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cleaned up parsing

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This commit is contained in:
Matt Bettencourt
2023-01-05 07:37:58 +01:00
parent 8e1031ba3c
commit c3fb5257ae
3 changed files with 37 additions and 25 deletions
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18
src/KOKKOS/pair_mliap_kokkos.cpp
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@ -41,6 +41,7 @@ PairMLIAPKokkos<DeviceType>::PairMLIAPKokkos(class LAMMPS* l) : PairMLIAP(l)
kokkosable = 1;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_modify = 0;
is_child=true;
}
/* ---------------------------------------------------------------------- */
@ -53,6 +54,10 @@ PairMLIAPKokkos<DeviceType>::~PairMLIAPKokkos()
memoryKK->destroy_kokkos(k_setflag, setflag);
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
delete model;
delete descriptor;
model=nullptr;
descriptor=nullptr;
allocated = 0;
}
@ -146,6 +151,7 @@ void PairMLIAPKokkos<DeviceType>::allocate()
template<class DeviceType>
void PairMLIAPKokkos<DeviceType>::settings(int narg, char ** arg)
{
std::vector<char*> new_args;
int iarg=0;
while (iarg < narg) {
if (strcmp(arg[iarg],"model") == 0) {
@ -163,8 +169,10 @@ void PairMLIAPKokkos<DeviceType>::settings(int narg, char ** arg)
#else
error->all(FLERR,"Using pair_style mliap model mliappy requires ML-IAP with python support");
#endif
} else
iarg += 2;
} else {
new_args.push_back(arg[iarg++]);
new_args.push_back(arg[iarg++]);
}
} else if (strcmp(arg[iarg],"descriptor") == 0) {
if (strcmp(arg[iarg+1],"so3") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
@ -172,11 +180,11 @@ void PairMLIAPKokkos<DeviceType>::settings(int narg, char ** arg)
descriptor = new MLIAPDescriptorSO3Kokkos<DeviceType>(lmp,arg[iarg+2]);
iarg += 3;
} else
iarg ++;
new_args.push_back(arg[iarg++]);
} else
iarg++;
new_args.push_back(arg[iarg++]);
}
PairMLIAP::settings(narg, arg);
PairMLIAP::settings(new_args.size(), new_args.data());
}

43
src/ML-IAP/pair_mliap.cpp
View File

@ -49,7 +49,10 @@ PairMLIAP::PairMLIAP(LAMMPS *lmp) :
restartinfo = 0;
one_coeff = 1;
manybody_flag = 1;
is_child = false;
centroidstressflag = CENTROID_NOTAVAIL;
model=nullptr;
descriptor=nullptr;
}
/* ---------------------------------------------------------------------- */
@ -61,7 +64,9 @@ PairMLIAP::~PairMLIAP()
delete model;
delete descriptor;
delete data;
model=nullptr;
descriptor=nullptr;
data=nullptr;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -131,53 +136,51 @@ void PairMLIAP::settings(int narg, char ** arg)
{
if (narg < 2) utils::missing_cmd_args(FLERR, "pair_style mliap", error);
// This is needed because the unit test calls settings twice
if (!is_child) {
delete model;
model = nullptr;
delete descriptor;
descriptor = nullptr;
}
// process keywords
int iarg = 0;
//Check to see if there are more than one model or descriptor
bool has_model=(model!=nullptr), has_descriptor=(descriptor!=nullptr);
int nmodel=0,ndescriptor=0;
for (int iarg=0;iarg<narg;++iarg)
if (strcmp(arg[iarg],"model") == 0)
nmodel++;
else if (strcmp(arg[iarg],"descriptor") == 0)
ndescriptor++;
if (nmodel != 1 || ndescriptor != 1 )
error->all(FLERR,"One can only specify one model and one descriptor");
while (iarg < narg) {
if (strcmp(arg[iarg],"model") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap model", error);
if (model != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap model definition");
if (strcmp(arg[iarg+1],"linear") == 0) {
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap model linear", error);
if (!has_model) model = new MLIAPModelLinear(lmp,arg[iarg+2]);
model = new MLIAPModelLinear(lmp,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"quadratic") == 0) {
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap model quadratic", error);
if (!has_model) model = new MLIAPModelQuadratic(lmp,arg[iarg+2]);
model = new MLIAPModelQuadratic(lmp,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"nn") == 0) {
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap model nn", error);
if (!has_model) model = new MLIAPModelNN(lmp,arg[iarg+2]);
model = new MLIAPModelNN(lmp,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"mliappy") == 0) {
#ifdef MLIAP_PYTHON
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap mliappy", error);
if (!has_model) model = new MLIAPModelPython(lmp,arg[iarg+2]);
model = new MLIAPModelPython(lmp,arg[iarg+2]);
iarg += 3;
#else
error->all(FLERR,"Using pair_style mliap model mliappy requires ML-IAP with python support");
#endif
} else error->all(FLERR,"Unknown pair_style mliap model keyword: {}", arg[iarg]);
} else if (strcmp(arg[iarg],"descriptor") == 0 && (descriptor==nullptr || has_descriptor)) {
} else if (strcmp(arg[iarg],"descriptor") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor", error);
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 (!has_descriptor) descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]);
descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"so3") == 0) {
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor so3", error);
if (!has_descriptor) descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]);
descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]);
iarg += 3;
} else error->all(FLERR,"Illegal pair_style mliap command");

1
src/ML-IAP/pair_mliap.h
View File

@ -44,6 +44,7 @@ class PairMLIAP : public Pair {
class MLIAPModel *model;
class MLIAPDescriptor *descriptor;
class MLIAPData *data;
bool is_child;
};
} // namespace LAMMPS_NS