Tom Demeyere

Following yesterday's deleted comment, if you do the following change in the job decorator you get what you want. There is no additional assumptions about the parameter that `_func` takes....

Wow, nice find, I didn't know about it!

FYI: I have that on my pile of things to-do, when I have time

@alinelena I had a very quick look, If I understand correctly this is opt + remove rot + boltzmann + md ?

> @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...

@Andrew-S-Rosen Thanks for all these details. I will come back to it at some point

@Andrew-S-Rosen I think this is now a good point to have your input

> Thank you for kicking this off, @tomdemeyere! Really appreciate the contribution! > > > > This is looking good. I have some comments that are mostly related to some...

Few comments: - Without run_kwargs there is no way to pass things to `dyn.run()` - There is still a check_convergence, although it does not make much sense for MD. By...

I just changed the whole microcanonical thing to "md_job" because there will not be any major differences between these jobs except from Quacc point of view. ASE has a lot...