Guillaume Fraux
Guillaume Fraux
CI should be fixed by https://github.com/metatensor/featomic/pull/374
CI failure looks related, could you update the branch & re-format?
This looks like a fallout from allowing Drop types in a SoA: https://github.com/lumol-org/soa-derive/pull/38, which added a Drop implementation to Vec. I'd guess the best solution would be to only add...
It would be nice to add a test for an xyz file with velocities. Do you have such a file around? If so, can you share it with me, I'll...
Tanks a lot @Cavenfish, and sorry for the long delay here
I am now unable to reproduce this on the original project that prompted it (for reference, this is https://github.com/metatensor/metatensor). Might have been something strange with my setup, sorry about the...
I just removed the model files in #1263, because these are treated as binary files by git, and need to be regenerated relatively often. I could add another step to...
Generating the model would be pretty fast (~couple of seconds), but would require additional python dependencies. I can also live with the red sticker in there for now
> Metatensor expects distances, forces and energies in standard SI units. Not quite, but it does have to be one of the **named** units in there if you want metatensor...
> Where can we find a good example (trained) model to try this on? We have been using https://github.com/Luthaf/metatensor-lj-test/ to test the interface to other simulation engines. It can define...