3. Installation

It is recommended to install NEP-kappa in a dedicated Conda environment.

3.1. Create a Conda environment

conda create -n nepkappa-env python=3.10 -y
conda activate nepkappa-env

3.2. Install dependencies

Install the required Python packages:

pip install numpy h5py ase matplotlib seekpath
pip install phonopy phono3py hiphive trainstation calorine

3.3. Clone the repository

git clone https://github.com/lyushisyan/NEP-kappa.git
cd NEP-kappa

3.4. Verify installation

Make sure phono3py is available:

phono3py --version

If the command runs successfully, the environment is ready for NEP-kappa.