Ondrej Marsalek

MIT and GPL are compatible, so no problem there. I would keep the three lines in source files only (all under `ipi`) and not clutter other, often rather short, files...

As for patches, only QE is actually left, we removed others earlier. It would be best to get it included upstream, of course. QE is GPL and therefore I am...

I would like to separate things in such a way that we can eventually have a clean script interface as well as the traditional run based on an input file....

Sounds good. I think these are all important, especially if we want to be able to use the classes from a run script, a la OpenMM, ASE, or my own...

And this seems to be the current I/O central. Count me in, we should really sort this out.

Looking at the I/O code again, I am now pretty sure it should go in objects, one class per file type, inherited from a common base class. This unifies the...

I would wait with documentation updates until we're on Sphinx, if we still want to do that (I hope we do).

@ceriottm, is there any reason not to do that?

Ah, I see, about the threads. If that causes problems, then perhaps we need to improve the threading code ;-) The trace should be in the log file (as it...

As far as I can tell, the issue is that the existence of the file is checked in both the simulation main loop and in the `softexit` global instance in...