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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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15
src/library.cpp
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@ -674,7 +674,8 @@ void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
This function sets the simulation box dimensions (upper and lower bounds
and tilt factors) from the provided data and then re-initializes the box
information and all derived settings.
information and all derived settings. It may only be called before atoms
are created.
\endverbatim
*
@ -693,12 +694,16 @@ void lammps_reset_box(void *handle, double *boxlo, double *boxhi,
BEGIN_CAPTURE
{
// error if box does not exist
if ((lmp->domain->box_exist == 0)
&& (lmp->comm->me == 0)) {
lmp->error->warning(FLERR,"Calling lammps_reset_box without a box");
if (lmp->atom->natoms > 0)
lmp->error->all(FLERR,"Calling lammps_reset_box not supported when atoms exist");
// warn and do nothing if no box exists
if (lmp->domain->box_exist == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"Ignoring call to lammps_reset_box without a box");
return;
}
domain->boxlo[0] = boxlo[0];
domain->boxlo[1] = boxlo[1];
domain->boxlo[2] = boxlo[2];