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!