Add logging support of crystal feature vectors during relaxation and MD

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

Other

220 stars 60 forks source link

Add logging support of crystal feature vectors during relaxation and MD #59

Closed AegisIK closed 1 year ago

AegisIK commented 1 year ago

I have no idea how the import gc line got into this PR... apologies. This PR implements support for logging of crystal feature vectors without additional computation during both relaxation and MD.

BowenD-UCB commented 1 year ago

Thanks a lot @AegisIK :clap: :clap: