Info / 信息

YEAR       : 2020
AUTHORS  : Zhang ZD, Tan ML, Ren CL and Huai P*
TITLE      : VaspCZ: an efficient VASP computation assistant program [J]
中文标题   : VaspCZ: 一个提高效率的VASP计算辅助程序 [J]
JOURNAL  : Nuclear Techniques
DOI        : 10.11889/j.0253-3219.2020.hjs.43.030501
CODE     : https://github.com/zhangzhengde0225/VaspCZ
DOWNLOAD: 2020-ZZD-VaspCZ.pdf.

Abstract / 摘要

With the improvement of computing power and the rise of high-throughput computing, researchers usually need to perform a large number of repeated instructions to submit scientific tasks and further check their computational results during material theoretical calculations. Generally, these instructions are simple, cumbersome and time consuming. This study aims to improve the efficiency of scientific calculations by using VASP code. The material theory calculation assistant program, VaspCZ, developed by using Python languages, is summarized to form a general github open source project, which provides detailed user documents, examples and application programming interfaces (API). VaspCZ, an efficient VASP computation assistant program includes two parts: the software part and API part. The software part provides the command line user interface, which enabled the researchers to complete the VASP calculations with the basic Linux command. The API part provides the bottom layer library to realize the custom calculation (such as high-throughput calculation, writing advanced application, etc.) for the researchers with python experiences. It is proved by practice that the efficiency of theoretical calculation of materials using VASP can be significantly improved by aid of this assistant program.

VASP（Vienna Ab-initio Simulation Package）是基于密度泛函理论的通用材料计算模拟软件。随着高性能计算平台的广泛使用和高通量计算的兴起，VASP计算任务的复杂性和数据量也大幅度提升。为了提高材料理论计算的方便程度，减少大量重复的指令和结果检查的复杂性，本文提供了一个基于Python语言的VASP计算辅助程序VaspCZ，能够大幅提高研究者的科研效率。该程序包含软件部分和API部分，软件部分提供了命令行用户界面，基于基本的Linux命令即可一键完成VASP计算的相关操作，为无编程语言基础的研究人员提供了便利。应用程序接口部分服务于具有Python语言基础的研究者，提供了底层库，使得自定义计算（如高通量计算、编写高级应用等）更为简单快捷。本程序包可以显著提高VASP的计算效率，并已经通过Github开源项目公开，提供了详细的使用文档、使用示例和API接口，有望能为广大材料理论研究者提供便利。

Citation / 引用

@article{
Zhang ZD, Tan ML, Ren CL and Huai P. VaspCZ: an Efficient VASP Computation Assistant Program [J]. Nuclear Techniques, 2020, 32(3): 30501-30501. DOI: 10.11889/j.0253-3219.2020.hjs.43.030501
}