more include file cleanup

src/BODY/body_nparticle.cpp

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

src/BODY/body_rounded_polygon.cpp

@@ -15,6 +15,7 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include <cstring>
 #include <cstdlib>
 #include "body_rounded_polygon.h"
 #include "my_pool_chunk.h"

src/BODY/body_rounded_polyhedron.cpp

@@ -15,6 +15,7 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include <cstring>
 #include <cstdlib>
 #include "body_rounded_polyhedron.h"
 #include "my_pool_chunk.h"

src/fix_setforce.cpp

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

src/fix_spring.cpp

@@ -16,13 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_spring.h"
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
-#include "domain.h"
 #include "force.h"
 #include "group.h"
 #include "error.h"

src/fix_spring_chunk.cpp

@@ -12,14 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_spring_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "respa.h"
-#include "domain.h"
 #include "modify.h"
 #include "compute_chunk_atom.h"
 #include "compute_com_chunk.h"

src/fix_spring_rg.cpp

@@ -16,8 +16,6 @@
                         Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_spring_rg.h"
 #include "atom.h"

src/fix_spring_self.cpp

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

src/fix_store.cpp

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

src/fix_store_force.cpp

@@ -15,7 +15,6 @@
 #include "fix_store_force.h"
 #include "atom.h"
 #include "update.h"
-#include "group.h"
 #include "respa.h"
 #include "memory.h"
 #include "error.h"

src/fix_temp_berendsen.cpp

@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_temp_berendsen.h"
 #include "atom.h"

src/fix_temp_csld.cpp

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

src/fix_temp_csvr.cpp

@@ -16,13 +16,12 @@
    Based on code by Paolo Raiteri (Curtin U) and Giovanni Bussi (SISSA)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_temp_csvr.h"
 #include "atom.h"
 #include "force.h"
-#include "memory.h"
 #include "comm.h"
 #include "input.h"
 #include "variable.h"

src/fix_temp_rescale.cpp

@@ -12,15 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_temp_rescale.h"
 #include "atom.h"
 #include "force.h"
 #include "group.h"
 #include "update.h"
-#include "domain.h"
-#include "region.h"
 #include "comm.h"
 #include "input.h"
 #include "variable.h"

src/fix_tmd.cpp

@@ -18,7 +18,6 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_tmd.h"
 #include "atom.h"

src/fix_vector.cpp

@@ -18,7 +18,6 @@
 #include "force.h"
 #include "modify.h"
 #include "compute.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"

src/fix_viscous.cpp

@@ -11,8 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_viscous.h"
 #include "atom.h"

src/fix_wall.cpp

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

src/fix_wall_harmonic.cpp

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

src/fix_wall_reflect.cpp

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

src/fix_wall_region.cpp

@@ -11,18 +11,15 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_wall_region.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "domain.h"
 #include "region.h"
 #include "force.h"
-#include "lattice.h"
 #include "update.h"
-#include "output.h"
 #include "respa.h"
 #include "error.h"
 #include "math_const.h"

src/force.cpp

@@ -21,7 +21,6 @@
 #include "style_improper.h"
 #include "style_pair.h"
 #include "style_kspace.h"
-#include "atom.h"
 #include "comm.h"
 #include "pair.h"
 #include "pair_hybrid.h"
@@ -32,8 +31,6 @@
 #include "dihedral.h"
 #include "improper.h"
 #include "kspace.h"
-#include "group.h"
-#include "memory.h"
 #include "error.h"
 #include "utils.h"
 

src/group.cpp

@@ -13,9 +13,8 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstring>
-#include <cstdlib>
+#include <utility>
 #include "group.h"
 #include "domain.h"
 #include "atom.h"

src/hashlittle.cpp

@@ -2,7 +2,6 @@
 // from lookup3.c, by Bob Jenkins, May 2006, Public Domain
 // bob_jenkins@burtleburtle.net
 
