Installation

Prerequisites

• Python 3.10 or higher
• pip (Python package installer)

Installation Steps

Make sure you have a Python interpreter, preferably version 3.10 or higher. 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:

• ASE
• matplotlib
• NumPy
• pandas
• pymatgen
• pymatviz
• PyTorch
• scikit-learn

These will be automatically installed when you install the package.

Verifying Installation

To verify your installation, run:

import cgcnn2
print(cgcnn2.__version__)