Allow for other pair_style

[bastonero]

Hello everyone,
thanks a lot first of all for the great plugin. I just wanted to raise the following limitation. Suppose one wants to use other "custom" pair styles, e.g. from patched version using neural network potentials, Allegro for instance, than the strict check from the defaults wouldn't allow for using such potentials.

For my future use-cases, I have the following in mind that patch LAMMPS with custom potentials:

• mir-flare
• Allegro
• Nequip

It would be great to either re-think to the validators, or maybe simply add these ones, as I would like to use them, also in conjunction with other codes I am developing.

[JPchico]

Hello @bastonero apologies for the late reply I was quite busy this week and I had not been able to answer.

I'm not familiar with these potentials, how do they work? does one need to read a series of file(s)? or is it a series of parameters that are passed like with the lennard-jones potential?

If it is a single file and or parameters like the lennard-jones then it should be a matter of just adding them to the validator and they should work. If it is something else we might need to see what needs to be changed to make sure that they can work.

[bastonero]

Not to worry, and thanks for coming back to me!

AFAIK, it is one only file with extension.pth or similar (the two NN potentials are based on Pytorch). And then from LAMMPS input, after having patched it, they can be called with their respective names: nequip, allegro, flare.

Maybe I'll try to give it a go first, and then let you know. I might take some weeks though, but I'll come back again here once I have something working.