do the deepmd tests with NEQUIP

minnervva / torchdetscan

This is a tool for finding non-deterministic functions in your pytorch code.

https://github.com/minnervva/torchdetscan

MIT License

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Open mtaillefumier opened 6 months ago

mtaillefumier commented 6 months ago

Repeat the AlCl3 and NUC tests with NEQUIP if possible or find other published structures that we can treat both with deepmd and NEQUIP.

test if NEQUIP has deterministic behavior No idea how long it will take for now.