more iwyu updates

src/AMOEBA/amoeba_charge_transfer.cpp

@@ -15,7 +15,6 @@
 #include "pair_amoeba.h"
 
 #include "atom.h"
-#include "memory.h"
 #include "neigh_list.h"
 
 #include <cmath>

src/AMOEBA/amoeba_convolution.cpp

@@ -21,7 +21,9 @@
 #include "memory.h"
 #include "neighbor.h"
 #include "remap_wrap.h"
-#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 

src/AMOEBA/amoeba_file.cpp

@@ -17,14 +17,11 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "force.h"
 #include "memory.h"
-#include "utils.h"
 #include "tokenizer.h"
 
 #include <cmath>
 #include <cstring>
-#include <cctype>
 
 using namespace LAMMPS_NS;
 

src/AMOEBA/amoeba_induce.cpp

@@ -19,16 +19,13 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fft3d_wrap.h"
 #include "fix_store_peratom.h"
 #include "math_const.h"
 #include "math_special.h"
-#include "memory.h"
 #include "my_page.h"
 #include "neigh_list.h"
 
 #include <cmath>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/AMOEBA/amoeba_multipole.cpp

@@ -18,14 +18,11 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "fft3d_wrap.h"
 #include "math_const.h"
 #include "math_special.h"
-#include "memory.h"
 #include "neigh_list.h"
 
 #include <cmath>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/AMOEBA/amoeba_polar.cpp

@@ -18,10 +18,8 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "fft3d_wrap.h"
 #include "math_const.h"
 #include "math_special.h"
-#include "memory.h"
 #include "neigh_list.h"
 
 #include <cmath>

src/AMOEBA/amoeba_repulsion.cpp

@@ -16,7 +16,6 @@
 
 #include "atom.h"
 #include "comm.h"
-#include "memory.h"
 #include "neigh_list.h"
 
 #include <cmath>

src/AMOEBA/amoeba_utils.cpp

@@ -15,7 +15,6 @@
 #include "pair_amoeba.h"
 
 #include "atom.h"
-#include "comm.h"
 #include "domain.h"
 #include "error.h"
 #include "fix_store_peratom.h"

src/AMOEBA/improper_amoeba.cpp

@@ -22,7 +22,6 @@
 #include "memory.h"
 #include "neighbor.h"
 #include "pair.h"
-#include "update.h"
 
 #include <cmath>
 

src/AMOEBA/pair_amoeba.cpp

@@ -19,25 +19,20 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fft3d_wrap.h"
 #include "fix.h"
 #include "fix_store_peratom.h"
 #include "force.h"
-#include "gridcomm.h"
 #include "group.h"
 #include "math_special.h"
 #include "memory.h"
 #include "modify.h"
 #include "my_page.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "update.h"
-#include "utils.h"
 
-#include <cstdlib>
+#include <cmath>
 #include <cstring>
-#include <cctype>
 
 using namespace LAMMPS_NS;
 

src/BPM/atom_vec_bpm_sphere.cpp

@@ -20,7 +20,6 @@
 #include "fix_adapt.h"
 #include "math_const.h"
 #include "modify.h"
-#include "utils.h"
 
 #include <cstring>
 

src/BPM/bond_bpm.cpp

@@ -25,8 +25,6 @@
 #include "modify.h"
 #include "update.h"
 
-#include <vector>
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */

src/BPM/bond_bpm.h

@@ -16,8 +16,6 @@
 
 #include "bond.h"
 
-#include <vector>
-
 namespace LAMMPS_NS {
 
 class BondBPM : public Bond {

src/BPM/compute_nbond_atom.cpp

@@ -15,12 +15,8 @@
 
 #include "atom.h"
 #include "comm.h"
-#include "error.h"
 #include "force.h"
 #include "memory.h"
-#include "update.h"
-
-#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -29,7 +25,7 @@ using namespace LAMMPS_NS;
 ComputeNBondAtom::ComputeNBondAtom(LAMMPS *_lmp, int narg, char **arg) :
     Compute(_lmp, narg, arg), nbond(nullptr)
 {
-  if (narg < 3) error->all(FLERR, "Illegal compute nbond/atom command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "compute nbond/atom", error);
 
   peratom_flag = 1;
   size_peratom_cols = 0;

src/BPM/fix_nve_bpm_sphere.cpp

@@ -14,13 +14,10 @@
 #include "fix_nve_bpm_sphere.h"
 
 #include "atom.h"
-#include "atom_vec.h"
 #include "domain.h"
 #include "error.h"
-#include "force.h"
 #include "math_extra.h"
 
