Add Kokkos version of ML-PACE

2022-05-12 15:25:07 -06:00
parent 4737b9efb7
commit d7bad09d35
13 changed files with 2174 additions and 19 deletions
--- a/examples/PACKAGES/pace/in.pace.product
+++ b/examples/PACKAGES/pace/in.pace.product
@ -14,8 +14,6 @@ create_atoms	1 box

 mass		1 26.98

-group		Al type 1
-
 pair_style 	pace product
 pair_coeff  * * Cu-PBE-core-rep.ace Cu

--- a/examples/PACKAGES/pace/in.pace.recursive
+++ b/examples/PACKAGES/pace/in.pace.recursive
@ -14,8 +14,6 @@ create_atoms	1 box

 mass		1 26.98

-group		Al type 1
-
 pair_style 	pace recursive
 pair_coeff  * * Cu-PBE-core-rep.ace Cu