- Ryther Anderson
- Yamil Colón
- Diego Gómez-Gualdrón
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.
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.
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.
GNU General Public License (can be viewed in the LICENSE file included in this repository)