Atomistic Modelling Tools
I've written a series of scripts and tools for processing the results of atomistic simulations. In the hope that some of these will be of wider interest, here they are:
quippy Python interface to QUIP/libAtoms molecular dynamics code. quippy is a replacement for PyAtoms with much enhanced functionality (and documentation!)
Description of the extended XYZ file format
Some simple scripts for processing XYZ files
PyAtoms Python package for playing with XYZ files
I've also developed some extensions to the excellent AtomEye atomistic configuration viewer which enable it to load extended XYZ and NetCDF file formats.
Please send any feedback to me at <james DOT kermode AT kcl DOT ac DOT uk>