/tobacco_3.0

Primary LanguagePythonGNU General Public License v3.0GPL-3.0

tobacco_3.0

Authors

  • Ryther Anderson
  • Yamil Colón
  • Diego Gómez-Gualdrón

Motivation

Our Topologically Based Crystal Constructor (ToBaCCo) was developed to rapidly produce molecular representations of porous crystals as crystallographic information (.cif) files, which can then be used for molecular simulation or for materials characterization.

Installation and Dependencies

To install dependencies:

pip install -r tobacco_requirements.txt

Once the required modules are installed, simply clone the repository and ToBaCCo is ready to run.

Usage

Execute the tobacco.py file to run ToBaCCo:

python tobacco.py

For more details on ToBaCCo inputs, outputs, and configuration see the ToBaCCo_manual.pdf included with the repository.

License

GNU General Public License (can be viewed in the LICENSE file included in this repository)