/pybat

Package with CLI tools to quickly manipulate structure files and set up calculations for research on battery cathodes.

Primary LanguagePythonMIT LicenseMIT

pybat - Python for Batteries

Package with tools to quickly set up calculations and workflows to study materials for application as battery cathodes. Also defines a Cathode object, a subclass of pymatgen.core.Structure, with several useful methods for manipulating cathode structures. The LiRichCathode object was designed with studying dimer formation in Li-Rich cathodes in mind. Based on the powerful fireworks package, pybat offers several command line interface commands for setting up calculations for research on battery cathodes. Currently still heavily in development!