[Debichem-devel] Bug#641655: ITP: xtalopt -- Evolutionary Crystal Structure Prediction

[Michael Banck]

Package: wnpp
Severity: wishlist
Owner: Debichem Team <debichem-devel at lists.alioth.debian.org>


* Package name    : xtalopt
  Version         : r8.0
  Upstream Author : David Lonie
* URL             : http://xtalopt.openmolecules.net
* License         : GPLv2, LGPLv2 and BSD
  Programming Lang: C, C++
  Description     : Evolutionary Crystal Structure Prediction

 XtalOpt is an evolutionary algorithm designed to predict crystal
 structures. It is implemented as an extension to the Avogadro molecular
 editor.
 .
 XtalOpt runs on a workstation and supports using Quantum ESPRESSO,
 GULP, VASP and CASTEP for geometry optimizations. The calculations can
 be performed remotely on a cluster running PBS or SGE, or on the
 workstation if a computing cluster is not available.


Cheers,

Michael