XTALOPT version r7: An open-source evolutionary algorithm for crystal structure prediction

被引：39

作者：

Lonie, David C. ^{[1
]}

Zurek, Eva ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2011年 / 182卷 / 10期

关键词：

Structure prediction; Evolutionary algorithm; Genetic algorithm; Crystal structures;

D O I：

10.1016/j.cpc.2011.06.003

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A new version of XTALOPT, a user-friendly GPL-licensed evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XTALOPT website, http://xtalopt.openmolecules.net. The new version now supports four external geometry optimization codes (VASP, GULP, PWSCF, and CASTEP), as well as three queuing systems: PBS, SGE, SLURM, and "Local". The local queuing system allows the geometry optimizations to be performed on the user's workstation if an external computational cluster is unavailable. Support for the Windows operating system has been added, and a Windows installer is provided. Numerous bugfixes and feature enhancements have been made in the new release as well.

引用

页码：2305 / 2306

页数：2