diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp index ff8a9869b7..2078e5277b 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -12,19 +12,21 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ -#include #include "pair_lj_charmm_coul_charmm_intel.h" + #include "atom.h" #include "comm.h" #include "force.h" -#include "group.h" #include "memory.h" #include "modify.h" #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" -#include "memory.h" #include "suffix.h" + +#include +#include + using namespace LAMMPS_NS; #define LJ_T typename IntelBuffers::vec4_t diff --git a/src/atom.cpp b/src/atom.cpp index ccd93401fb..864c7af638 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #include "atom.h" -#include "style_atom.h" +#include "style_atom.h" // IWYU pragma: keep #include "comm.h" #include "compute.h" diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 871f40084d..608c803e20 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #include "atom_vec_body.h" -#include "style_body.h" +#include "style_body.h" // IWYU pragma: keep #include "atom.h" #include "body.h" diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 5c37be4aa4..7a8c73570d 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -595,7 +595,7 @@ void AtomVecHybrid::build_styles() nallstyles = 0; #define ATOM_CLASS #define AtomStyle(key,Class) nallstyles++; -#include "style_atom.h" +#include "style_atom.h" // IWYU pragma: keep #undef AtomStyle #undef ATOM_CLASS @@ -609,7 +609,7 @@ void AtomVecHybrid::build_styles() allstyles[nallstyles] = new char[n]; \ strcpy(allstyles[nallstyles],#key); \ nallstyles++; -#include "style_atom.h" +#include "style_atom.h" // IWYU pragma: keep #undef AtomStyle #undef ATOM_CLASS } diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index b121edb5b2..7e84e9cce0 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -16,31 +16,27 @@ ------------------------------------------------------------------------- */ #include "create_atoms.h" -#include -#include + #include "atom.h" #include "atom_vec.h" -#include "molecule.h" #include "comm.h" -#include "irregular.h" -#include "modify.h" -#include "force.h" -#include "special.h" #include "domain.h" -#include "lattice.h" -#include "region.h" -#include "input.h" -#include "variable.h" -#include "random_park.h" -#include "random_mars.h" -#include "math_extra.h" -#include "math_const.h" #include "error.h" +#include "input.h" +#include "irregular.h" +#include "lattice.h" +#include "math_const.h" +#include "math_extra.h" #include "memory.h" +#include "modify.h" +#include "molecule.h" +#include "random_mars.h" +#include "random_park.h" +#include "region.h" +#include "special.h" +#include "variable.h" -#include -#include "utils.h" -#include "fmt/format.h" +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 4261d9f766..9e3eb65801 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -18,21 +18,19 @@ ------------------------------------------------------------------------- */ #include "create_bonds.h" -#include -#include -#include + #include "atom.h" -#include "domain.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "neigh_list.h" #include "comm.h" -#include "group.h" -#include "special.h" +#include "domain.h" #include "error.h" -#include "utils.h" -#include "fmt/format.h" +#include "force.h" +#include "group.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "special.h" + +#include using namespace LAMMPS_NS; diff --git a/src/domain.cpp b/src/domain.cpp index f54df1f382..984c735a20 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -16,6 +16,7 @@ ------------------------------------------------------------------------- */ #include "domain.h" +#include "style_region.h" // IWYU pragma: keep #include "atom.h" #include "atom_vec.h" @@ -31,7 +32,6 @@ #include "molecule.h" #include "output.h" #include "region.h" -#include "style_region.h" #include "thermo.h" #include "universe.h" #include "update.h" @@ -106,7 +106,8 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp) #define REGION_CLASS #define RegionStyle(key,Class) \ (*region_map)[#key] = ®ion_creator; -#include "style_region.h" +#include "style_region.h" // IWYU pragma: keep + #undef RegionStyle #undef REGION_CLASS } diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 6f824e5559..a71166ec57 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -13,18 +13,15 @@ #include "dump_local.h" -#include - -#include "modify.h" -#include "fix.h" #include "compute.h" #include "domain.h" -#include "update.h" -#include "input.h" -#include "memory.h" #include "error.h" -#include "force.h" +#include "fix.