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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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11
src/ML-IAP/Install.sh
View File

@ -40,6 +40,17 @@ for file in *.cpp *.h; do
test -f ${file} && action $file
done
# Edit makefile for ace descriptors if ML-PACE is available
if (test $1 = 1) then
if (test -e ../Makefile.package) then
if (test -e ../compute_pace.h) then
sed -i -e 's|^PKG_INC =[ \t]*|&-DMLIAP_ACE |' ../Makefile.package
fi
else
rm -f ../mliap_descriptor_ace.cpp ../mliap_descriptor_ace.h
fi
fi
# Install cython pyx file only if also Python is available
action mliap_model_python_couple.pyx python_impl.cpp
action mliap_unified_couple.pyx python_impl.cpp

2
src/ML-IAP/compute_mliap.cpp
View File

@ -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;
}

2
src/ML-IAP/pair_mliap.cpp
View File

@ -178,6 +178,7 @@ void PairMLIAP::settings(int narg, char ** arg)
if (descriptor != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definition");
if (strcmp(arg[iarg+1],"sna") == 0) {
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor sna", error);
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) {
@ -188,6 +189,7 @@ void PairMLIAP::settings(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;
}