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kokkos error and standard make

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This commit is contained in:
James Michael Goff
2024-03-22 16:33:49 -06:00
parent 36358d5b14
commit 176414b8e7
3 changed files with 15 additions and 0 deletions
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2
src/ML-IAP/compute_mliap.cpp
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@ -91,6 +91,7 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command");
if (strcmp(arg[iarg+1],"sna") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command");
if (lmp->kokkos) error->all(FLERR,"Cannot (yet) use KOKKOS package with SNAP descriptors");
descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"so3") == 0) {
@ -101,6 +102,7 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
#ifdef MLIAP_ACE
else if (strcmp(arg[iarg+1],"ace") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
if (lmp->kokkos) error->all(FLERR,"Cannot (yet) use KOKKOS package with ACE descriptors");
descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]);
iarg += 3;
}