comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 06:05:29 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions
cp2k/data/Allegro
History
Exact
gabriele16 3a7d65476c enable allegro/nequip to work with float32 and float64 
tests for nequip, allegro double prec.

include torch allow_tf32

included torch freeze model

updated energy of nequip water test with double prec.

nequip/allegro: update parsing input and torch api
2023-05-25 10:57:29 +02:00
..
si-deployed.pth Inference of Allegro implemented into Fist (#2722) 2023-04-13 16:02:47 +02:00
water-gra-film-double.pth enable allegro/nequip to work with float32 and float64 2023-05-25 10:57:29 +02:00