GPUMDkit

GPUMDkit is a shell interface for the GPUMD (Graphics Processing Units Molecular Dynamics) program. It provides a set of tools to streamline the use of common scripts in GPUMD and NEP (neuroevolution potential), simplifying workflows and enhancing efficiency.

Features

• Simplified 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.

Installation

To install GPUMDkit, follow these steps:

1. Clone the repository or download the whole project.

2. Set the GPUMD_path and GPUMDkit_path variables in your ~/.bashrc file, for example:

   vi ~/.bashrc
   

   add these two variables

   export GPUMD_path=/your_dir_of_GPUMD
   export GPUMDkit_path=/your_dir_of_GPUMDkit

   add GPUMDkit_path to the PATH

   export PATH=/your_dir_of_GPUMDkit:${PATH}

   or move the gpumdkit.sh file to a directory in your PATH, for example:

   mv gpumdkit.sh ~/bin/

   then

   source ~/.bashrc

3. Add executable permissions to the gpumdkit.sh file:

   chmod +x gpumdkit.sh

Usage

Refer to the Usage Instructions for detailed examples and command options.

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Thank you for using GPUMDkit! If you have any questions or need further assistance, feel free to open an issue on our GitHub repository or contact Zihan YAN ([email protected]).