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.本文介绍了VASPKIT——一款命令行程序，旨在为基于VASP (Vienna Ab initio Simulation Package)代码生成的原始数据开展各类材料物性的高通量分析提供稳健且易用的交互界面。该程序主要包含前处理与后处理两大模块：前处理模块用于制备与处理输入文件，具体包括针对给定晶体结构生成必要输入文件、对称性分析、超胞变换以及k点路径生成等功能；后处理模块则用于提取并分析各类原始数据，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。该程序支持交互式用户界面与命令行两种运行模式，使用便捷；其命令行参数支持结合bash脚本开展高通量计算任务。本文概述了该程序的架构，并展示了部分典型应用场景的示例。该程序可在Linux、macOS及Windows平台上稳定运行。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。