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include using namespace LAMMPS_NS; diff --git a/src/dump_movie.cpp b/src/dump_movie.cpp index a37341a15c..5f6d0b80d7 100644 --- a/src/dump_movie.cpp +++ b/src/dump_movie.cpp @@ -16,11 +16,11 @@ ------------------------------------------------------------------------- */ #include "dump_movie.h" -#include + #include "comm.h" -#include "force.h" #include "error.h" +#include using namespace LAMMPS_NS; diff --git a/src/error.cpp b/src/error.cpp index 7458f816c0..0ea218887f 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -12,16 +12,11 @@ ------------------------------------------------------------------------- */ #include "error.h" -#include -#include -#include -#include -#include "universe.h" -#include "output.h" -#include "input.h" + #include "accelerator_kokkos.h" -#include "utils.h" -#include "fmt/format.h" +#include "input.h" +#include "output.h" +#include "universe.h" #if defined(LAMMPS_EXCEPTIONS) #include "update.h" diff --git a/src/error.h b/src/error.h index 40c1559464..dedebc4148 100644 --- a/src/error.h +++ b/src/error.h @@ -15,7 +15,6 @@ #define LMP_ERROR_H #include "pointers.h" -#include #ifdef LAMMPS_EXCEPTIONS #include "exceptions.h" diff --git a/src/finish.cpp b/src/finish.cpp index 51f886b5db..7990a3c141 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -12,28 +12,26 @@ ------------------------------------------------------------------------- */ #include "finish.h" -#include -#include -#include -#include + #include "accelerator_kokkos.h" #include "atom.h" #include "atom_vec.h" -#include "molecule.h" #include "comm.h" +#include "error.h" #include "force.h" #include "kspace.h" -#include "update.h" +#include "memory.h" #include "min.h" -#include "neighbor.h" +#include "molecule.h" #include "neigh_list.h" #include "neigh_request.h" -#include "memory.h" -#include "error.h" +#include "neighbor.h" #include "timer.h" #include "universe.h" -#include "utils.h" -#include "fmt/format.h" +#include "update.h" + +#include +#include #ifdef LMP_USER_OMP #include "modify.h" diff --git a/src/fix.cpp b/src/fix.cpp index 549208a0ce..03313739a1 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -12,14 +12,15 @@ ------------------------------------------------------------------------- */ #include "fix.h" + +#include "atom.h" +#include "atom_masks.h" +#include "error.h" +#include "group.h" +#include "memory.h" + #include #include -#include "atom.h" -#include "group.h" -#include "force.h" -#include "atom_masks.h" -#include "memory.h" -#include "error.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp index 08025b8392..0983728ea9 100644 --- a/src/fix_addforce.cpp +++ b/src/fix_addforce.cpp @@ -13,20 +13,19 @@ #include "fix_addforce.h" -#include - #include "atom.h" #include "atom_masks.h" -#include "update.h" -#include "modify.h" #include "domain.h" +#include "error.h" +#include "input.h" +#include "memory.h" +#include "modify.h" #include "region.h" #include "respa.h" -#include "input.h" +#include "update.h" #include "variable.h" -#include "memory.h" -#include "error.h" -#include "force.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp index 838d2487b2..da009c55d5 100644 --- a/src/fix_ave_atom.cpp +++ b/src/fix_ave_atom.cpp @@ -13,17 +13,16 @@ #include "fix_ave_atom.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "compute.h" -#include "input.h" -#include "variable.h" -#include "memory.h" #include "error.h" -#include "force.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "variable.h" +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index 92a01932e7..031dfc26bf 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -19,19 +19,16 @@ #include "fix_ave_correlate.h" +#include "compute.h" +#include "error.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "variable.h" #include #include -#include "update.h" -#include "modify.h" -#include "compute.h" -#include "input.h" -#include "variable.h" -#include "memory.h" -#include "error.h" -#include "force.h" - - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 790fb9a1d4..3a9346498f 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -13,20 +13,17 @@ #include "fix_ave_histo.h" +#include "atom.h" +#include "compute.h" +#include "error.