VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

We present the VASPKIT, a command-line program that aims at providing a robust and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of mainly the pre- and post-processing modules. The former module is designed to prepare and manipulate input files such as the necessary input files generation, symmetry analysis, supercell transformation, k-path generation for a given crystal structure. The latter module is designed to extract and analyze the raw data about elastic mechanics, electronic structure, charge density, electrostatic potential, linear optical coefficients, wave function plots in real space, etc. This program can run conveniently in either interactive user interface or command line mode. The command-line options allow the user to perform high-throughput calculations together with bash scripts. This article gives an overview of the program structure and presents illustrative examples for some of its usages. The program can run on Linux, macOS, and Windows platforms. The executable versions of VASPKIT and the related examples and tutorials are available on its official website vaspkit.com.

本工作介绍了VASPKIT，一款命令行程序，旨在提供稳健易用的交互界面，以基于VASP代码生成的原始数据，对各类材料属性开展高通量分析。该程序主要包含前处理与后处理两大模块：其中前处理模块用于制备与处理输入文件，具体包括针对指定晶体结构生成所需输入文件、对称性分析、超胞变换以及k路径生成等功能；后处理模块则用于提取并分析相关原始数据，涵盖弹性力学、电子结构、电荷密度、静电势、线性光学系数以及实空间波函数绘图等方向。该程序可通过交互式用户界面或命令行模式便捷运行，其命令行选项支持用户结合Bash脚本开展高通量计算任务。本文对该程序的架构进行了概述，并展示了部分典型应用场景的示例。该程序支持Linux、macOS及Windows多平台运行。VASPKIT的可执行版本以及相关示例与教程均可在其官方网站vaspkit.com获取。