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Check for multiple model/descriptor definitions

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This commit is contained in:
Steven Ray Anaya
2022-09-01 03:37:04 -06:00
parent d5ae116a89
commit 8e5da55ff5
1 changed files with 5 additions and 2 deletions
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7
src/ML-IAP/pair_mliap.cpp
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@ -146,6 +146,7 @@ void PairMLIAP::settings(int narg, char ** arg)
while (iarg < narg) {
if (strcmp(arg[iarg],"model") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style mliap command");
if (modelflag) error->all(FLERR,"Illegal multiple pair_style mliap model definition");
if (strcmp(arg[iarg+1],"linear") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
model = new MLIAPModelLinear(lmp,arg[iarg+2]);
@ -168,6 +169,7 @@ void PairMLIAP::settings(int narg, char ** arg)
modelflag = 1;
} else if (strcmp(arg[iarg],"descriptor") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style mliap command");
if (descriptorflag) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definition");
if (strcmp(arg[iarg+1],"sna") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]);
@ -181,9 +183,10 @@ void PairMLIAP::settings(int narg, char ** arg)
descriptorflag = 1;
#ifdef MLIAP_PYTHON
} else if (strcmp(arg[iarg], "unified") == 0) {
MLIAPBuildUnified_t build;
if (modelflag) error->all(FLERR,"Illegal multiple pair_style mliap model definition");
if (descriptorflag) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definition");
if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
build = build_unified(arg[iarg+1], data, lmp);
MLIAPBuildUnified_t build = build_unified(arg[iarg+1], data, lmp);
if (strcmp(arg[iarg+2],"0") == 0) {
ghostneigh = 0;
} else if (strcmp(arg[iarg+2],"1") == 0) {