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cp2k/data/NequIP
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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
..
water-double.pth enable allegro/nequip to work with float32 and float64 2023-05-25 10:57:29 +02:00
water.pth Add support for Torch which is needed by NequIP 2022-11-30 11:54:22 +01:00