📚 GPUMDkit Documentation

A practical bilingual tutorial for GPUMDkit, covering installation, command-line tools, interactive workflows, plotting, and analysis utilities.

Language

Language	Start Here	Command Reference
English	GPUMDkit Tutorials	Command Reference
简体中文	GPUMDkit 教程	命令参考

What You Can Learn Here

This documentation is organized as a practical tutorial rather than only a command list. New users are encouraged to start from the overview and quick start pages, then move to the topic that matches their task.

Topic	What it Covers
Quick Start	Installation, environment setup, interactive mode, direct command mode
Format Conversion	VASP, LAMMPS, CP2K, ABACUS, CIF, extxyz, group labels, weights
Sampling	Uniform/random sampling, NepTrain FPS, perturbation, force-deviation selection
Calculators	MSD, ionic conductivity, NEP prediction, descriptors, DOAS, NEB, polarization tools
Analyzers	Composition checks, distance checks, filters, property range analysis
Visualization	NEP training plots, MD plots, transport plots, thermal transport plots, example figures
Workflows	Batch DFT/MD processing and active-learning style workflows

For complex operations, use the interactive menu:

gpumdkit.sh

For common operations with fixed arguments, use direct command-line mode:

gpumdkit.sh -h
gpumdkit.sh -plt -h
gpumdkit.sh -calc -h