Michele Ceriotti

Hello, not very clear what you want to do. We already have a socket backend in SIESTA, do you want to have a native Python interface for SIESTA or you...

Ok but would the forces come from SIESTA or from another program? What you want to do seems more like the way PLUMED works, i.e. you do the propagation of...

Excellent, now all is clear. I'd say the right thing to do is to implement your own MD method in i-PI. This is relatively easy - just take a motion/...

Actually perhaps no reason, except leaving a trace that the program had been stopped by generating an EXIT file. Also, I recall there were subtle issues related to the fact...

100% agreed. I tried to do things properly, but at times I needed a quick fix, and never found the time to go back and clean my own mess. The...

Yeah, how to do softexit properly in a multi-threaded setting is definitely something worth doing more cleanly. This works 99.9% of the time though :-) On 5 June 2016 at...

So the idea was that when doing something like a matrix-vector dot operation, the result should not carry the depend machinery attached to the factors. I think that even if...

There is already a stub of a built-in potential, but I imagine you mean more a dynamical thing where one would not need to add potential evaluation routines to the...

The main problem with the socket thing is that you need to be sort of a hacker. I have successfully run it between two machines, both behind a firewall, using...

OK I see this would be just a shortcut so you don'y have to specify any parameter, right? like mode="omegan" and then no frequency indicated. Boh why not, as long...