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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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model not returning stress in the latest commit on `multi-head-interface` #481

Closed CheukHinHoJerry closed 1 week ago

CheukHinHoJerry commented 1 week ago

Describe the bug Stresses returning from mace are all zero at commit edc6b74.

To Reproduce two observations, the rmse stress not changing up to this number of digits like 0.05464624650477866 , or 

mp0b_path = "mace_agnesi_medium.model"
model_mp0b = MACECalculator(model_paths=mp0b_path, device="cuda")
at.set_pbc(True) # some ase `Atoms`
at.set_calculator(model_mp0b)
print(at.get_stress()) # returns [0, 0, 0, 0, 0, 0]

Checking out to commit 122a50c solves the problem (returning non-zero stress). Probably a bug introduced since then.

Expected behavior matching stress return in commit 122a50c.

I will try to see if I manage to fix this today.

ilyes319 commented 1 week ago

Actually I found the bug, just pushed a fix. Thank you! @CheukHinHoJerry Can you try again?

CheukHinHoJerry commented 1 week ago

ah sorry I as in a meeting. Will try it now.

CheukHinHoJerry commented 1 week ago

Looks good. Thank you for fixing that.