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adding support for compute_mliap so3

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This commit is contained in:
Aloïs Castellano
2022-05-12 14:12:57 +02:00
parent 4737b9efb7
commit 371141f915
3 changed files with 74 additions and 2 deletions
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5
src/ML-IAP/compute_mliap.cpp
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@ -22,6 +22,7 @@
#include "mliap_model_linear.h"
#include "mliap_model_quadratic.h"
#include "mliap_descriptor_snap.h"
#include "mliap_descriptor_so3.h"
#ifdef MLIAP_PYTHON
#include "mliap_model_python.h"
#endif
@ -89,6 +90,10 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command");
descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"so3") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]);
iarg += 3;
} else error->all(FLERR,"Illegal compute mliap command");
descriptorflag = 1;
} else if (strcmp(arg[iarg],"gradgradflag") == 0) {