potfit wiki

open source force-matching

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start [2017/10/14 09:36] danielstart [2019/03/06 18:49] (current) daniel
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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]].
  
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 //potfit// is provided as C source code which requires the following: //potfit// is provided as C source code which requires the following:
-  * a C99 compliant compiler (tested with clang, GCC and icc)+  * a Python runtime for the //potfit// build system 
 +  * a C99 compliant compiler (tested with GCC, Clang, and ICC)
   * one of the following LAPACK implementations:   * one of the following LAPACK implementations:
     * Intel MKL     * Intel MKL
-    * AMD Core Math Library V4 or V5 
     * Accelerate Framework on Mac OS     * Accelerate Framework on Mac OS
   * an MPI implementation for parallel execution (tested with OpenMPI)   * an MPI implementation for parallel execution (tested with OpenMPI)
-  * a working Python3 runtime for certain utility scripts+
start.1507966580.txt.gz · Last modified: 2017/10/14 09:36 by daniel