# Clone the repository
git clone https://github.com/zhyan0603/GPUMDkit.git
# Set environment variables
export GPUMD_path=/your_dir_of_GPUMD
export GPUMDkit_path=/your_dir_of_GPUMDkit
export PATH=${GPUMDkit_path}:${PATH}
source ${GPUMDkit_path}/Scripts/utils/completion.sh
# Make script executable and run
chmod +x gpumdkit.sh
gpumdkit.shGPUMDkit
A Toolkit for GPUMD & NEP
GPUMDkit is a toolkit for the GPUMD (Graphics Processing Units Molecular Dynamics) and NEP (neuroevolution potential) program. It provides a set of tools to streamline the use of common scripts in GPUMD and NEP, simplifying workflows and enhancing efficiency.
Get StartedKey Features
Script Invocation
Easily run scripts for GPUMD and NEP
Workflow Automation
Automate common tasks to save time and reduce manual intervention
User-Friendly Interface
Intuitive shell commands designed to enhance user experience
Analysis Tools
Comprehensive tools for analyzing simulation results
Quick Start
Documentation
Gallery
Training Process
Thermo Analysis
NEP Predictions
Training and Testing
Descriptors Analysis
Force Errors
Mean Square Displacement
Self Diffusion Coefficient
RDF Analysis 1
RDF Analysis 2
Dimer Plot
plot nep.restart
Publications
Join Us & Citation
Contribute Code
Help improve GPUMDkit by contributing Python/Shell scripts through Pull Requests.
Submit PRCitation
As of now, GPUMDkit is a toy model, free for anyone to use and experiment with. If you like it, please star us on GitHub.
Star on GitHub