3ae4779c7f
convert defines into static constexpr
2024-01-18 23:59:33 -05:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
17fe4fe2b3
Merge branch 'develop' of https://github.com/lammps/lammps into kokkos-mliap-so3
2022-10-24 13:45:14 -06:00
b08608d6af
more cleanup
2022-10-24 13:42:07 -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
5ad821ca5e
apply clang-format
2022-05-12 09:24:37 -04:00
371141f915
adding support for compute_mliap so3
2022-05-12 14:12:57 +02:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
7f2b505df3
apply utils overloads
2021-12-30 11:14:48 -05:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
eda2cd965e
rename MLIAP package to ML-IAP
2021-06-29 10:44:32 -04:00