-#include <cmath>
 #include <cstddef>
 #include <stdint.h>
 

src/image.cpp

@@ -18,7 +18,6 @@
 #include <mpi.h>
 #include <cmath>
 #include <cctype>
-#include <cstdlib>
 #include <cstring>
 #include "image.h"
 #include "math_extra.h"
@@ -29,7 +28,7 @@
 #include "memory.h"
 
 #ifdef LAMMPS_JPEG
-#include "jpeglib.h"
+#include <jpeglib.h>
 #endif
 
 #ifdef LAMMPS_PNG

src/imbalance.h

@@ -14,7 +14,7 @@
 #ifndef LMP_IMBALANCE_H
 #define LMP_IMBALANCE_H
 
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 

src/imbalance_var.cpp

@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "imbalance_var.h"
 #include "atom.h"
@@ -20,9 +21,6 @@
 #include "memory.h"
 #include "error.h"
 
-// DEBUG
-#include "update.h"
-
 using namespace LAMMPS_NS;
 
 /* -------------------------------------------------------------------- */

src/improper.cpp

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

src/improper_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 "improper_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"

src/improper_zero.cpp

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

src/info.cpp

@@ -16,7 +16,13 @@
                           Richard Berger (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cmath>
 #include <cstring>
+#include <cctype>
+#include <ctime>
+#include <map>
+#include <string>
 #include "info.h"
 #include "accelerator_kokkos.h"
 #include "atom.h"
@@ -44,18 +50,12 @@
 #include "error.h"
 #include "utils.h"
 
-#include <ctime>
-#include <map>
-#include <string>
-#include <algorithm>
-
 #ifdef _WIN32
 #define PSAPI_VERSION 1
 #include <windows.h>
 #include <stdint.h> // <cstdint> requires C++-11
 #include <psapi.h>
 #else
-#include <sys/time.h>
 #include <sys/resource.h>
 #include <sys/utsname.h>
 #endif

src/input.cpp

@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <errno.h>
@@ -52,10 +51,6 @@
 #include "memory.h"
 #include "utils.h"
 
-#ifdef _OPENMP
-#include <omp.h>
-#endif
-
 #ifdef _WIN32
 #include <direct.h>
 #endif

src/integrate.cpp

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

src/irregular.cpp

@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
 #include <cstring>
 #include "irregular.h"
 #include "atom.h"

src/irregular.h

@@ -14,6 +14,7 @@
 #ifndef LMP_IRREGULAR_H
 #define LMP_IRREGULAR_H
 
+#include <mpi.h>
 #include "pointers.h"
 
 namespace LAMMPS_NS {

src/kspace.cpp

@@ -11,6 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "kspace.h"

src/kspace.h

@@ -14,6 +14,7 @@
 #ifndef LMP_KSPACE_H
 #define LMP_KSPACE_H
 
+#include <mpi.h>
 #include "pointers.h"
 
 #ifdef FFT_SINGLE

src/lammps.cpp

@@ -48,7 +48,6 @@
 #include "output.h"
 #include "citeme.h"
 #include "accelerator_kokkos.h"
-#include "accelerator_omp.h"
 #include "timer.h"
 #include "lmppython.h"
 #include "version.h"

src/library.cpp

@@ -15,13 +15,11 @@
 // customize by adding new LAMMPS-specific functions
 
 #include <mpi.h>
+#include <cctype>
 #include <cstring>
 #include <cstdlib>
 #include "library.h"
-#include "lmptype.h"
-#include "lammps.h"
 #include "universe.h"
-#include "input.h"
 #include "atom_vec.h"
 #include "atom.h"
 #include "domain.h"

src/library.h

@@ -17,7 +17,9 @@
 */
 
 #include <mpi.h>
+#ifdef LAMMPS_BIGBIG
 #include <inttypes.h>  /* for int64_t */
+#endif
 
