2a054c17be
- set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there
...
- updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)
2022-06-02 23:01:54 +02:00
5a4688ed44
Update pair_pace.cpp
2022-06-02 09:05:15 -06:00
fdc8bcfbfc
I removed the comment attributed to me, it is now outdated.
2022-06-02 09:03:16 -06:00
e36620059d
simplify, apply clang-format
2022-06-01 22:08:35 -04:00
866391e830
modify so pair style pace will work as pair style hybrid substyle
2022-06-01 21:56:13 -04:00
c0bd4185f8
Merge branch 'develop' into feature/ml-pace-multispecies
2022-06-01 21:10:59 -04:00
f6680861a0
BUGFIX: bad array length: initialize maximum number of neighbours with max_jnum=0
2022-05-25 17:27:12 +02:00
d7bad09d35
Add Kokkos version of ML-PACE
2022-05-12 15:25:07 -06:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
4f3a9f9b63
Merge branch 'develop' into neigh-request-refactor
2022-03-18 19:23:51 -04:00
1fbeba8fa7
remove dead code and silence compiler warnings
2022-03-17 10:12:00 -04:00
e8547af049
update neighbor list requests and compute style lookups in machine learning packages
2022-03-09 06:49:07 -05:00
87cc67778b
Merge branch 'master' into feature/ml-pace-multispecies
...
# Conflicts:
# src/ML-PACE/pair_pace.cpp
2021-10-13 17:34:29 +02:00
1f9ce77c85
Use only itype for scale variable in both forces and energy
2021-10-13 16:34:33 +02:00
a3e59082bf
small adjustments and apply clang-format
2021-10-11 08:13:44 -04:00
32049c3484
adopt for new multispecies PACE implementation
2021-09-29 16:04:09 +02:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
fd24820603
rename USER-PACE to ML-PACE
2021-06-29 15:45:50 -04:00
