qvasp: A flexible toolkit for VASP users in materials simulations

We have developed a flexible toolkit, named qvasp (quickly use vienna ab-initio simulation package), to assist users to prepare input files and process output files for Vienna Ab-initio Simulation Package (VASP) during materials simulations. Here, we systematically introduced its design architecture and techniques, as well as how to use qvasp to save time and energy during the materials calculations. This program offers a user-friendly Linux-based command-line interface and aims to help users perform various materials simulations through VASP on high performance computing platform, such as structure optimization, single point energy, work function, electronic structure simulations, mechanical and optical property calculations. In particular, this toolkit provides the basic functions to roll up nanotube from nanosheet and cleave surface from bulk, it also provides an interface for users to customize their own workbags (such as constructing heterojunction structure). All features are designed user-friendly, elegantly and efficiently. We believe this toolkit will be helpful for the users in the field of computational materials science.

我们开发了一款名为qvasp（全称quickly use vienna ab-initio simulation package，意为快速调用维也纳从头算模拟软件包）的灵活工具包，可协助用户在材料模拟流程中为维也纳从头算模拟软件包（VASP）准备输入文件并处理输出文件。本文系统介绍了该工具包的设计架构与实现技术，以及如何通过qvasp在材料计算中节省时间与精力。该工具包搭载友好的Linux命令行交互界面，旨在帮助用户在高性能计算平台上借助VASP开展各类材料模拟任务，涵盖结构优化、单点能计算、功函数计算、电子结构模拟、力学与光学性质计算等方向。尤为值得一提的是，本工具包内置了从纳米片卷绕制备纳米管、从块体材料中解理出表面的基础功能，同时还为用户提供了自定义工作包的接口（例如构建异质结结构）。所有功能均以友好易用、简洁优雅且高效务实为设计目标。我们相信，本工具包将为计算材料科学领域的科研人员提供切实帮助。