potfit wiki

open source force-matching

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start [2013/08/16 09:51]
daniel update for new features
start [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. 
- 
-It was originally developed by Peter Brommer and was maintained at the  
-[[http://www.itap.physik.uni-stuttgart.de|Institute for Theoretical and Applied Physics]].  
- 
-In March 2013 it has been moved to [[http://www.sourceforge.net|sourceforge]]. 
- 
-For further information about the history and funding see [[about|About potfit - the ITAP Force-Matching Code]]. 
  
 ===== Features ===== ===== Features =====
  
   * 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
-    * EAM+    * angular pair potentials (plain or with coulomb) 
 +    EAM and two-band EAM
     * ADP      * ADP 
     * electrostatics (coulomb and dipole interactions)     * electrostatics (coulomb and dipole interactions)
     * MEAM     * MEAM
     * Stillinger-Weber     * Stillinger-Weber
-    * Tersoff +    * Tersoff and modified Tersoff 
-  * Directly export the potentials to [[http://imd.itap.physik.uni-stuttgart.de|IMD]], our high performance MD code, or [[http://lammps.sandia.gov|LAMMPS]] +    * [[https://openkim.org/|OpenKIM]] models 
- +  * Directly export the potentials to [[http://imd.itap.physik.uni-stuttgart.de|IMD]] or [[http://lammps.sandia.gov|LAMMPS]].
-===== Download ===== +
- +
-//potfit// is available as open source software released under the [[license|GPL]]. +
- +
-The latest version can be downloaded [[download|here]].+
  
 +===== Requirements =====
  
-===== Support =====+//potfit// is provided as C source code which requires the following: 
 +  * a Python runtime for the //potfit// build system 
 +  * a C99 compliant compiler (tested with GCC, Clang, and ICC) 
 +  * one of the following LAPACK implementations: 
 +    * Intel MKL 
 +    * Accelerate Framework on Mac OS 
 +  * an MPI implementation for parallel execution (tested with OpenMPI)
  
-If you need help, please contact the //potfit// [[mailinglist|mailing list]]. 
start.1376639509.txt.gz · Last modified: 2013/08/16 09:51 by daniel