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "variable.h" #include #include -#include "atom.h" -#include "update.h" -#include "modify.h" -#include "compute.h" -#include "input.h" -#include "variable.h" -#include "memory.h" -#include "error.h" -#include "force.h" - - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index e83a3f60f5..9c493b9846 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -17,19 +17,16 @@ #include "fix_ave_time.h" +#include "compute.h" +#include "error.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "variable.h" #include #include -#include "update.h" -#include "force.h" -#include "modify.h" -#include "compute.h" -#include "input.h" -#include "variable.h" -#include "memory.h" -#include "error.h" - - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp index 7b8dc28cb3..00ec0d67ba 100644 --- a/src/fix_aveforce.cpp +++ b/src/fix_aveforce.cpp @@ -13,17 +13,17 @@ #include "fix_aveforce.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "domain.h" +#include "error.h" +#include "input.h" +#include "modify.h" #include "region.h" #include "respa.h" -#include "input.h" +#include "update.h" #include "variable.h" -#include "error.h" -#include "force.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp index 190a8bcd7d..92fd42f3db 100644 --- a/src/fix_controller.cpp +++ b/src/fix_controller.cpp @@ -13,14 +13,14 @@ #include "fix_controller.h" -#include -#include "force.h" -#include "update.h" -#include "modify.h" #include "compute.h" -#include "input.h" -#include "variable.h" #include "error.h" +#include "input.h" +#include "modify.h" +#include "update.h" +#include "variable.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_drag.cpp b/src/fix_drag.cpp index 25e21c5ee1..2400014569 100644 --- a/src/fix_drag.cpp +++ b/src/fix_drag.cpp @@ -13,14 +13,14 @@ #include "fix_drag.h" -#include -#include #include "atom.h" -#include "update.h" -#include "respa.h" #include "domain.h" #include "error.h" -#include "force.h" +#include "respa.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_external.cpp b/src/fix_external.cpp index 5d810ff38b..1db7e15295 100644 --- a/src/fix_external.cpp +++ b/src/fix_external.cpp @@ -12,12 +12,13 @@ ------------------------------------------------------------------------- */ #include "fix_external.h" -#include + #include "atom.h" -#include "update.h" -#include "memory.h" #include "error.h" -#include "force.h" +#include "memory.h" +#include "update.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp index 88ce2faaad..6dff937385 100644 --- a/src/fix_gravity.cpp +++ b/src/fix_gravity.cpp @@ -13,18 +13,18 @@ #include "fix_gravity.h" +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "input.h" +#include "math_const.h" +#include "modify.h" +#include "respa.h" +#include "update.h" +#include "variable.h" + #include #include -#include "atom.h" -#include "update.h" -#include "domain.h" -#include "respa.h" -#include "modify.h" -#include "input.h" -#include "variable.h" -#include "math_const.h" -#include "error.h" -#include "force.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_group.cpp b/src/fix_group.cpp index 5e2a12c988..bb51fafa12 100644 --- a/src/fix_group.cpp +++ b/src/fix_group.cpp @@ -12,20 +12,21 @@ ------------------------------------------------------------------------- */ #include "fix_group.h" -#include -#include "group.h" -#include "update.h" + #include "atom.h" -#include "force.h" #include "comm.h" #include "domain.h" -#include "region.h" -#include "modify.h" -#include "respa.h" -#include "input.h" -#include "variable.h" -#include "memory.h" #include "error.h" +#include "group.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "region.h" +#include "respa.h" +#include "update.h" +#include "variable.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index 39591cd5f1..f8222e3ece 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -13,21 +13,19 @@ #include "fix_halt.h" +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "input.h" +#include "modify.h" +#include "neighbor.h" +#include "timer.h" +#include "update.h" +#include "variable.h" + #include #include -#include "update.h" -#include "force.h" -#include "input.h" -#include "variable.h" -#include "atom.h" -#include "neighbor.h" -#include "modify.h" -#include "comm.h" -#include "timer.h" -#include "error.h" - - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp index f42e0a527b..ae58f27913 100644 --- a/src/fix_indent.cpp +++ b/src/fix_indent.cpp @@ -17,18 +17,18 @@ #include "fix_indent.h" -#include -#include #include "atom.h" -#include "input.h" -#include "variable.h" #include "domain.h" +#include "error.h" +#include "input.h" #include "lattice.h" -#include "update.h" #include "modify.h" #include "respa.h" -#include "error.h" -#include "force.h" +#include "update.h" +#include "variable.