Abstract 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. Program summary Program title: qvasp CPC Library link to program files: http://dx.doi.org/10.17632/2v4m39dt3n.1 Licensing provisions: MIT License. Programming language: Fortran95+Bash Nature of problem: In the material simulation process, there is a lack of flexible, free and user-customizable pre- and post-processing toolkit for Vienna Ab-initio Simulation Package (VASP). Solution method: A Linux-based command-line toolkit was developed to assist VASP users to perform various types of calculations, such as structure optimization, single point energy, work function, electronic structure simulations, mechanical and optical property calculations. It also provides an interface for users to customize their own tool packages. The elegant and user-friendly command line interface makes it as a core set of toolkits with a wide range of applicability in materials simulations.

中文翻译：

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qvasp：用于材料模拟中 VASP 用户的灵活工具包

摘要 我们开发了一个灵活的工具包，名为 qvasp（快速使用 vienna ab-initio 模拟包），以帮助用户在材料模拟过程中为 Vienna Ab-initio 模拟包（VASP）准备输入文件和处理输出文件。在这里，我们系统地介绍了它的设计架构和技术，以及如何在材料计算过程中使用qvasp来节省时间和精力。该程序提供了一个用户友好的基于 Linux 的命令行界面，旨在帮助用户通过 VASP 在高性能计算平台上进行各种材料模拟，如结构优化、单点能量、功函数、电子结构模拟、机械和光学属性计算。特别是，该工具包提供了从纳米片卷起纳米管和从块体切割表面的基本功能，它还提供了一个界面供用户定制自己的工作袋（例如构建异质结结构）。所有功能都设计为用户友好、优雅和高效。我们相信这个工具包将对计算材料科学领域的用户有所帮助。程序摘要程序标题：qvasp CPC 库程序文件链接：http://dx.doi.org/10.17632/2v4m39dt3n.1 许可条款：MIT 许可。编程语言：Fortran95+Bash 问题性质：在材料仿真过程中，Vienna Ab-initio Simulation Package（VASP）缺乏灵活、自由、用户可定制的前后处理工具包。解决方法：开发了基于 Linux 的命令行工具包，以帮助 VASP 用户执行各种类型的计算，例如结构优化、单点能量、功函数、电子结构模拟、机械和光学特性计算。它还为用户提供了自定义工具包的界面。优雅且用户友好的命令行界面使其成为一组核心工具包，在材料模拟中具有广泛的适用性。