Dependencies

The following programs and utilities are assumed available (on the $PATH/$PYTHONPATH):

• Python 2.7 It may work with Python 3 but is untested.
• numpy For all those arrays...
• LAMMPS The MD simulator.
• pizza.py Python utilities for LAMMPS (specifically the data.py and log.py).
• ASE Atomistic simulation environment, for the wonderful Atoms object, for example.
• dftbutils For some structure format conversion, visualisation, and other small bits and bops.
• povray For ray-traced images of the atomic structures.
• ffmpeg For making moving pictures out of the above.