A collection of readers for CASTEP binary outputs
Project description
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.
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