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Merge branch 'master' into prepare-clang-format

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# Conflicts:
#	src/KOKKOS/nbin_kokkos.h
#	src/KOKKOS/nbin_ssa_kokkos.h
#	src/MOLECULE/bond_fene_expand.h
#	src/USER-DPD/nbin_ssa.h
#	src/USER-DPD/nstencil_half_bin_2d_ssa.h
#	src/USER-DPD/nstencil_half_bin_3d_ssa.h
#	src/USER-INTEL/nbin_intel.h
#	src/USER-MISC/fix_propel_self.cpp
#	src/USER-OMP/npair_full_multi_old_omp.h
#	src/USER-OMP/npair_half_multi_old_newton_omp.h
#	src/USER-OMP/npair_half_size_multi_newtoff_omp.h
#	src/USER-OMP/npair_halffull_newtoff_omp.h
#	src/USER-OMP/npair_halffull_newton_omp.h
#	src/USER-OMP/npair_skip_omp.h
#	src/main.cpp
#	src/nbin_standard.h
#	src/npair_full_multi_old.h
#	src/npair_halffull_newtoff.h
#	src/npair_halffull_newton.h
#	src/npair_skip.h
#	src/npair_skip_respa.h
#	src/npair_skip_size.h
#	src/npair_skip_size_off2on.h
#	src/npair_skip_size_off2on_oneside.h
#	src/nstencil_full_bin_2d.h
#	src/nstencil_full_bin_3d.h
#	src/nstencil_full_ghost_bin_2d.h
#	src/nstencil_full_ghost_bin_3d.h
#	src/nstencil_full_multi_2d.h
#	src/nstencil_full_multi_3d.h
#	src/nstencil_full_multi_old_2d.h
#	src/nstencil_full_multi_old_3d.h
#	src/nstencil_half_bin_2d_newtoff.cpp
#	src/nstencil_half_bin_3d_newtoff.cpp
#	src/nstencil_half_bin_3d_newton_tri.h
#	src/nstencil_half_ghost_bin_2d_newtoff.cpp
#	src/nstencil_half_ghost_bin_2d_newtoff.h
#	src/nstencil_half_ghost_bin_3d_newtoff.cpp
#	src/nstencil_half_ghost_bin_3d_newtoff.h
#	src/nstencil_half_multi_2d.h
#	src/nstencil_half_multi_2d_newtoff.h
#	src/nstencil_half_multi_2d_newton_tri.h
#	src/nstencil_half_multi_2d_tri.h
#	src/nstencil_half_multi_3d_newtoff.h
#	src/nstencil_half_multi_3d_newton_tri.h
This commit is contained in:
Axel Kohlmeyer
2021-05-14 14:53:49 -04:00
parent af0e9ee51b 6740959c65
commit aa6c6169a8
626 changed files with 54551 additions and 12282 deletions
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10
src/compute_property_local.cpp
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@ -36,7 +36,7 @@ enum{TYPE,RADIUS};
ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
vlocal(nullptr), alocal(nullptr), indices(nullptr), pack_choice(nullptr)
vlocal(NULL), alocal(NULL), indices(NULL), pack_choice(NULL)
{
if (narg < 4) error->all(FLERR,"Illegal compute property/local command");
@ -234,7 +234,7 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
// error check
if (atom->molecular == Atom::TEMPLATE && (kindflag == BOND || kindflag == ANGLE ||
if (atom->molecular == 2 && (kindflag == BOND || kindflag == ANGLE ||
kindflag == DIHEDRAL || kindflag == IMPROPER))
error->all(FLERR,"Compute property/local does not (yet) work "
"with atom_style template");
@ -255,8 +255,8 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Compute property/local requires atom attribute radius");
nmax = 0;
vlocal = nullptr;
alocal = nullptr;
vlocal = NULL;
alocal = NULL;
}
/* ---------------------------------------------------------------------- */
@ -274,7 +274,7 @@ ComputePropertyLocal::~ComputePropertyLocal()
void ComputePropertyLocal::init()
{
if (kindflag == NEIGH || kindflag == PAIR) {
if (force->pair == nullptr)
if (force->pair == NULL)
error->all(FLERR,"No pair style is defined for compute property/local");
if (force->pair->single_enable == 0)
error->all(FLERR,"Pair style does not support compute property/local");