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp index 0287c8c0db..cacec13302 100644 --- a/src/fix_lineforce.cpp +++ b/src/fix_lineforce.cpp @@ -12,13 +12,14 @@ ------------------------------------------------------------------------- */ #include "fix_lineforce.h" + +#include "atom.h" +#include "error.h" +#include "respa.h" +#include "update.h" + #include #include -#include "atom.h" -#include "update.h" -#include "respa.h" -#include "error.h" -#include "force.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_momentum.cpp b/src/fix_momentum.cpp index 4af2ed3961..259099e07c 100644 --- a/src/fix_momentum.cpp +++ b/src/fix_momentum.cpp @@ -13,13 +13,13 @@ #include "fix_momentum.h" -#include -#include #include "atom.h" #include "domain.h" -#include "group.h" #include "error.h" -#include "force.h" +#include "group.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_nh_sphere.cpp b/src/fix_nh_sphere.cpp index 1ff3fc2d4d..d60798e007 100644 --- a/src/fix_nh_sphere.cpp +++ b/src/fix_nh_sphere.cpp @@ -16,15 +16,16 @@ ------------------------------------------------------------------------- */ #include "fix_nh_sphere.h" -#include -#include + #include "atom.h" -#include "atom_vec.h" +#include "domain.h" #include "error.h" #include "force.h" -#include "domain.h" -#include "math_vector.h" #include "math_extra.h" +#include "math_vector.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp index c0fea17c2b..87fba3eca3 100644 --- a/src/fix_nve_sphere.cpp +++ b/src/fix_nve_sphere.cpp @@ -12,15 +12,16 @@ ------------------------------------------------------------------------- */ #include "fix_nve_sphere.h" -#include -#include + #include "atom.h" #include "domain.h" -#include "atom_vec.h" -#include "force.h" #include "error.h" -#include "math_vector.h" +#include "force.h" #include "math_extra.h" +#include "math_vector.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp index 9434a4b348..2e3bcadd69 100644 --- a/src/fix_planeforce.cpp +++ b/src/fix_planeforce.cpp @@ -12,13 +12,14 @@ ------------------------------------------------------------------------- */ #include "fix_planeforce.h" + +#include "atom.h" +#include "error.h" +#include "respa.h" +#include "update.h" + #include #include -#include "atom.h" -#include "update.h" -#include "respa.h" -#include "error.h" -#include "force.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_print.cpp b/src/fix_print.cpp index 017ae48925..78fceea184 100644 --- a/src/fix_print.cpp +++ b/src/fix_print.cpp @@ -13,16 +13,14 @@ #include "fix_print.h" -#include -#include "update.h" -#include "input.h" -#include "modify.h" -#include "variable.h" -#include "memory.h" #include "error.h" -#include "force.h" - +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "variable.h" +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp index c1c0150177..2e10b15ffa 100644 --- a/src/fix_read_restart.cpp +++ b/src/fix_read_restart.cpp @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #include "fix_read_restart.h" + #include "atom.h" #include "memory.h" -#include "force.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp index 8997e4b805..3f9eec9ee4 100644 --- a/src/fix_recenter.cpp +++ b/src/fix_recenter.cpp @@ -16,18 +16,19 @@ ------------------------------------------------------------------------- */ #include "fix_recenter.h" -#include -#include + #include "atom.h" -#include "group.h" -#include "update.h" +#include "comm.h" #include "domain.h" +#include "error.h" +#include "group.h" #include "lattice.h" #include "modify.h" -#include "comm.h" #include "respa.h" -#include "error.h" -#include "force.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp index 459b30c1b2..b116f8ccac 100644 --- a/src/fix_respa.cpp +++ b/src/fix_respa.cpp @@ -12,11 +12,12 @@ ------------------------------------------------------------------------- */ #include "fix_respa.h" -#include + #include "atom.h" -#include "force.h" #include "memory.