Package: wnpp Severity: wishlist Owner: Debichem Team <[email protected]>
* 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 -- To UNSUBSCRIBE, email to [email protected] with a subject of "unsubscribe". Trouble? Contact [email protected]
