Installation Guide

This guide explains how to install NepTrain using pip.

Prerequisites

Before installing NepTrain, make sure you have the following:

• Python: NepTrain requires Python 3.8 or higher.

Installation Steps

1. Open a terminal or command prompt.

2. Run the following command to install NepTrain via pip:

   pip install neptrain
   

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Configuration File

The program’s configuration file is located at ~/.NepTrain. If the file does not exist, you can execute NepTrain -h, and the program will create it.

Important

You must modify the potcar_path to match the path of your pseudopotential files.
If the executable programs are included in your system’s environment variables, you do not need to modify their paths.

The default configuration is as follows:

[environ]
# Pseudopotential file path
potcar_path = ~/POT_GGA_PAW_PBE_54
# VASP execution path
vasp_path = vasp_std

# mpirun execution path
mpirun_path = mpirun
# NEP execution path
nep_path = nep

# GPUMD execution path
gpumd_path = gpumd

[potcar]
# You can set the pseudopotential file version yourself
# If not set, the pseudopotential file version recommended by the VASP official website will be used
# e.g., Ag=Ag_sv
H = H