Guillaume Fraux
Guillaume Fraux
Now with tests as well
- [x] Separate `cell` and `strain` gradients and fix cell gradients for small cell/large cutoff calculations
I don't think that anything related to the CG routines is related to the release. This issue is about stuff we can NOT do a release without, but CG can...
Thank you for the PR! These changes are quite big, so could you actually make one PR with only the first commit, so we can discuss it & improve on...
> I'm not sure what alternatives there would be to using this object explicitely. Inside `SphericalExpansionForBonds` or the other calculator, you could get two neighbors list, one with the bond...
Another solution would be to allow the calculator to store data in the system, but I don't love the implications of this either. I'll think about this over the weekend,...
Yes, this kinda what I landed on over the weekend. Replace the input of `compute` from `&mut [Box]` to `&mut [SystemWithData]` (name to be improved) where ```rs struct SystemWithData {...
I've implemented this in the `system-with-data` branch (the struct is called `System`, the trait is now `SystemBase`). Could you try to use it and let me know if this works...
Sorry for the delay, I was deep in another part of development which is now reaching its end; so I should have more time for rascaline work. There is not...
> speaking of, isn't system-with-data ready for prime time by now? Yes, it should be. I mainly need to document and merge it! EDIT: PR breakage is fine, we can...