LAMMPS Python wrapper¶
This project started [as can be seen from previous commits] as a series of functions to execute LAMMPS in a python environment. Initially, the idea was to be able to produce a thermalization scheme, non-existent in LAMMPS. Eventually it grew, and now tries to focus in being a LAMMPS wrapper. Because of the infrastructure and the kind of work we do, it is meant to work on single core implementations with GPU acceleration. This is obviously against LAMMPS idea of being massively parallel, but take it as a proof of concept of the interface. This is, still, a library interface meant to be used by our group, with a bit of work to make it extendable. If this approach is eventually desired as another mode of LAMMPS, a plugin, whatever, the next obvious (and pretty hard) step will be to work with the typical domain decomposition in LAMMPS. Probably, apart from the obvious and already mentioned domain decomposition issue, there are other problems due to the narrowness of the initial project.