5 commits

Author	SHA1	Message	Date
Gabriele Tocci	ab353c7fcf	force_fields: Unify and upgrade NequIP and Allegro interfaces (#4898)	2026-03-03 16:41:12 +01:00
Maria Bilichenko	292c19018e	reduced models & removed water-bulk-dp.inp energy and water-gra-film-sp.inp regtests	2024-06-05 09:50:48 +02:00
Maria Bilichenko	519c5118ff	Fix indexing and enable stress prediction in NequIP & Allegro (#3428) ... Co-authored-by: Maria Bilichenko <mbilichenko@tcopt12.chem.uzh.ch>	2024-05-24 07:30:00 +02:00
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
Ole Schütt	fcb0f647ee	Add support for Torch which is needed by NequIP	2022-11-30 11:54:22 +01:00