continue cleaning up include files based on IWYU

src/npair_skip_respa.cpp

@@ -12,12 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_skip_respa.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 

src/npair_skip_size.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_skip_size.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/npair_skip_size_off2on.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_skip_size_off2on.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/npair_skip_size_off2on_oneside.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_skip_size_off2on_oneside.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/nstencil_full_bin_2d.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_bin_2d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_full_bin_3d.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_bin_3d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_full_ghost_bin_2d.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_ghost_bin_2d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_full_ghost_bin_3d.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_ghost_bin_3d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_full_multi_2d.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_multi_2d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;

src/nstencil_full_multi_3d.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_multi_3d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;

src/nstencil_half_bin_2d_newtoff.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_2d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_half_bin_2d_newton.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_2d_newton.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_half_bin_2d_newton_tri.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_2d_newton_tri.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_half_bin_3d_newtoff.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_3d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_half_bin_3d_newton.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_3d_newton.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_half_bin_3d_newton_tri.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_3d_newton_tri.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_half_ghost_bin_2d_newtoff.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_ghost_bin_2d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_half_ghost_bin_3d_newtoff.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_ghost_bin_3d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 

src/nstencil_half_multi_2d_newtoff.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_2d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;

src/nstencil_half_multi_2d_newton.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_2d_newton.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;

src/nstencil_half_multi_2d_newton_tri.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_2d_newton_tri.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;

src/nstencil_half_multi_3d_newtoff.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_3d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;

src/nstencil_half_multi_3d_newton.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_3d_newton.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;

src/nstencil_half_multi_3d_newton_tri.cpp

@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_3d_newton_tri.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;

src/ntopo.cpp

@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include "ntopo.h"
 #include "atom.h"
 #include "neighbor.h"

src/output.cpp

@@ -11,8 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "output.h"
 #include "style_dump.h"
@@ -26,7 +24,6 @@
 #include "domain.h"
 #include "thermo.h"
 #include "modify.h"
-#include "compute.h"
 #include "force.h"
 #include "dump.h"
 #include "write_restart.h"

src/pair.cpp

@@ -16,23 +16,17 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cctype>
-#include <cfloat>
-#include <climits>
+#include <cfloat>    // IWYU pragma: keep
+#include <climits>   // IWYU pragma: keep
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair.h"
 #include "atom.h"
 #include "neighbor.h"
-#include "neigh_list.h"
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "update.h"
-#include "modify.h"
 #include "compute.h"
 #include "suffix.h"
 #include "atom_masks.h"

src/pair_beck.cpp

@@ -15,9 +15,8 @@
    Contributing author: Jonathan Zimmerman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include "pair_beck.h"
 #include "atom.h"
 #include "comm.h"

src/pair_born.cpp

@@ -15,9 +15,8 @@
    Contributing Author: Sai Jayaraman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_born.h"
 #include "atom.h"

src/pair_born_coul_dsf.cpp

@@ -16,10 +16,8 @@
    References: Fennell and Gezelter, JCP 124, 234104 (2006)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_born_coul_dsf.h"
 #include "atom.h"
 #include "comm.h"

src/pair_born_coul_wolf.cpp

@@ -15,10 +15,8 @@
    Contributing author: Yongfeng Zhang (INL), yongfeng.zhang@inl.gov
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_born_coul_wolf.h"
 #include "atom.h"
 #include "comm.h"

src/pair_buck.cpp

@@ -11,9 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_buck.h"
 #include "atom.h"

src/pair_coul_debye.cpp

@@ -11,17 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_coul_debye.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

src/pair_coul_dsf.cpp

@@ -16,9 +16,8 @@
    References: Fennell and Gezelter, JCP 124, 234104 (2006)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_coul_dsf.h"
 #include "atom.h"

src/pair_coul_streitz.cpp

@@ -15,8 +15,8 @@
    Contributing author: Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "pair_coul_streitz.h"
@@ -27,8 +27,6 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "group.h"
-#include "update.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"

src/pair_coul_wolf.cpp

@@ -15,10 +15,8 @@
    Contributing author: Yongfeng Zhang (INL), yongfeng.zhang@inl.gov
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_coul_wolf.h"
 #include "atom.h"
 #include "comm.h"

src/pair_dpd.cpp

@@ -15,12 +15,10 @@
    Contributing author: Kurt Smith (U Pittsburgh)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include "pair_dpd.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "update.h"
 #include "force.h"

src/pair_dpd_tstat.cpp

@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include "pair_dpd_tstat.h"
 #include "atom.h"

src/pair_gauss.cpp

@@ -15,15 +15,13 @@
    Contributing author: Sai Jayaraman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_gauss.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"

src/pair_hybrid.cpp

@@ -12,8 +12,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include <cctype>
 #include "pair_hybrid.h"

src/pair_hybrid_overlay.cpp

@@ -11,14 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include <cstring>
 #include <cctype>
 #include "pair_hybrid_overlay.h"
 #include "atom.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_request.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

src/pair_lj96_cut.cpp

@@ -15,9 +15,8 @@
    Contributing author: Chuanfu Luo (luochuanfu@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_lj96_cut.h"
 #include "atom.h"
@@ -27,7 +26,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory.h"

src/pair_lj_cubic.cpp

@@ -16,15 +16,12 @@
    Contributing author: Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_cubic.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"

src/pair_lj_cut.cpp

@@ -15,9 +15,8 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_lj_cut.h"
 #include "atom.h"
@@ -27,7 +26,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory.h"