more include file cleanup suggested by IWYU

src/atom_map.cpp

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

src/atom_vec_body.cpp

@@ -13,6 +13,7 @@
 
 #include <cstdlib>
 #include <cstring>
+#include <string>
 #include "atom_vec_body.h"
 #include "my_pool_chunk.h"
 #include "style_body.h"

src/bond_hybrid.cpp

@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdio>
 #include <cstring>
 #include <cctype>
 #include "bond_hybrid.h"

src/bond_zero.cpp

@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdio>
 #include <cstring>
 #include "bond_zero.h"
 #include "atom.h"

src/comm.h

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

src/comm_tiled.cpp

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

src/compute_adf.cpp

@@ -17,18 +17,15 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "compute_adf.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "pair.h"
-#include "domain.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list.h"
-#include "group.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"

src/compute_aggregate_atom.cpp

@@ -15,6 +15,7 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
 #include "compute_aggregate_atom.h"

src/compute_angle.cpp

@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
 #include "compute_angle.h"
+#include "angle.h"
 #include "update.h"
 #include "force.h"
 #include "angle_hybrid.h"

src/compute_angmom_chunk.cpp

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

src/compute_bond.cpp

@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
 #include "compute_bond.h"
+#include "bond.h"
 #include "update.h"
 #include "force.h"
 #include "bond_hybrid.h"

src/compute_centro_atom.cpp

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

src/compute_chunk_atom.cpp

@@ -14,8 +14,11 @@
 // NOTE: allow for bin center to be variables for sphere/cylinder
 
 #include <mpi.h>
+#include <cmath>
 #include <cstring>
 #include <cstdlib>
+#include <map>
+#include <utility>
 #include "compute_chunk_atom.h"
 #include "atom.h"
 #include "update.h"
@@ -24,6 +27,7 @@
 #include "region.h"
 #include "lattice.h"
 #include "modify.h"
+#include "fix.h"
 #include "fix_store.h"
 #include "comm.h"
 #include "group.h"
@@ -33,8 +37,6 @@
 #include "memory.h"
 #include "error.h"
 
-#include <map>
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
 

src/compute_cluster_atom.cpp

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

src/compute_cna_atom.cpp

@@ -15,8 +15,8 @@
    Contributing author: Wan Liang (Chinese Academy of Sciences)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "compute_cna_atom.h"
 #include "atom.h"

src/compute_com_chunk.cpp

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

src/compute_contact_atom.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "compute_contact_atom.h"
 #include "atom.h"
 #include "update.h"
@@ -22,7 +20,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "force.h"
-#include "pair.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"

src/compute_coord_atom.cpp

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

src/compute_dihedral.cpp

@@ -12,10 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
 #include "compute_dihedral.h"
 #include "update.h"
 #include "force.h"
+#include "dihedral.h"
 #include "dihedral_hybrid.h"
 #include "error.h"
 

src/compute_dihedral_local.cpp

@@ -20,10 +20,8 @@
 #include "update.h"
 #include "domain.h"
 #include "force.h"
-#include "dihedral.h"
 #include "input.h"
 #include "variable.h"
-
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"

src/compute_dipole_chunk.cpp

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

src/compute_displace_atom.cpp

@@ -19,7 +19,6 @@
 #include "group.h"
 #include "domain.h"
 #include "modify.h"
-#include "fix.h"
 #include "fix_store.h"
 #include "input.h"
 #include "variable.h"

src/compute_erotate_sphere.cpp

@@ -14,11 +14,8 @@
 #include <mpi.h>
 #include "compute_erotate_sphere.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "update.h"
 #include "force.h"
-#include "domain.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

src/compute_fragment_atom.cpp

@@ -15,6 +15,7 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_fragment_atom.h"
 #include "atom.h"

src/compute_global_atom.cpp

@@ -16,12 +16,8 @@
 #include "compute_global_atom.h"
 #include "atom.h"
 #include "update.h"
-#include "domain.h"
 #include "modify.h"
 #include "fix.h"
-#include "force.h"
-#include "comm.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"

src/compute_group_group.cpp

@@ -33,7 +33,6 @@
 #include "comm.h"
 #include "domain.h"
 #include "math_const.h"
-#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/compute_gyration.cpp

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

src/compute_gyration_chunk.cpp

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

src/compute_heat_flux.cpp

@@ -16,14 +16,13 @@
                          Mario Pinto (Computational Research Lab, Pune, India)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include <cstring>
 #include "compute_heat_flux.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "force.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

src/compute_hexorder_atom.cpp

@@ -15,9 +15,9 @@
    Contributing author:  Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
-#include <complex>
+#include <cmath>
 #include <cstring>
-#include <cstdlib>
+#include <complex>
 #include "compute_hexorder_atom.h"
 #include "atom.h"
 #include "update.h"

src/compute_improper.cpp

@@ -12,10 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
 #include "compute_improper.h"
 #include "update.h"
 #include "force.h"
+#include "improper.h"
 #include "improper_hybrid.h"
 #include "error.h"
 

src/compute_improper_local.cpp

@@ -20,7 +20,6 @@
 #include "update.h"
 #include "domain.h"
 #include "force.h"
-#include "improper.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"

src/compute_inertia_chunk.cpp

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

src/compute_ke.cpp

@@ -16,8 +16,6 @@
 #include "atom.h"
 #include "update.h"
 #include "force.h"
-#include "domain.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

src/compute_msd.cpp

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

src/compute_msd_chunk.cpp

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

src/compute_omega_chunk.cpp

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

src/compute_pair_local.cpp

@@ -22,7 +22,6 @@
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list.h"
-#include "group.h"
 #include "memory.h"
 #include "error.h"
 

src/compute_pe_atom.cpp

@@ -24,7 +24,6 @@
 #include "improper.h"
 #include "kspace.h"
 #include "modify.h"
-#include "fix.h"
 #include "memory.h"
 #include "error.h"
 

src/compute_pressure.cpp

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

src/compute_property_chunk.cpp

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

src/compute_rdf.cpp

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

src/compute_reduce.cpp

@@ -20,8 +20,6 @@
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
-#include "force.h"
-#include "comm.h"
 #include "group.h"
 #include "input.h"
 #include "variable.h"

src/compute_reduce_region.cpp

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