CONQUEST2a: post-processing utilities for CONQUEST

CONQUEST2a (C2a) is a collection of modules providing various post-processing utilities for CONQUEST. It aims to be simple and flexible, requiring minimal dependencies on CONQUEST-specific input/output files. C2a is currently able to process and plot (partial) density of states, bandstructures, charge densities; convert from CONQUEST coordinates to other file formats; calculate nearest neighbours, planar and dihedral angles; create and write supercells; extract stresses, forces, bandgaps from output.

This library operates independently of CONQUEST’s ASE interface, which is documented here: https://conquest.readthedocs.io/en/latest/ase-conquest.html. This library does not manage CONQUEST and only serves to analyse output from runs.

Reference

• Types

• General Classes

• PDOS

• Supercells

• Charge densities

• File conversion

• Roadmap

Contributing

• Please take a look at the GitHub page for the source code.

• Suggest features, or report bugs on the GitHub issues. Your feedback and help is greatly appreciated!

Licence

CONQUEST2a is available freely under the MIT Licence.