BandUP: Band Unfolding code for Plane-wave based calculations

Input file writers and output file readers for the density functional theory code CASTEP.

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.

Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.

Castep2ShengBTE interface

Supporting information files for 'Elucidating the direct air capture-induced color change of K3[V(O2)4] with ab initio modeling.' doi:

A helper bot for CASTEP

Light weight parsers and writers for CASTEP input files.

Scripts for processing CASTEP output files.

Some VASP scripts, adapted from other sources