Differences

This shows you the differences between two versions of the page.

--- start [2016/06/16 18:40] – [Features] OpenKIM pbro
+++ start [2019/03/06 18:49] (current) – daniel
@@ Line 1: / Line 1: @@
 ~~NOTOC~~
 ====== Welcome to the potfit wiki ======
+-----
 //potfit// is a free implementation of the force-matching algorithm to generate effective
 potentials from ab-initio reference data.
-It was originally developed at the
-[[http://www.itap.physik.uni-stuttgart.de|Institute for Theoretical and Applied Physics]] in Stuttgart.
-For further information about the history and funding see [[about|About potfit - the ITAP Force-Matching Code]].
 ===== Features =====
   * 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:
     * pair potentials
+    * angular pair potentials (plain or with coulomb)
     * EAM and two-band EAM
     * ADP
@@ Line 22: / Line 18: @@
     * Stillinger-Weber
     * Tersoff and modified Tersoff
-    * [[https://openkim.org/|OpenKIM]] (in development)
+    * [[https://openkim.org/|OpenKIM]] models
-  * Directly export the potentials to [[http://imd.itap.physik.uni-stuttgart.de|IMD]], our high performance MD code, 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]].
-===== 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]].