castepxbin

Overview

A collection of readers for binary output from CASTEP. At the moment, there is only a reader for pdos_dos file available. This file contains the weights of the eigenvalues on each projected orbitals, which can be used to constructed projected density of states.

The code for reading pdos_bin files can be used as an example for implementing readers of other files including:

• ome_bin
• dome_bin
• cst_esp
• elf

Installation

This package can be install using pip

pip install castepxbin

To install extra dependencies may be needed for testing:

pip install castepxbin[testing]

The two main dependencies are numpy and scipy. The optional pymatgen dependency is used for reordering orbitals. Please note that the consistency of these labels for f orbitals has not been checked.

Acknowledgement

The structure of the binary pdos_bin file is inferred from the code snippet in the documentation of the open source OptaDOS packages.