put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI

doc/include-file-conventions.md

@@ -97,10 +97,10 @@ statements should follow the "include what you use" principle.
 ### Order of Include Statements
 
 Include files should be included in this order:
-* lmptype.h (should only be included if `MPI_LMP_XXX` data types are used)
+* the header matching the implementation (`some_class.h` for file `some_class.cpp`)
 * mpi.h
 * system and library headers (anything that is using angular brackets; C-library headers first, then C++)
-* LAMMPS local headers (first the header matching the implementation file, the rest in mostly alphabetical order)
+* LAMMPS local headers (preferably in alphabetical order)
 
 ### Special Cases and Exceptions
 

src/angle.h

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

src/angle_deprecated.cpp

@@ -15,12 +15,13 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "angle_deprecated.h"
+#include <cstring>
 #include "angle_hybrid.h"
 #include "comm.h"
 #include "force.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -43,7 +44,7 @@ void AngleDeprecated::settings(int, char **)
   // hybrid substyles are created in AngleHybrid::settings(), so when this is
   // called, our style was just added at the end of the list of substyles
 
-  if (strncmp(my_style,"hybrid",6) == 0) {
+  if (utils::strmatch(my_style,"^hybrid")) {
     AngleHybrid *hybrid = (AngleHybrid *)force->angle;
     my_style = hybrid->keywords[hybrid->nstyles];
   }

src/angle_hybrid.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "angle_hybrid.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "angle_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "comm.h"

src/angle_zero.cpp

@@ -15,9 +15,9 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
+#include "angle_zero.h"
 #include <mpi.h>
 #include <cstring>
-#include "angle_zero.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"

src/atom.cpp

@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom.h"
 #include <mpi.h>
 #include <climits>
 #include <cstdlib>
 #include <cstring>
-#include "atom.h"
 #include "style_atom.h"
 #include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"

src/atom_map.cpp

@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom.h"
 #include <mpi.h>
 #include <cmath>
-#include "atom.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"

src/atom_vec.cpp

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

src/atom_vec_atomic.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_atomic.h"
+#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"

src/atom_vec_body.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_body.h"
 #include <cstdlib>
 #include <cstring>
 #include <string>
-#include "atom_vec_body.h"
 #include "my_pool_chunk.h"
 #include "style_body.h"
 #include "body.h"

src/atom_vec_charge.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_charge.h"
+#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"

src/atom_vec_ellipsoid.cpp

@@ -15,9 +15,9 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_ellipsoid.h"
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_ellipsoid.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "comm.h"

src/atom_vec_hybrid.cpp

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

src/atom_vec_line.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_line.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_line.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"

src/atom_vec_sphere.cpp

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

src/atom_vec_tri.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_tri.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_tri.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "comm.h"

src/balance.cpp

@@ -18,10 +18,10 @@
 
 //#define BALANCE_DEBUG 1
 
+#include "balance.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "balance.h"
 #include "atom.h"
 #include "comm.h"
 #include "rcb.h"

src/body.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "body.h"
+#include <cstring>
 
 using namespace LAMMPS_NS;
 

src/bond.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "bond.h"
+#include <mpi.h>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"

src/bond_deprecated.cpp

@@ -15,8 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "bond_deprecated.h"
+#include <cstring>
 #include "bond_hybrid.h"
 #include "comm.h"
 #include "force.h"

src/bond_hybrid.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "bond_hybrid.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "bond_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "comm.h"

src/bond_zero.cpp

@@ -15,9 +15,9 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
+#include "bond_zero.h"
 #include <mpi.h>
 #include <cstring>
-#include "bond_zero.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"

src/change_box.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "change_box.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "change_box.h"
 #include "atom.h"
 #include "modify.h"
 #include "fix.h"

src/comm.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "comm.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include "comm.h"
 #include "universe.h"
 #include "atom.h"
 #include "atom_vec.h"

