[Bug]: Error Encountered when Using 'predict_structure' for Structure Prediction

CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

https://doi.org/10.1038/s42256-023-00716-3

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[Bug]: Error Encountered when Using 'predict_structure' for Structure Prediction #99

Closed hoon-ock closed 7 months ago

hoon-ock commented 7 months ago

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Version

tried both v0.2.0 and v0.3.0 versions

Which OS(es) are you using?

[ ] MacOS
[ ] Windows
[X] Linux

What happened?

I encountered the following error when using the 'predict_structure' function to feed the structure, like this: 'prediction = chgnet.predict_structure(structure, return_crystal_feas=True)

structure:

Code snippet

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Log output

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ZLG001 commented 7 months ago

got similar error in macos, upgrade pymatgen (2023.11.12), chgnet (0.3.2), AND torch. works for me

BowenD-UCB commented 7 months ago

@hoon-ock Can you provide your pymatgen version that generates the issue? can you please try update you pymatgen version and see if that helps?

cy0752 commented 2 months ago

I encountered the same error. I'm using pymatgen(2024, 4) and the newest chgnet, and torch (1.11)