Export multi-transform to ace-evaluator

[cortner]

Not obvious to me where we should put our efforts:

• write an export routine + an import routine and them re-implement this transform in C++
• just hook David's C interface into LAMMPs directly?

[cortner]

@gabor1 your view would be useful here.

[gabor1]

I am worried about running lammps with julia on HPCs. It could be that it is the future, but it would be nice not to be totally dependent on this, at least in the short run. IT would also be much less work to reimplement the transforms in PACE.

[cortner]

I don't think it is a quick hack to put the multi-transform into PACE. that's why I'm suggesting to think of both options. But we will take a look.

[cortner]

@WillBaldwin0 - does your spline export take care of this?

[WillBaldwin0]

My splines export only does the pair potential at the moment, since I haven't been messing around with the full ACE for repulsion stuff, so no multi transform

[cortner]

ok. but in principle it could be expanded to that, right?

[cortner]

but we leave it open and discuss it at one of the next software meetings.

[WillBaldwin0]

Yes it could, I'm not sure how that works on the PACE end though

[cortner]

I think the PACE end is already done that way.

[cortner]

just following up on this, I think we are going splines on everything so looking into exporting that to PACE is now urgent.