src/comm_brick.cpp

@@ -15,10 +15,10 @@
    Contributing author (triclinic) : Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "comm_brick.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "comm_brick.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "pair.h"

src/comm_tiled.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "comm_tiled.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "comm_tiled.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"

src/compute.cpp

@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute.h"
 #include <cstring>
 #include <cctype>
-#include "compute.h"
 #include "domain.h"
 #include "force.h"
 #include "group.h"

src/compute_adf.cpp

@@ -15,10 +15,10 @@
    Contributing authors: Aidan P. Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_adf.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_adf.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"

src/compute_aggregate_atom.cpp

@@ -15,10 +15,10 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "compute_aggregate_atom.h"
 #include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "compute_aggregate_atom.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "update.h"

src/compute_angle.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_angle.h"
+#include <mpi.h>
 #include "angle.h"
 #include "update.h"
 #include "force.h"

src/compute_angle_local.cpp

@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_angle_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_angle_local.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"

src/compute_angmom_chunk.cpp

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

src/compute_bond.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_bond.h"
+#include <mpi.h>
 #include "bond.h"
 #include "update.h"
 #include "force.h"

src/compute_bond_local.cpp

@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_bond_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_bond_local.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"

src/compute_centro_atom.cpp

@@ -15,8 +15,8 @@
    Contributing author: Michel Perez (U Lyon) for non-fcc lattices
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_centro_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"

src/compute_chunk_atom.cpp

@@ -13,13 +13,13 @@
 
 // NOTE: allow for bin center to be variables for sphere/cylinder
 
+#include "compute_chunk_atom.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include <map>
 #include <utility>
-#include "compute_chunk_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"

src/compute_chunk_spread_atom.cpp

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

src/compute_cluster_atom.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_cluster_atom.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_cluster_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"

src/compute_cna_atom.cpp

@@ -15,10 +15,10 @@
    Contributing author: Wan Liang (Chinese Academy of Sciences)
 ------------------------------------------------------------------------- */
 
+#include "compute_cna_atom.h"
 #include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "compute_cna_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"

src/compute_com_chunk.cpp

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

src/compute_contact_atom.cpp

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

src/compute_coord_atom.cpp

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

src/compute_deprecated.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_deprecated.h"
+#include <cstring>
 #include "comm.h"
 #include "error.h"
 

src/compute_dihedral.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_dihedral.h"
+#include <mpi.h>
 #include "update.h"
 #include "force.h"
 #include "dihedral.h"

src/compute_dihedral_local.cpp

@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_dihedral_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_dihedral_local.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"

src/compute_dipole_chunk.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_dipole_chunk.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_dipole_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"

src/compute_displace_atom.cpp

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

src/compute_erotate_sphere.cpp

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

src/compute_erotate_sphere_atom.cpp

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

src/compute_fragment_atom.cpp

@@ -15,9 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "compute_fragment_atom.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_fragment_atom.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "update.h"

src/compute_global_atom.cpp

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

src/compute_group_group.cpp

@@ -16,10 +16,10 @@
      K-space terms added by Stan Moore (BYU)
 ------------------------------------------------------------------------- */
 
+#include "compute_group_group.h"
 #include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "compute_group_group.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"

src/compute_gyration.cpp

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

src/compute_gyration_chunk.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_gyration_chunk.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_gyration_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"

src/compute_heat_flux.cpp

@@ -16,9 +16,9 @@
                          Mario Pinto (Computational Research Lab, Pune, India)
 ------------------------------------------------------------------------- */
 
