Commit bda07301 authored by Max Veit's avatar Max Veit
Browse files

Modified the quip/lammps interface to pass lammps atom ids

parent cc9b3864

src/USER-QUIP/pair_quip.cpp

+2 −1
Original line number Diff line number Diff line
@@ -66,6 +66,7 @@ void PairQUIP::compute(int eflag, int vflag) 
  int nghost = atom->nghost;

  int ntotal = nlocal + nghost;

  int *type = atom->type;

  tagint *tag = atom->tag;



  double **x = atom->x;

  double **f = atom->f;
@@ -124,7 +125,7 @@ void PairQUIP::compute(int eflag, int vflag) 
  lattice[8] = domain->zprd;



  quip_lammps_wrapper

    (&nlocal,&nghost,atomic_numbers,

    (&nlocal,&nghost,atomic_numbers,tag,

     &inum,&sum_num_neigh,ilist,

     quip_num_neigh,quip_neigh,lattice,

     quip_potential,&n_quip_potential,&x[0][0],

src/USER-QUIP/pair_quip.h

+1 −1
Original line number Diff line number Diff line
@@ -24,7 +24,7 @@ PairStyle(quip,PairQUIP) 


extern "C"

{

   void quip_lammps_wrapper(int*, int*, int*,

   void quip_lammps_wrapper(int*, int*, int*, int*,

      int*, int*, int*,

      int*, int*, double*,

      int*, int*, double*,

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