Aidan Thompson

I don't feel quite as converged as @sjplimp. I like the command names `pair_style mlpod` and `fitpod`. I like the filenames `*mlpod.h` and 'fitpod_command.h'. There is precedence for this with...

I think the two filenames `pod.txt` and ` data.txt` used in `fitpod_command.rst` and in `in.fitpod` are too generic and need a bit more thought. Probably they should both refer to...

> Since both ML-IAP and ML-PACE have KOKKOS versions and also mliappy has KOKKOS support, does this PR need some KOKKOS updates? The same functionality already exists for SNAP descriptors,...

I could certainly give you some guidance. I suggest starting out by looking at two functions: `MinLineSearch::alpha_step()` and `Min::energy_force()`. Let me know how you feel after that :-)

@demkowicz A lot of the difficulties with minimization in LAMMPS is that atoms *may* migrate between processors after every energy evaluation. This requires carefully updating all data structures, including those...

Yes, but not every timestep, because the halo region is buffered. Also, there is something else. The line search methods, like CG, do backtracking, so they start out with a...

I am good with this once the changes requested by @akohlmey and testing failures have been addressed

The fact that this is showing up for some testers (@mkanski @rbberger) and not for others (@ohearnk) suggests that it may be due to initialized data feeding the expression for...

Yay! That makes sense. I'm guessing someone changed that value and then tried to restore it, but incorrectly used the value 1 line up.

Thanks @ohearnk and @hasanmetin for figuring this out.