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.
- 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.
To install GPUMDkit
, follow these steps:
-
Clone the repository or download the whole project.
-
Set the
GPUMD_path
andGPUMDkit_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 thePATH
export PATH=/your_dir_of_GPUMDkit:${PATH}
or move the
gpumdkit.sh
file to a directory in yourPATH
, for example:mv gpumdkit.sh ~/bin/
then
source ~/.bashrc
-
Add executable permissions to the
gpumdkit.sh
file:chmod +x gpumdkit.sh
Refer to the Usage Instructions for detailed examples and command options.
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]).