:05 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:potfit_setup&rev=1515142216 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… anonymous@undisclosed.example.com (Anonymous) Fri, 05 Jan 2018 08:50:16 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:sidebar&rev=1596350911 Main page ---------- Download Publications Contact About potfit User Guide * Compiling potfit * Options * Running potfit * Parameters * Configuration files * Potential models * Potential files * Interactions * Algorithms * Output * Units * Utilities * force2imd * force2poscar * list_config * makeapot * plotapot * potfit_setup * castep2force * vasp2force * kim_read_model_props * awk scripts * Limitations Examples * Configurations… anonymous@undisclosed.example.com (Anonymous) Sun, 02 Aug 2020 06:48:31 +0000 https://www.potfit.net/wiki/doku.php?id=utilities:vasp2force&rev=1515142238 vasp2force ---------- Converts VASP output data into potfit reference configurations. usage: vasp2force [-h] [-c C] [-e E] [-f] [-l] [-r] [-s CONFIGS] [-w WEIGHT] [files [files ...]] Converts vasp output data into potfit reference configurations. positional arguments: files list of OUTCAR files (plain or gzipped) optional arguments: -h, --help show this help message and exit -c C list of chemical species to use, e.g. -c M… anonymous@undisclosed.example.com (Anonymous) Fri, 05 Jan 2018 08:50:38 +0000