continuing to clean up include file lists

lib/poems/mat4x4.h

@@ -19,9 +19,7 @@
 #define MAT4X4_H
 
 #include <iostream>
-
 #include "virtualmatrix.h"
-#include "matrix.h"
 
 class Vect4;
 class Matrix;

src/KSPACE/pair_buck_coul_long.cpp

@@ -11,9 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_buck_coul_long.h"
 #include "atom.h"

src/KSPACE/pair_buck_long_coul_long.cpp

@@ -15,9 +15,8 @@
    Contributing author: Pieter J. in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "math_vector.h"
 #include "pair_buck_long_coul_long.h"
@@ -29,7 +28,6 @@
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "memory.h"
 #include "error.h"

src/MC/fix_bond_swap.cpp

@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_bond_swap.h"
 #include "atom.h"
@@ -23,7 +23,6 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "group.h"
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"

src/MC/fix_bond_swap.h

@@ -21,7 +21,6 @@ FixStyle(bond/swap,FixBondSwap)
 #define LMP_FIX_BONDSWAP_H
 
 #include "fix.h"
-#include "pair.h"
 
 namespace LAMMPS_NS {
 

src/MC/fix_gcmc.cpp

@@ -15,8 +15,8 @@
    Contributing author: Paul Crozier, Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_gcmc.h"
 #include "atom.h"
@@ -43,10 +43,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
-#include "thermo.h"
-#include "output.h"
 #include "neighbor.h"
-#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -371,7 +368,7 @@ void FixGCMC::options(int narg, char **arg)
                            ngrouptypesmax*sizeof(char *),
                            "fix_gcmc:grouptypestrings");
       }
-      grouptypes[ngrouptypes] = atoi(arg[iarg+1]);
+      grouptypes[ngrouptypes] = force->inumeric(FLERR,arg[iarg+1]);
       int n = strlen(arg[iarg+2]) + 1;
       grouptypestrings[ngrouptypes] = new char[n];
       strcpy(grouptypestrings[ngrouptypes],arg[iarg+2]);

src/PYTHON/fix_python_invoke.cpp

@@ -16,13 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include <Python.h>
-#include <cstdio>
 #include <cstring>
 #include "fix_python_invoke.h"
-#include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 #include "lmppython.h"
 #include "python_compat.h"

src/PYTHON/fix_python_move.cpp

@@ -16,15 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include <Python.h>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "fix_python_move.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "memory.h"
-#include "neigh_list.h"
 #include "lmppython.h"
 #include "error.h"
 #include "python_compat.h"

src/PYTHON/pair_python.cpp

@@ -16,12 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include <Python.h>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "pair_python.h"
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "memory.h"
 #include "update.h"

src/PYTHON/python_impl.cpp

@@ -16,8 +16,9 @@
 ------------------------------------------------------------------------- */
 
 #include <cstdlib>
+#include <cstring>
 #include <Python.h>
-#include "lmppython.h"
+#include "python_impl.h"
 #include "force.h"
 #include "input.h"
 #include "variable.h"

src/PYTHON/python_impl.h

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

src/RIGID/fix_rigid_nh.cpp

@@ -17,8 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstring>
 #include "fix_rigid_nh.h"
 #include "math_extra.h"
@@ -32,7 +32,6 @@
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "output.h"
 #include "memory.h"
 #include "error.h"
 

src/RIGID/fix_rigid_nph_small.cpp

@@ -19,7 +19,6 @@
 
 #include <cstring>
 #include "fix_rigid_nph_small.h"
-#include "domain.h"
 #include "modify.h"
 #include "error.h"
 

src/RIGID/fix_rigid_npt.cpp

@@ -19,7 +19,6 @@
 
 #include <cstring>
 #include "fix_rigid_npt.h"
-#include "domain.h"
 #include "modify.h"
 #include "error.h"
 

src/RIGID/fix_rigid_npt_small.cpp

@@ -19,7 +19,6 @@
 
 #include <cstring>
 #include "fix_rigid_npt_small.h"
-#include "domain.h"
 #include "modify.h"
 #include "error.h"
 

src/RIGID/fix_rigid_small.cpp

@@ -11,10 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
+#include <utility>
 #include "fix_rigid_small.h"
 #include "math_extra.h"
 #include "atom.h"
@@ -31,7 +32,6 @@
 #include "neighbor.h"
 #include "force.h"
 #include "input.h"
-#include "output.h"
 #include "variable.h"
 #include "random_mars.h"
 #include "math_const.h"