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp index 329edbd6ef..229890c5df 100644 --- a/src/fix_setforce.cpp +++ b/src/fix_setforce.cpp @@ -13,18 +13,18 @@ #include "fix_setforce.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "domain.h" +#include "error.h" +#include "input.h" +#include "memory.h" +#include "modify.h" #include "region.h" #include "respa.h" -#include "input.h" +#include "update.h" #include "variable.h" -#include "memory.h" -#include "error.h" -#include "force.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp index 1bd76f5c55..2d695add26 100644 --- a/src/fix_spring.cpp +++ b/src/fix_spring.cpp @@ -16,14 +16,15 @@ ------------------------------------------------------------------------- */ #include "fix_spring.h" + +#include "atom.h" +#include "error.h" +#include "group.h" +#include "respa.h" +#include "update.h" + #include #include -#include "atom.h" -#include "update.h" -#include "respa.h" -#include "force.h" -#include "group.h" -#include "error.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp index 778a6f0c43..d8de88bd63 100644 --- a/src/fix_spring_chunk.cpp +++ b/src/fix_spring_chunk.cpp @@ -12,18 +12,19 @@ ------------------------------------------------------------------------- */ #include "fix_spring_chunk.h" -#include -#include + #include "atom.h" #include "comm.h" -#include "update.h" -#include "force.h" -#include "respa.h" -#include "modify.h" #include "compute_chunk_atom.h" #include "compute_com_chunk.h" -#include "memory.h" #include "error.h" +#include "memory.h" +#include "modify.h" +#include "respa.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_spring_rg.cpp b/src/fix_spring_rg.cpp index e3ba935340..5715e7eb88 100644 --- a/src/fix_spring_rg.cpp +++ b/src/fix_spring_rg.cpp @@ -17,15 +17,16 @@ ------------------------------------------------------------------------- */ #include "fix_spring_rg.h" -#include + #include "atom.h" #include "comm.h" -#include "update.h" -#include "group.h" -#include "respa.h" #include "domain.h" #include "error.h" -#include "force.h" +#include "group.h" +#include "respa.h" +#include "update.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp index 112b675826..8e7b3eb925 100644 --- a/src/fix_spring_self.cpp +++ b/src/fix_spring_self.cpp @@ -17,14 +17,14 @@ #include "fix_spring_self.h" -#include #include "atom.h" -#include "update.h" #include "domain.h" -#include "respa.h" -#include "memory.h" #include "error.h" -#include "force.h" +#include "memory.h" +#include "respa.h" +#include "update.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_store.cpp b/src/fix_store.cpp index 8ce94fb54a..3eb2075250 100644 --- a/src/fix_store.cpp +++ b/src/fix_store.cpp @@ -12,12 +12,13 @@ ------------------------------------------------------------------------- */ #include "fix_store.h" -#include + #include "atom.h" #include "comm.h" -#include "force.h" -#include "memory.h" #include "error.h" +#include "memory.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp index e18317ba03..fd4563b7ad 100644 --- a/src/fix_store_state.cpp +++ b/src/fix_store_state.cpp @@ -13,19 +13,19 @@ #include "fix_store_state.h" -#include #include "atom.h" -#include "domain.h" -#include "update.h" -#include "group.h" -#include "modify.h" #include "compute.h" -#include "fix.h" -#include "input.h" -#include "variable.h" -#include "memory.h" +#include "domain.h" #include "error.h" -#include "force.h" +#include "fix.h" +#include "group.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "variable.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp index 8af098d66f..6bcdfe948e 100644 --- a/src/fix_vector.cpp +++ b/src/fix_vector.cpp @@ -13,15 +13,15 @@ #include "fix_vector.h" -#include -#include "update.h" -#include "force.h" -#include "modify.h" #include "compute.h" -#include "input.h" -#include "variable.h" -#include "memory.h" #include "error.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "variable.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp index 7d532d832d..08649280d8 100644 --- a/src/fix_viscous.cpp +++ b/src/fix_viscous.cpp @@ -12,12 +12,13 @@ ------------------------------------------------------------------------- */ #include "fix_viscous.h" -#include + #include "atom.h" -#include "update.h" -#include "respa.h" #include "error.h" -#include "force.h" +#include "respa.h" +#include "update.