17fe4fe2b3
Merge branch 'develop' of https://github.com/lammps/lammps into kokkos-mliap-so3
2022-10-24 13:45:14 -06:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
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
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
407f6af1ed
Merge branch 'develop' of github.com:lammps/lammps into snap-inner-mod
2022-04-26 08:13:30 -06:00
dc605d35ee
Updated ML-IAP package
2022-04-25 13:58:41 -06:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
88ac22cd62
silence compiler warnings. avoid uninitialized access.
2022-03-18 20:02:49 -04:00
ec97d859b9
use tokenizer class for parsing
2022-03-14 17:14:01 -04:00
1d1dea56d8
whitespace and programming style fixes
2022-03-14 16:52:58 -04:00
b1119d81a9
Minor tweaks
2022-03-11 21:25:44 -07:00
51034c00c0
Completed documentation
2022-03-11 20:40:18 -07:00
f691805062
More
2022-03-11 16:41:22 -07:00
5216a543ae
More
2022-03-11 15:43:48 -07:00
4d13282120
More
2022-03-11 15:07:18 -07:00
11d3b13e31
Added a lot of boilerplate for inner data, not working yet
2022-03-10 18:40:59 -07:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
eda2cd965e
rename MLIAP package to ML-IAP
2021-06-29 10:44:32 -04:00
