potfit wiki

open source force-matching

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start [2017/10/14 08:57] danielstart [2019/03/06 18:49] (current) daniel
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 ~~NOTOC~~ ~~NOTOC~~
 ====== Welcome to the potfit wiki ====== ====== Welcome to the potfit wiki ======
 +-----
 //potfit// is a free implementation of the force-matching algorithm to generate effective  //potfit// is a free implementation of the force-matching algorithm to generate effective 
 potentials from ab-initio reference data.  potentials from ab-initio reference data. 
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   * Fit empirical potentials for molecular dynamics with the force-matching algorithm   * Fit empirical potentials for molecular dynamics with the force-matching algorithm
-  * Tabulated or analytic potentials are available+  * Support for tabulated, analytic and OpenKIM potentials
   * These interactions are currently supported:   * These interactions are currently supported:
     * pair potentials     * pair potentials
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     * Stillinger-Weber     * Stillinger-Weber
     * Tersoff and modified Tersoff     * Tersoff and modified Tersoff
-    * [[https://openkim.org/|OpenKIM]] models (in development)+    * [[https://openkim.org/|OpenKIM]] models
   * Directly export the potentials to [[http://imd.itap.physik.uni-stuttgart.de|IMD]] or [[http://lammps.sandia.gov|LAMMPS]].   * Directly export the potentials to [[http://imd.itap.physik.uni-stuttgart.de|IMD]] or [[http://lammps.sandia.gov|LAMMPS]].
  
 +===== Requirements =====
  
-===== Download ===== +//potfit// is provided as source code which requires the following: 
- +  * a Python runtime for the //potfit// build system 
-//potfit// is available as open source software released under the [[license|GPL]]. +  * a C99 compliant compiler (tested with GCC, Clang, and ICC) 
- +  * one of the following LAPACK implementations: 
-The latest version can be downloaded [[download|here]]. +    * Intel MKL 
- +    * Accelerate Framework on Mac OS 
- +  * an MPI implementation for parallel execution (tested with OpenMPI)
-===== Support =====+
  
-If you need help, please contact the //potfit// [[mailinglist|mailing list]] or create an issue on on GitHub [[https://github.com/potfit/potfit/issues|here]]. 
start.1507964246.txt.gz · Last modified: 2017/10/14 08:57 by daniel