src/imbalance_store.cpp

@@ -14,7 +14,6 @@
 #include <cstring>
 #include "imbalance_store.h"
 #include "atom.h"
-#include "input.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

src/imbalance_time.cpp

@@ -14,7 +14,6 @@
 #include <mpi.h>
 #include "imbalance_time.h"
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "timer.h"
 #include "error.h"

src/lmppython.cpp

@@ -12,7 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include "lmppython.h"
+#if LMP_PYTHON
+#include "python_impl.h"
+#else
 #include "error.h"
+#endif
 
 using namespace LAMMPS_NS;
 

src/lmppython.h

@@ -51,11 +51,6 @@ private:
 };
 
 }
-
-#endif
-
-#if LMP_PYTHON
-#include "python_impl.h"
 #endif
 
 /* ERROR/WARNING messages:

src/math_special.cpp

@@ -1,5 +1,5 @@
 #include <cmath>
-#include <stdint.h> // <cstdint> requires C++-11
+#include <stdint.h> // IWYU pragma: keep
 #include "math_special.h"
 
 using namespace LAMMPS_NS;

src/min_linesearch.cpp

@@ -26,7 +26,6 @@
 #include "min_linesearch.h"
 #include "atom.h"
 #include "modify.h"
-#include "neighbor.h"
 #include "fix_minimize.h"
 #include "pair.h"
 #include "output.h"

src/neigh_list.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "neigh_list.h"
-#include "my_page.h"
+#include "my_page.h"    // IWYU pragma: keep
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"

src/npair_full_bin_ghost.cpp

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

src/npair_full_multi.cpp

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

src/npair_full_nsq.cpp

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

src/npair_full_nsq_ghost.cpp

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

src/npair_half_bin_atomonly_newton.cpp

@@ -12,12 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_bin_atomonly_newton.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"
 

src/npair_half_bin_newtoff.cpp

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

src/npair_half_bin_newtoff_ghost.cpp

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

src/npair_half_bin_newton.cpp

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

src/npair_half_bin_newton_tri.cpp

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

src/npair_half_multi_newtoff.cpp

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

src/npair_half_multi_newton.cpp

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

src/npair_half_multi_newton_tri.cpp

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

src/npair_half_nsq_newtoff.cpp

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

src/npair_half_nsq_newtoff_ghost.cpp

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

src/npair_half_nsq_newton.cpp

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

src/npair_half_respa_bin_newtoff.cpp

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

src/npair_half_respa_bin_newton.cpp

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

src/npair_half_respa_bin_newton_tri.cpp

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

src/npair_half_respa_nsq_newtoff.cpp

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

src/npair_half_respa_nsq_newton.cpp

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

src/npair_half_size_bin_newtoff.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_bin_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/npair_half_size_bin_newton.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_bin_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/npair_half_size_bin_newton_tri.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_bin_newton_tri.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/npair_half_size_nsq_newtoff.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_nsq_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/npair_half_size_nsq_newton.cpp

@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_nsq_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/npair_halffull_newtoff.cpp

@@ -12,12 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_halffull_newtoff.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"
 

src/npair_halffull_newton.cpp

@@ -12,12 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_halffull_newton.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"
 

src/npair_skip.cpp

@@ -12,12 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_skip.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"
 

src/pair_buck_coul_cut.cpp

@@ -15,9 +15,8 @@
    Contributing author: Eduardo Bringa (LLNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include "pair_buck_coul_cut.h"
 #include "atom.h"
 #include "comm.h"

src/pair_coul_cut.cpp

@@ -11,9 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_coul_cut.h"
 #include "atom.h"

src/pointers.h

@@ -23,6 +23,7 @@
 
 #include "lmptype.h"   // IWYU pragma: export
 #include <mpi.h>
+#include <cstddef>     // IWYU pragme: export
 #include <cstdio>      // IWYU pragma: export
 #include "lammps.h"    // IWYU pragma: export
 

src/variable.cpp

@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
@@ -34,7 +35,6 @@
 #include "thermo.h"
 #include "random_mars.h"
 #include "math_const.h"
-#include "atom_masks.h"
 #include "lmppython.h"
 #include "memory.h"
 #include "info.h"