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index e2237d074d..cb822f1090 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -13,17 +13,16 @@ #include "fix_wall.h" -#include -#include "input.h" -#include "variable.h" #include "domain.h" +#include "error.h" +#include "input.h" #include "lattice.h" -#include "update.h" #include "modify.h" #include "respa.h" -#include "error.h" -#include "force.h" +#include "update.h" +#include "variable.h" +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp index 061083e55c..227ef66564 100644 --- a/src/fix_wall_reflect.cpp +++ b/src/fix_wall_reflect.cpp @@ -12,17 +12,18 @@ ------------------------------------------------------------------------- */ #include "fix_wall_reflect.h" -#include + #include "atom.h" #include "comm.h" -#include "update.h" -#include "modify.h" #include "domain.h" -#include "force.h" -#include "lattice.h" -#include "input.h" -#include "variable.h" #include "error.h" +#include "input.h" +#include "lattice.h" +#include "modify.h" +#include "update.h" +#include "variable.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index 76b2cd11fa..fc3735cfbf 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -13,16 +13,16 @@ #include "fix_wall_region.h" -#include -#include #include "atom.h" #include "domain.h" -#include "region.h" -#include "force.h" -#include "update.h" -#include "respa.h" #include "error.h" #include "math_const.h" +#include "region.h" +#include "respa.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/force.cpp b/src/force.cpp index 10b82afabe..8eef7a4224 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -12,31 +12,29 @@ ------------------------------------------------------------------------- */ #include "force.h" -#include -#include -#include -#include -#include "style_bond.h" -#include "style_angle.h" -#include "style_dihedral.h" -#include "style_improper.h" -#include "style_pair.h" -#include "style_kspace.h" +#include "style_angle.h" // IWYU pragma: keep +#include "style_bond.h" // IWYU pragma: keep +#include "style_dihedral.h" // IWYU pragma: keep +#include "style_improper.h" // IWYU pragma: keep +#include "style_kspace.h" // IWYU pragma: keep +#include "style_pair.h" // IWYU pragma: keep + +#include "angle.h" #include "atom.h" +#include "bond.h" +#include "bond_hybrid.h" #include "comm.h" +#include "dihedral.h" +#include "error.h" +#include "improper.h" +#include "kspace.h" #include "pair.h" #include "pair_hybrid.h" #include "pair_hybrid_overlay.h" -#include "bond.h" -#include "bond_hybrid.h" -#include "angle.h" -#include "dihedral.h" -#include "improper.h" -#include "kspace.h" -#include "error.h" #include "update.h" -#include "utils.h" -#include "fmt/format.h" + +#include +#include using namespace LAMMPS_NS; diff --git a/src/force.h b/src/force.h index d7824ea90e..999e9650aa 100644 --- a/src/force.h +++ b/src/force.h @@ -15,8 +15,8 @@ #define LMP_FORCE_H #include "pointers.h" + #include -#include namespace LAMMPS_NS { diff --git a/src/group.cpp b/src/group.cpp index 2377f028bd..ee96c20f47 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -12,30 +12,27 @@ ------------------------------------------------------------------------- */ #include "group.h" -#include -#include -#include -#include -#include -#include "domain.h" + #include "atom.h" -#include "force.h" #include "comm.h" -#include "region.h" -#include "modify.h" -#include "fix.h" #include "compute.h" -#include "output.h" -#include "input.h" -#include "variable.h" +#include "domain.h" #include "dump.h" +#include "error.h" +#include "fix.h" +#include "force.h" +#include "input.h" #include "math_extra.h" #include "memory.h" -#include "error.h" -#include "utils.h" -#include "fmt/format.h" +#include "modify.h" +#include "output.h" +#include "region.h" +#include "variable.h" +#include +#include #include +#include using namespace LAMMPS_NS; @@ -538,7 +535,7 @@ void Group::assign(int narg, char **arg) void Group::assign(const std::string &groupcmd) { - std::vector args = utils::split_words(groupcmd); + auto args = utils::split_words(groupcmd); char **newarg = new char*[args.size()]; int i=0; for (const auto &arg : args) { diff --git a/src/group.h b/src/group.h index b9a5c27140..39c446d119 100644 --- a/src/group.h +++ b/src/group.h @@ -15,8 +15,8 @@ #define LMP_GROUP_H #include "pointers.h" + #include -#include namespace LAMMPS_NS { diff --git a/src/image.cpp