LAMMPS Python interface

Hello everyone. I have been lately working a bit with LAMMPS and python, coupling them mostly for gpu acceleration. In the process, I decided to clean it up a bit and publish it. It is obviously not a finished work, but also it has, in what’s already been written, a lot to improve. Bottomline, it istll is a tool I use for my everyday research and, as such, it obviously lacks the functionality I don’t use. Please keep in mind that the main goal of LAMMPS (the “massivelly parallel”) is not covered here since I do not use that regularly.

The project, besides having the lammps porting, it also has an analysis package, that implements some of the analysis we usually perform. These analysis are done in c and linked to python through ctypes.

Here is the github repo:

and the documentation:

Any feedback will be appreciated!


hi pablo,

you should probably hook up with richard berger (cc'd), who has
recently been doing some refactoring to make the python module a bit
more "pythonic" and added a few interesting features that might be
useful for you, too.


Hi Pablo,

The things I’m working on can be seen here in action:

It’s also a work in progress. Right now the goal is to get as much as possible out of LAMMPS, without thinking too much about performance. It’s more about finding Python abstractions and using existing capabilities.