Andrew S. Rosen
Andrew S. Rosen
@guillaumeeb: I've confirmed the following specs work for Perlmutter. I'm not too familiar with the configuration file YAML format, but it should hopefully be somewhat easy to go from the...
@awvwgk, I'm curious if you have any initial guesses as for why this might be. Would you recommend just using `tblite` instead?
Ah, I didn't know the context there! Thank you. That is very helpful to know.
Thanks for pinging about this. Personally, I have no issues with it.
That seems very reasonable to me. It's on the official QEF repo (big win), it's reasonably actively maintained, it's pip installable, and it's trivial to add as an optional dependency...
Cool! I'm not an MD expert so hesitated to make any formal decisions regarding defaults/best practices. For what it's worth, here is an example from @alinelena I was thinking about...
Note to self: Some nice work is done here too https://github.com/materialsvirtuallab/matgl/blob/da3dab9affa09feb391351ab2e9fa38862f2c31d/src/matgl/ext/ase.py#L362
Tracking: https://github.com/cclib/cclib/issues/1347
@tomdemeyere: Happy to respond to each question but before I do, I just wanted to check that this is the full commit you wanted to share --- just the args/kwargs,...
> I guess my main question here is: how to make these flows common to all codes? Should they call code specific MD jobs? Or, should a calculator be attached...