Authors: Anthony Dee and Nhi Nguyen
Description: A Python package for generating and functionalizing carbon structures, with support for exporting to LAMMPS and XYZ formats.

carbonstructures is a Python package designed to generate graphene-based carbon structures. It provides an interactive command-line interface (CLI) for defining structural parameters, applying functionalization, and exporting the final structure for molecular simulations.

• Structure Generation: Create various carbon structures, including graphene sheets, sandwiches, pistons, and carbon nanotubes.
• Functionalization: Apply functional groups to carbon structures with customizable patterns and coverage.
• Export Capabilities: Export generated structures in LAMMPS and XYZ file formats for use in external simulation tools.

Ensure you have Python 3 installed on your system. Clone the repository and navigate to the source directory:

git clone https://github.com/YueGroup/carbonstructures.git
cd carbonstructures/src/carbonstructures

To make the script executable:

chmod +x generate.py 

To start generating carbon structures, run:

./generate.py

or if not executable:

python generate.py

This will launch an interactive CLI where you can:

1. Select the structure type.
2. Define structural parameters.
3. Apply functionalization.
4. Export the final structure in LAMMPS (.data) or XYZ (.xyz) format.

Copyright 2024, BSD 3-Clause License, Yue Research Group.

Thanks to Yue Research Group for supporting the development of this package.