b/src/image.cpp index 56d9bc301a..755be587d8 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -16,16 +16,16 @@ ------------------------------------------------------------------------- */ #include "image.h" -#include -#include -#include -#include -#include "math_extra.h" -#include "random_mars.h" -#include "math_const.h" + #include "error.h" -#include "force.h" +#include "math_const.h" +#include "math_extra.h" #include "memory.h" +#include "random_mars.h" + +#include +#include +#include #ifdef LAMMPS_JPEG #include diff --git a/src/imbalance_group.cpp b/src/imbalance_group.cpp index 72b1028791..b7be70dd25 100644 --- a/src/imbalance_group.cpp +++ b/src/imbalance_group.cpp @@ -12,12 +12,11 @@ ------------------------------------------------------------------------- */ #include "imbalance_group.h" + #include "atom.h" +#include "error.h" #include "force.h" #include "group.h" -#include "error.h" -#include -#include "fmt/format.h" using namespace LAMMPS_NS; diff --git a/src/imbalance_neigh.cpp b/src/imbalance_neigh.cpp index 0beb62bdb4..70d5580b9c 100644 --- a/src/imbalance_neigh.cpp +++ b/src/imbalance_neigh.cpp @@ -12,15 +12,13 @@ ------------------------------------------------------------------------- */ #include "imbalance_neigh.h" -#include + #include "atom.h" #include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "neigh_list.h" #include "error.h" -#include "fmt/format.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" using namespace LAMMPS_NS; diff --git a/src/imbalance_store.cpp b/src/imbalance_store.cpp index 919d1f3f61..2661b57b25 100644 --- a/src/imbalance_store.cpp +++ b/src/imbalance_store.cpp @@ -12,10 +12,11 @@ ------------------------------------------------------------------------- */ #include "imbalance_store.h" -#include + #include "atom.h" #include "error.h" -#include "fmt/format.h" + +#include using namespace LAMMPS_NS; diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp index 99e549e90e..438728ef3e 100644 --- a/src/imbalance_time.cpp +++ b/src/imbalance_time.cpp @@ -12,12 +12,10 @@ ------------------------------------------------------------------------- */ #include "imbalance_time.h" -#include + #include "atom.h" -#include "force.h" -#include "timer.h" #include "error.h" -#include "fmt/format.h" +#include "timer.h" using namespace LAMMPS_NS; diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp index d1a76ed9f7..a2c940789e 100644 --- a/src/imbalance_var.cpp +++ b/src/imbalance_var.cpp @@ -12,15 +12,15 @@ ------------------------------------------------------------------------- */ #include "imbalance_var.h" -#include -#include + #include "atom.h" +#include "error.h" #include "group.h" #include "input.h" -#include "variable.h" #include "memory.h" -#include "error.h" -#include "fmt/format.h" +#include "variable.h" + +#include using namespace LAMMPS_NS; diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp index 11c9257ec9..3da38a890c 100644 --- a/src/improper_zero.cpp +++ b/src/improper_zero.cpp @@ -16,12 +16,12 @@ ------------------------------------------------------------------------- */ #include "improper_zero.h" -#include -#include "atom.h" -#include "force.h" -#include "memory.h" -#include "error.h" +#include "atom.h" +#include "error.h" +#include "memory.h" + +#include using namespace LAMMPS_NS; diff --git a/src/info.cpp b/src/info.cpp index fbe43442f0..79ba9f7a45 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -17,39 +17,37 @@ ------------------------------------------------------------------------- */ #include "info.h" -#include -#include -#include -#include -#include -#include -#include + #include "accelerator_kokkos.h" +#include "angle.h" #include "atom.h" +#include "bond.h" #include "comm.h" #include "compute.h" +#include "dihedral.h" #include "domain.h" #include "dump.h" +#include "error.h" #include "fix.h" #include "force.h" -#include "pair.h" -#include "pair_hybrid.h" -#include "bond.h" -#include "angle.h" -#include "dihedral.h" -#include "improper.h" #include "group.h" +#include "improper.h" #include "input.h" #include "modify.h" #include "neighbor.h" #include "output.h" +#include "pair.h" +#include "pair_hybrid.h" #include "region.h" #include "universe.h" -#include "variable.h" #include "update.h" -#include "error.h" -#include "utils.h" -#include "fmt/format.h" +#include "variable.h" + +#include +#include +#include +#include +#include #ifdef _WIN32 #define PSAPI_VERSION 1 diff --git a/src/info.h b/src/info.h index 5a379eaa78..65690ab28e 100644 --- a/src/info.h +++ b/src/info.h @@ -21,7 +21,7 @@ CommandStyle(info,Info) #define LMP_INFO_H #include "pointers.h" -#include + #include namespace LAMMPS_NS { diff --git a/src/input.cpp b/src/input.cpp index c74232648c..84abaf141f 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -12,45 +12,44 @@ ------------------------------------------------------------------------- */ #include "input.h" -#include + +#include "accelerator_kokkos.h" +#include "angle.h" +#include "atom.h" +#include "atom_vec.h" +#include "bond.h" +#include "comm.h" +#include "comm_brick.h" +#include "comm_tiled.h" +#include "compute.h" +#include "dihedral.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "force.h" +#include "group.h" +#include "improper.h" +#include "kspace.h" +#include "memory.h" +#include "min.h" +#include "modify.h" +#include "neighbor.h" +#include "output.h" +#include "pair.h" +#include "special.h" +#include "style_command.h" +#include "thermo.h" +#include "timer.h" +#include "universe.h" +#include "update.h" +#include "variable.h" + #include #include #include #include -#include #include -#include "style_command.h" -#include "universe.h" -#include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "comm_brick.h" -#include "comm_tiled.h" -#include "group.h" -#include "domain.h" -#include "output.h" -#include "thermo.h" -#include "force.h" -#include "pair.h" -#include "min.h" -#include "modify.h" -#include "compute.h" -#include "fix.h" -#include "bond.h" -#include "angle.h" -#include "dihedral.h" -#include "improper.h" -#include "kspace.h" -#include "update.h" -#include "neighbor.h" -#include "special.h" -#include "timer.h" -#include "variable.h" -#include "accelerator_kokkos.h" -#include "error.h" -#include "memory.h" -#include "utils.h" -#include "fmt/format.h" +#include #ifdef _WIN32 #include diff --git a/src/input.h b/src/input.h index 48caa13fde..b8ffb276f9 100644 --- a/src/input.h +++ b/src/input.h @@ -15,8 +15,8 @@ #define LMP_INPUT_H #include "pointers.h" + #include -#include namespace LAMMPS_NS { diff --git a/src/irregular.cpp b/src/irregular.cpp index 2213b37d55..f6de6947bd 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -12,15 +12,16 @@ ------------------------------------------------------------------------- */ #include "irregular.h" -#include -#include + #include "atom.h" #include "atom_vec.h" -#include "domain.h" #include "comm.h" -#include "modify.h" +#include "domain.h" #include "fix.h" #include "memory.h" +#include "modify.h" + +#include using namespace LAMMPS_NS; diff --git a/src/kspace.cpp b/src/kspace.cpp index 2485db67b8..e51cc54c97 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -12,21 +12,19 @@ ------------------------------------------------------------------------- */ #include "kspace.h" -#include -#include -#include -#include -#include + #include "atom.h" -#include "comm.h" -#include "force.h" -#include "pair.h" -#include "memory.h" #include "atom_masks.h" -#include "error.h" -#include "suffix.h" +#include "comm.h" #include "domain.h" -#include "fmt/format.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "pair.h" +#include "suffix.h" + +#include +#include using namespace LAMMPS_NS; diff --git a/src/kspace_deprecated.cpp b/src/kspace_deprecated.cpp index 5dc2b50e2b..16e9ff6abb 100644 --- a/src/kspace_deprecated.cpp +++ b/src/kspace_deprecated.cpp @@ -16,11 +16,10 @@ ------------------------------------------------------------------------- */ #include "kspace_deprecated.h" -#include + #include "comm.h" #include "force.h" #include "error.h" -#include "utils.h" using namespace LAMMPS_NS; diff --git a/src/lammps.cpp b/src/lammps.cpp index ded9d93167..b6c8450a4d 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -12,13 +12,7 @@ ------------------------------------------------------------------------- */ #include "lammps.h" -#include -#include -#include -#include -#include -#include -#include + #include "style_angle.h" // IWYU pragma: keep #include "style_atom.h" // IWYU pragma: keep #include "style_bond.h" // IWYU pragma: keep @@ -54,8 +48,11 @@ #include "version.h" #include "memory.h" #include "error.h" -#include "utils.h" -#include "fmt/format.h" + +#include +#include +#include +#include #include "lmpinstalledpkgs.h" #include "lmpgitversion.h"