About NepTrainKit

NepTrainKit is a toolkit focused on the operation and visualization of neuroevolution potential(NEP) training datasets. It is mainly used to simplify and optimize the NEP model training process, providing an intuitive graphical interface and analysis tools to help users adjust train dataset.

Community Support

• Join the community chat (https://qm.qq.com/q/wPDQYHMhyg)
• Raise issues and engage in discussions via GitHub issues

Installation

It is strongly recommended to use pip for installation, as it will compile the OpenMP version and significantly speed up the acquisition of descriptors.

Installation Methods

1. Install via pip

If you are using Python 3.10 or a later version, you can install NepTrainKit using an environment manager like conda:

1. Create a new environment:

   conda create -n nepkit python=3.10

2. Activate the environment:

   conda activate nepkit

3. For CentOS users, install PySide6 (required for GUI functionality):

   conda install -c conda-forge pyside6

• Install directly using the pip install command:

  pip install NepTrainKit

  After installation, you can call the program using either NepTrainKit or nepkit.

• For the latest version (from GitHub):

  pip install git+https://github.com/aboys-cb/NepTrainKit.git

2. Download Executable (Windows Only)

• Visit the release page of this project to download the executable NepTrainKit.win32.zip. Note that this executable currently only supports Windows systems.

Documentation and Examples

For detailed usage documentation and examples, please refer to the official documentation:
https://neptrainkit.readthedocs.io/en/latest/index.html