continue cleaning up include file lists

src/RIGID/fix_shake.cpp

@@ -13,11 +13,9 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
+#include <cctype>
 #include <cstring>
-#include <cstdio>
 #include "fix_shake.h"
-#include "fix_rattle.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"

src/dihedral_hybrid.cpp

@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include <cstring>
 #include <cctype>
 #include "dihedral_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"

src/dihedral_zero.cpp

@@ -15,13 +15,10 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "dihedral_zero.h"
 #include "atom.h"
 #include "force.h"
-#include "comm.h"
 #include "memory.h"
 #include "error.h"
 

src/displace_atoms.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
+#include <cmath>
 #include <cstring>
 #include "displace_atoms.h"
 #include "atom.h"

src/domain.cpp

@@ -16,9 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
 #include <cstring>
-#include <cstdio>
 #include <cmath>
 #include "domain.h"
 #include "style_region.h"
@@ -37,13 +35,11 @@
 #include "output.h"
 #include "thermo.h"
 #include "universe.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define BIG   1.0e20
 #define SMALL 1.0e-4

src/domain.h

@@ -15,9 +15,9 @@
 #define LMP_DOMAIN_H
 
 #include <cmath>
-#include "pointers.h"
 #include <map>
 #include <string>
+#include "pointers.h"
 
 namespace LAMMPS_NS {
 

src/dump.cpp

@@ -12,9 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
 #include <cstring>
-#include <cstdio>
 #include "dump.h"
 #include "atom.h"
 #include "irregular.h"

src/dump_atom.cpp

@@ -16,7 +16,6 @@
 #include "domain.h"
 #include "atom.h"
 #include "update.h"
-#include "group.h"
 #include "memory.h"
 #include "error.h"
 

src/dump_cfg.cpp

@@ -16,18 +16,10 @@
         Memory efficiency improved by Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "dump_cfg.h"
 #include "atom.h"
 #include "domain.h"
-#include "comm.h"
-#include "modify.h"
-#include "compute.h"
-#include "input.h"
-#include "fix.h"
-#include "variable.h"
 #include "memory.h"
 #include "error.h"
 

src/dump_custom.cpp

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

src/dump_dcd.cpp

@@ -17,8 +17,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <inttypes.h> // <cinttypes> requires C++-11
-#include <cstdio>
 #include <ctime>
 #include <cstring>
 #include "dump_dcd.h"

src/dump_image.cpp

@@ -11,20 +11,20 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cctype>
-#include <cstdlib>
 #include <cstring>
 #include "dump_image.h"
 #include "image.h"
 #include "atom.h"
+#include "atom_vec.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
 #include "atom_vec_body.h"
 #include "body.h"
 #include "molecule.h"
 #include "domain.h"
-#include "group.h"
 #include "force.h"
 #include "comm.h"
 #include "modify.h"

src/dump_local.cpp

@@ -15,7 +15,6 @@
 #include <cstring>
 #include <cstdlib>
 #include "dump_local.h"
-#include "atom.h"
 #include "modify.h"
 #include "fix.h"
 #include "compute.h"

src/dump_movie.cpp

@@ -15,13 +15,10 @@
    Contributing author:  Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "dump_movie.h"
 #include "comm.h"
 #include "force.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

src/dump_xyz.cpp

@@ -14,7 +14,6 @@
 #include <cstring>
 #include "dump_xyz.h"
 #include "atom.h"
-#include "group.h"
 #include "error.h"
 #include "memory.h"
 #include "update.h"

src/error.cpp

@@ -16,7 +16,6 @@
 #include <cstring>
 #include "error.h"
 #include "universe.h"
-#include "update.h"
 #include "output.h"
 #include "input.h"
 

src/finish.cpp

@@ -15,12 +15,10 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include <cstdio>
 #include "finish.h"
 #include "timer.h"
 #include "universe.h"
 #include "accelerator_kokkos.h"
-#include "accelerator_omp.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
@@ -32,10 +30,8 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "output.h"
 #include "memory.h"
 #include "error.h"
-#include "utils.h"
 
 #ifdef LMP_USER_OMP
 #include "modify.h"

src/fix.cpp

@@ -17,7 +17,6 @@
 #include "atom.h"
 #include "group.h"
 #include "force.h"
-#include "comm.h"
 #include "atom_masks.h"
 #include "memory.h"
 #include "error.h"

src/fix_adapt.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_adapt.h"
 #include "atom.h"
 #include "bond.h"

src/fix_addforce.cpp

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

src/fix_ave_atom.cpp

@@ -15,7 +15,6 @@
 #include <cstring>
 #include "fix_ave_atom.h"
 #include "atom.h"
-#include "domain.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"

src/fix_ave_chunk.cpp

@@ -11,6 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>

src/fix_ave_correlate.cpp

@@ -17,6 +17,8 @@
      Reese Jones (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>

src/fix_ave_histo.cpp

@@ -11,6 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
@@ -19,7 +21,6 @@
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"

src/fix_ave_histo_weight.cpp

@@ -14,21 +14,19 @@
 /* ----------------------------------------------------------------------
    Contributing author: Shawn Coleman (ARL)
 ------------------------------------------------------------------------- */
-
-#include <cstdlib>
-#include <cstring>
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <unistd.h>
+#include "fix.h"
 #include "fix_ave_histo_weight.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;

src/fix_ave_time.cpp

@@ -15,6 +15,8 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>

src/fix_aveforce.cpp

@@ -13,7 +13,6 @@
 
 #include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include "fix_aveforce.h"
 #include "atom.h"
 #include "update.h"

