ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

always accept "mliappy" and "unified" keywords, but print suitable error if not supported

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-09-24 03:32:35 -04:00
parent c581fca39a
commit c7b24cb1e3
1 changed files with 6 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/ML-IAP/pair_mliap.cpp
View File

@ -159,11 +159,13 @@ void PairMLIAP::settings(int narg, char ** arg)
if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
model = new MLIAPModelNN(lmp,arg[iarg+2]);
iarg += 3;
#ifdef MLIAP_PYTHON
} else if (strcmp(arg[iarg+1],"mliappy") == 0) {
#ifdef MLIAP_PYTHON
if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
model = new MLIAPModelPython(lmp,arg[iarg+2]);
iarg += 3;
#else
error->all(FLERR,"Using pair_style mliap mliappy requires ML-IAP with python support");
#endif
} else error->all(FLERR,"Illegal pair_style mliap command");
modelflag = 1;
@ -181,8 +183,8 @@ void PairMLIAP::settings(int narg, char ** arg)
} else error->all(FLERR,"Illegal pair_style mliap command");
descriptorflag = 1;
#ifdef MLIAP_PYTHON
} else if (strcmp(arg[iarg], "unified") == 0) {
#ifdef MLIAP_PYTHON
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+2 > narg) error->all(FLERR,"Illegal pair_style mliap command");
@ -203,6 +205,8 @@ void PairMLIAP::settings(int narg, char ** arg)
descriptor = build.descriptor;
modelflag = 1;
descriptorflag = 1;
#else
error->all(FLERR,"Using pair_style mliap unified requires ML-IAP with python support");
#endif
} else
error->all(FLERR,"Illegal pair_style mliap command");