7 Commits

Author	SHA1	Message	Date
Stan Moore	17fe4fe2b3	Merge branch 'develop' of https://github.com/lammps/lammps into kokkos-mliap-so3	2022-10-24 13:45:14 -06:00
Axel Kohlmeyer	2132b1d904	update developer reference text	2022-10-24 11:08:26 -04:00
Matt Bettencourt	ce50300534	Created a Kokkos version of the ML-IAP routines. Completed one model and ... one descriptor along with the pair style and data member. To test the stack one can run lmp -k on g 1 -sf kk -pk kokkos neigh full newton on -in in.mliap.so3.Ni_Mo -echo both and compare it to the non-kokkos results. Results are identical for cuda/openmp/serial and non-kokkos	2022-10-21 09:45:18 +02:00
Axel Kohlmeyer	cccf3f6f78	change email for contacting LAMMPS developers, add to homepage checker	2022-10-20 20:36:03 -04:00
Axel Kohlmeyer	3bc91386a0	apply include statement updates suggested by running IWYU	2022-02-13 19:39:15 -05:00
Axel Kohlmeyer	2fba6b44e4	use '= default' when default functions should be used	2021-10-13 23:59:05 -04:00
Axel Kohlmeyer	eda2cd965e	rename MLIAP package to ML-IAP	2021-06-29 10:44:32 -04:00