Alby M.
@lucamurg00 can you file a new issue with your exactly errors? Thanks.
Glad to hear--- but that mistake should not give these error messages... what messages did you get @lucamurg00 ?
> Is there an option to predict a formation energy instead of total energy, or to subtract off per-atom mean energies? That leads to a much smaller output value and...
@svarner9 a few questions on performance: - What are the actual LAMMPS vs OpenMM numbers? Not sure where they were in this thread. - Yes, there will be additional Python...
Do you call TorchScript from Python here, or directly from C++? Not that I would expect a roundtrip through Python to matter much, just curious.
@JMorado great! (Note that `allow_tf32: true` is a no-op when `model_dtype: float64` and we should probably error on this configuration, but that doesn't change the results.)
Hi @gvishwak-ornl , Thanks for your interest in our code! Do you happen to have the rest of the traceback log with the assert messages themselves? I assume they were...
Hi @Tawfiq1448 , We do not support per-atom virials; likely your LAMMPS script is unnecessarily requesting them, somehow. (They are not necessary to run NPT simulations.)
> because it seems to be getting slower and slower when training with the PR 0.6.0 version of nequip @rbjiawen if you think you've reproduced https://github.com/mir-group/nequip/discussions/311, please post your code...
Hi @Huni-ML , Regarding NPT / stress / virial support in `pair_allegro`, this is something we are actively working on right now and hope to have out in beta soon---...