Software

Here is a list of software I have written. Most of it is related to the analysis of results from VASP calculations.

slice.py

A python script which will read in a VASP density file (eg. CHG, CHGCAR and LOCPOT) and take a 2D slice through the data.

EMMA

A python based implementation of the Extended Module Materials Assembly (EMMA) method.

bvs_mapping.py

A python script for building 3d bond valence sum maps.

MC-EMMA

An implementation of the Extended Module Materials Assembly (EMMA) method in which space is searched using Monte Carlo based basin hopping. This code was written by Chris Collins.

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