 /* ifdefs allow this file to be included in a C program */
 

src/math_extra.h

@@ -19,9 +19,6 @@
 #define LMP_MATH_EXTRA_H
 
 #include <cmath>
-#include <cstdio>
-#include <cstring>
-#include "error.h"
 
 namespace MathExtra {
 

src/memory.cpp

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

src/memory.h

@@ -14,7 +14,6 @@
 #ifndef LMP_MEMORY_H
 #define LMP_MEMORY_H
 
-#include "lmptype.h"
 #include "pointers.h"
 
 namespace LAMMPS_NS {

src/min.cpp

@@ -19,8 +19,8 @@
             JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "min.h"
 #include "atom.h"

src/min_cg.cpp

@@ -13,9 +13,7 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstring>
 #include "min_cg.h"
-#include "atom.h"
 #include "update.h"
 #include "output.h"
 #include "timer.h"

src/min_fire.cpp

@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include "min_fire.h"
 #include "universe.h"
@@ -19,7 +20,6 @@
 #include "update.h"
 #include "output.h"
 #include "timer.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 

src/min_hftn.cpp

@@ -17,6 +17,7 @@
             "Parallel Unconstrained Min", Plantenga, SAND98-8201
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include "atom.h"

src/min_linesearch.cpp

@@ -21,19 +21,16 @@
             JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include "min_linesearch.h"
 #include "atom.h"
-#include "update.h"
-#include "neighbor.h"
-#include "domain.h"
 #include "modify.h"
+#include "neighbor.h"
 #include "fix_minimize.h"
 #include "pair.h"
 #include "output.h"
 #include "thermo.h"
-#include "timer.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 

src/min_quickmin.cpp

@@ -20,7 +20,6 @@
 #include "update.h"
 #include "output.h"
 #include "timer.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 

src/min_sd.cpp

@@ -12,9 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <mpi.h>
 #include "min_sd.h"
-#include "atom.h"
 #include "update.h"
 #include "output.h"
 #include "timer.h"

src/minimize.cpp

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

src/modify.cpp

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

src/molecule.cpp

@@ -11,7 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
+#include <cctype>
+#include <cmath>
 #include <cstring>
 #include "molecule.h"
 #include "atom.h"
@@ -21,12 +23,10 @@
 #include "comm.h"
 #include "domain.h"
 #include "math_extra.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define MAXLINE 256
 #define EPSILON 1.0e-7

src/nbin.cpp

@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <cmath>
 #include "nbin.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "domain.h"
-#include "update.h"
 #include "memory.h"
 #include "error.h"
 

src/neigh_list.cpp

@@ -12,15 +12,13 @@
 ------------------------------------------------------------------------- */
 
 #include "neigh_list.h"
+#include "my_page.h"
 #include "atom.h"
 #include "comm.h"
-#include "update.h"
-#include "pair.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "my_page.h"
 #include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 

src/neigh_list.h

@@ -15,7 +15,6 @@
 #define LMP_NEIGH_LIST_H
 
 #include "pointers.h"
-#include "my_page.h"
 
 namespace LAMMPS_NS {
 

src/neighbor.cpp

@@ -17,7 +17,6 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "neighbor.h"
 #include "neigh_list.h"
@@ -48,8 +47,6 @@
 #include "error.h"
 #include "utils.h"
 
-#include <map>
-
 using namespace LAMMPS_NS;
 using namespace NeighConst;
 

src/neighbor.h

@@ -15,7 +15,6 @@
 #define LMP_NEIGHBOR_H
 
 #include "pointers.h"
-#include <map>
 
 namespace LAMMPS_NS {
 

src/npair_copy.cpp

@@ -12,14 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_copy.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"
 
 using namespace LAMMPS_NS;
 

src/npair_full_bin.cpp

@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_full_bin.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/npair_full_bin_atomonly.cpp

@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_full_bin_atomonly.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 

src/procmap.cpp

@@ -15,6 +15,7 @@
    Contributing author (NUMA option) : Mike Brown (ORNL)
 ------------------------------------------------------------------------- */
 
+#include <cstring>
 #include "procmap.h"
 #include "universe.h"
 #include "comm.h"