+#include "compute_heat_flux.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_heat_flux.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"

src/compute_hexorder_atom.cpp

@@ -15,10 +15,10 @@
    Contributing author:  Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_hexorder_atom.h"
 #include <cmath>
 #include <cstring>
 #include <complex>
-#include "compute_hexorder_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"

src/compute_improper.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_improper.h"
+#include <mpi.h>
 #include "update.h"
 #include "force.h"
 #include "improper.h"

src/compute_improper_local.cpp

@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_improper_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_improper_local.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"

src/compute_inertia_chunk.cpp

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

src/compute_ke.cpp

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

src/compute_ke_atom.cpp

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

src/compute_msd.cpp

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

src/compute_msd_chunk.cpp

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

src/compute_omega_chunk.cpp

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

src/compute_orientorder_atom.cpp

@@ -16,10 +16,10 @@
                          Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "compute_orientorder_atom.h"
 #include <cstring>
 #include <cstdlib>
 #include <cmath>
-#include "compute_orientorder_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"

src/compute_pair.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_pair.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "compute_pair.h"
 #include "update.h"
 #include "force.h"
 #include "pair.h"

src/compute_pair_local.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_pair_local.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "compute_pair_local.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"

src/compute_pe.cpp

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

src/compute_pe_atom.cpp

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

src/compute_pressure.cpp

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

src/compute_property_atom.cpp

@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_property_atom.h"
 #include <cmath>
 #include <cstring>
-#include "compute_property_atom.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec.h"

src/compute_property_chunk.cpp

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

src/compute_property_local.cpp

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

src/compute_rdf.cpp

@@ -15,10 +15,10 @@
    Contributing authors: Paul Crozier (SNL), Jeff Greathouse (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_rdf.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_rdf.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"

src/compute_reduce.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_reduce.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "compute_reduce.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"

src/compute_reduce_chunk.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_reduce_chunk.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "compute_reduce_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"

src/compute_reduce_region.cpp

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

src/compute_slice.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_slice.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include "compute_slice.h"
 #include "update.h"
 #include "modify.h"
 #include "fix.h"

src/compute_stress_atom.cpp

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

src/compute_temp.cpp

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

src/compute_temp_chunk.cpp

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

src/compute_temp_com.cpp

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

src/compute_temp_deform.cpp

@@ -15,9 +15,9 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_deform.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_deform.h"
 #include "domain.h"
 #include "atom.h"
 #include "update.h"

src/compute_temp_partial.cpp

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

src/compute_temp_profile.cpp

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

src/compute_temp_ramp.cpp

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

src/compute_temp_region.cpp

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

src/compute_temp_sphere.cpp

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

src/compute_torque_chunk.cpp

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

src/compute_vacf.cpp

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

src/compute_vcm_chunk.cpp

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

src/create_atoms.cpp

@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "create_atoms.h"
 #include <mpi.h>
 #include <cstring>
-#include "create_atoms.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"

src/create_bonds.cpp

@@ -15,9 +15,9 @@
    Contributing authors: Mike Salerno (NRL) added single methods
 ------------------------------------------------------------------------- */
 
+#include "create_bonds.h"
 #include <mpi.h>
 #include <cstring>
-#include "create_bonds.h"
 #include "atom.h"
 #include "domain.h"
 #include "force.h"

src/create_box.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "create_box.h"
+#include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"

src/delete_atoms.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "delete_atoms.h"
 #include <mpi.h>
 #include <cstring>
 #include <utility>
-#include "delete_atoms.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"

src/delete_bonds.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "delete_bonds.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include "delete_bonds.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"

src/deprecated.cpp

@@ -15,8 +15,8 @@
    Contributing authors:  Axel Kohlmeyer (Temple U),
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "deprecated.h"
+#include <cstring>
 #include "comm.h"
 #include "error.h"
 #include "input.h"

src/dihedral_deprecated.cpp

@@ -15,8 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dihedral_deprecated.h"
+#include <cstring>
 #include "dihedral_hybrid.h"
 #include "comm.h"
 #include "force.h"

src/dihedral_hybrid.cpp

@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "dihedral_hybrid.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "dihedral_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "comm.h"

src/dihedral_zero.cpp

@@ -15,8 +15,8 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dihedral_zero.h"
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "memory.h"