Installation

Prerequisite

• Python 3.11 or higher

Installation Steps

It is recommended to first check your available CUDA version (or CPU only) and install PyTorch following the instructions on the PyTorch official website. Then, you can simply install cgcnn2 from PyPI using pip:

pip install cgcnn2

If you'd like to use the latest unreleased version on the main branch, you can install it directly from GitHub:

pip install git+https://github.com/jcwang587/cgcnn2@main

Dependencies

The package requires the following dependencies:

• NumPy
• pandas
• pymatgen
• pymatviz
• PyTorch

These will be automatically installed when you install the package.

Verifying Installation

To verify your installation, launch the Python interpreter and run:

import cgcnn2
print(cgcnn2.__version__)