src/fix_balance.cpp

@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include "fix_balance.h"
 #include "balance.h"
 #include "update.h"
@@ -26,7 +25,6 @@
 #include "modify.h"
 #include "fix_store.h"
 #include "rcb.h"
-#include "timer.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

src/fix_box_relax.cpp

@@ -17,7 +17,6 @@
 
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_box_relax.h"
 #include "atom.h"
 #include "domain.h"

src/fix_deform.cpp

@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_deform.h"
 #include "atom.h"

src/fix_drag.cpp

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

src/fix_dt_reset.cpp

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

src/fix_external.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
 #include <cstring>
-#include <cstdlib>
 #include "fix_external.h"
 #include "atom.h"
 #include "update.h"

src/fix_gravity.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 "fix_gravity.h"
 #include "atom.h"

src/fix_halt.cpp

@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_halt.h"
 #include "update.h"
 #include "force.h"
-#include "update.h"
 #include "input.h"
 #include "variable.h"
 #include "atom.h"

src/fix_heat.cpp

@@ -15,8 +15,8 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_heat.h"
 #include "atom.h"

src/fix_indent.cpp

@@ -15,9 +15,9 @@
    Contributing author: Ravi Agrawal (Northwestern U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_indent.h"
 #include "atom.h"
 #include "input.h"
@@ -26,7 +26,6 @@
 #include "lattice.h"
 #include "update.h"
 #include "modify.h"
-#include "output.h"
 #include "respa.h"
 #include "error.h"
 #include "force.h"

src/fix_langevin.cpp

@@ -19,7 +19,6 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_langevin.h"
 #include "math_extra.h"
 #include "atom.h"
@@ -28,8 +27,6 @@
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
-#include "domain.h"
-#include "region.h"
 #include "respa.h"
 #include "comm.h"
 #include "input.h"

src/fix_lineforce.cpp

@@ -13,7 +13,6 @@
 
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_lineforce.h"
 #include "atom.h"
 #include "update.h"

src/fix_minimize.cpp

@@ -11,12 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "fix_minimize.h"
 #include "atom.h"
 #include "domain.h"
 #include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;

src/fix_momentum.cpp

@@ -11,7 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
+#include <cmath>
 #include <cstring>
 #include "fix_momentum.h"
 #include "atom.h"

src/fix_move.cpp

@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_move.h"
 #include "atom.h"
-#include "group.h"
 #include "update.h"
 #include "modify.h"
 #include "force.h"

src/fix_neigh_history.cpp

@@ -13,16 +13,14 @@
 
 #include <mpi.h>
 #include <cstring>
-#include <cstdio>
 #include "fix_neigh_history.h"
+#include "my_page.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "force.h"
 #include "pair.h"
-#include "update.h"
-#include "modify.h"
 #include "memory.h"
 #include "error.h"
 

src/fix_neigh_history.h

@@ -21,7 +21,6 @@ FixStyle(NEIGH_HISTORY,FixNeighHistory)
 #define LMP_FIX_NEIGH_HISTORY_H
 
 #include "fix.h"
-#include "my_page.h"
 
 namespace LAMMPS_NS {
 

src/fix_nh.cpp

@@ -16,10 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_nh.h"
-#include "math_extra.h"
 #include "atom.h"
 #include "force.h"
 #include "group.h"

src/fix_nh_sphere.cpp

@@ -16,10 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
+#include <cstring>
 #include "fix_nh_sphere.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "group.h"
 #include "error.h"
 #include "force.h"
 #include "domain.h"

src/fix_nve.cpp

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

src/fix_nve_limit.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 "fix_nve_limit.h"
 #include "atom.h"

src/fix_nve_noforce.cpp

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

src/fix_nve_sphere.cpp

@@ -12,14 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <cstdio>
 #include <cstring>
 #include "fix_nve_sphere.h"
 #include "atom.h"
 #include "domain.h"
 #include "atom_vec.h"
-#include "update.h"
-#include "respa.h"
 #include "force.h"
 #include "error.h"
 #include "math_vector.h"

src/fix_nvt_sllod.cpp

@@ -15,7 +15,6 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstring>
 #include "fix_nvt_sllod.h"
 #include "math_extra.h"

src/fix_planeforce.cpp

@@ -13,7 +13,6 @@
 
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_planeforce.h"
 #include "atom.h"
 #include "update.h"

src/fix_press_berendsen.cpp

@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_press_berendsen.h"
 #include "atom.h"
@@ -23,7 +22,6 @@
 #include "compute.h"
 #include "kspace.h"
 #include "update.h"
-#include "respa.h"
 #include "domain.h"
 #include "error.h"
 

src/fix_print.cpp

@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "fix_print.h"
 #include "update.h"

src/fix_property_atom.cpp

@@ -19,8 +19,6 @@
 #include "memory.h"
 #include "error.h"
 
-#include "update.h"
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 

src/fix_read_restart.cpp

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

src/fix_recenter.cpp

@@ -15,7 +15,7 @@
    Contributing author: Naveen Michaud-Agrawal (Johns Hopkins U)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <cmath>
 #include <cstring>
 #include "fix_recenter.h"
 #include "atom.h"

src/fix_respa.cpp

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

src/fix_restrain.cpp

@@ -16,9 +16,9 @@
      support for bond and angle restraints by Andres Jaramillo-Botero (Caltech)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_restrain.h"
 #include "atom.h"
 #include "force.h"
@@ -26,7 +26,6 @@
 #include "domain.h"
 #include "comm.h"
 #include "respa.h"
-#include "input.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"