Ondrej Marsalek

@ceriottm, what do you think?

I have two suggestions for this and I would be interested in working on both. I have implemented communication using IPython in my PyMD code. This needs Python on both...

Oh, and a third one is a direct Python wrapper. Again in PyMD, I can call LAMMPS or PINY directly through their Python interfaces and there is a noticeable speed...

MPI will definitely only work on a subset of network configurations where sockets work. It will not let you tunnel through four different connections and a VPN in North Korea...

On second thought about IPython, I doubt it is worth it. While it has many nice features, in this case it would be limited in that it can only communicate...

As for direct interaction evaluation in i-PI, I think it would be nice to be able to call anything that provides a specified Python API. Setting up such calculation would...

Before doing this for too many source files, we should decide on a docstring style that will go well with Sphinx. There are now several different options shown in `atoms.py`....

I made some progress on the new documentation. The current version should showcase some of the features of Sphinx that we want to use. The text is very much placeholder...

One problem that I notice is that in test runs with 32 beads (but not with 8 or 16), LAMMPS clients crash with `ERROR: Out of range atoms - cannot...

@ceriottm, are you interested in having this option for easy comparison to other programs, or shall we drop it? I have no strong preference either way.