-#include <cmath>
 #include <cstring>
 
 using namespace LAMMPS_NS;

src/ELECTRODE/fix_electrode_conp.cpp

@@ -20,7 +20,6 @@
 #include "atom.h"
 #include "citeme.h"
 #include "comm.h"
-#include "compute.h"
 #include "domain.h"
 #include "electrode_accel_interface.h"
 #include "electrode_math.h"
@@ -37,12 +36,15 @@
 #include "neigh_request.h"
 #include "neighbor.h"
 #include "pair.h"
-#include "pointers.h"
 #include "text_file_reader.h"
 #include "variable.h"
 
+#include <algorithm>
 #include <cassert>
-#include <numeric>
+#include <cmath>
+#include <cstring>
+#include <exception>
+#include <utility>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/ELECTRODE/fix_electrode_conp.h

@@ -29,7 +29,6 @@ FixStyle(electrode/conp, FixElectrodeConp);
 #include "electrode_accel_interface.h"
 #include "fix.h"
 
-#include <algorithm>
 #include <map>
 #include <memory>
 #include <unordered_map>

src/ELECTRODE/fix_electrode_thermo.cpp

@@ -20,7 +20,6 @@
 #include "atom.h"
 #include "error.h"
 #include "fix_electrode_conp.h"
-#include "force.h"
 #include "input.h"
 #include "random_mars.h"
 #include "update.h"

src/ELECTRODE/slab_2d.cpp

@@ -18,12 +18,10 @@
 #include "slab_2d.h"
 
 #include "atom.h"
-#include "comm.h"
 #include "domain.h"
 #include "force.h"
 #include "kspace.h"
 #include "math_const.h"
-#include "memory.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/ELECTRODE/slab_dipole.cpp

@@ -18,7 +18,6 @@
 #include "slab_dipole.h"
 
 #include "atom.h"
-#include "comm.h"
 #include "domain.h"
 #include "force.h"
 #include "kspace.h"

src/ELECTRODE/wire_dipole.cpp

@@ -19,7 +19,6 @@
 
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
 #include "force.h"
 #include "math_const.h"
 

src/EXTRA-COMPUTE/compute_basal_atom.cpp

@@ -31,7 +31,6 @@
 #include "update.h"
 
 #include <cmath>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 

src/EXTRA-COMPUTE/compute_born_matrix.cpp

@@ -33,10 +33,8 @@
 #include "modify.h"
 #include "molecule.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "pair.h"
-#include "universe.h"
 #include "update.h"
 
 #include <cmath>

src/EXTRA-COMPUTE/compute_stress_cartesian.cpp

@@ -20,7 +20,6 @@
 #include "error.h"
 #include "force.h"
 #include "memory.h"
-#include "modify.h"
 #include "neigh_list.h"
 #include "neighbor.h"
 #include "pair.h"

src/EXTRA-COMPUTE/compute_stress_cylinder.cpp

@@ -21,7 +21,6 @@
 #include "math_const.h"
 #include "math_special.h"
 #include "memory.h"
-#include "modify.h"
 #include "neigh_list.h"
 #include "neighbor.h"
 #include "pair.h"
@@ -29,7 +28,6 @@
 
 #include <cmath>
 #include <cstring>
-#include <mpi.h>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/EXTRA-COMPUTE/compute_stress_spherical.cpp

@@ -19,19 +19,15 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
-#include "lattice.h"
 #include "math_const.h"
 #include "math_special.h"
 #include "memory.h"
-#include "modify.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "pair.h"
 #include "update.h"
 
 #include <cmath>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/EXTRA-FIX/fix_ave_correlate_long.cpp

@@ -36,7 +36,6 @@
 #include "update.h"
 #include "variable.h"
 
-#include <cmath>
 #include <cstring>
 
 using namespace LAMMPS_NS;

src/EXTRA-FIX/fix_viscous_sphere.cpp

@@ -14,11 +14,9 @@
 #include "fix_viscous_sphere.h"
 
 #include "atom.h"
-#include "comm.h"
 #include "error.h"
 #include "input.h"
 #include "memory.h"
-#include "modify.h"
 #include "respa.h"
 #include "update.h"
 #include "variable.h"

src/EXTRA-MOLECULE/dihedral_nharmonic.cpp

@@ -25,7 +25,6 @@
 #include "force.h"
 #include "memory.h"
 #include "neighbor.h"
-#include "domain.h"
 
 #include <cmath>
 

src/FEP/compute_fep_ta.cpp

@@ -30,7 +30,6 @@
 #include "kspace.h"
 #include "memory.h"
 #include "modify.h"
-#include "neighbor.h"
 #include "pair.h"
 #include "timer.h"
 #include "update.h"

src/STUBS/mpi.cpp

@@ -17,10 +17,9 @@
 
 #include "../version.h"
 
-#include <cstdint>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
+#include <stdint.h>
+#include <stdio.h>
+#include <string.h>
 
 #if defined(_WIN32)
 #define WIN32_LEAN_AND_MEAN

src/create_bonds.cpp

@@ -26,7 +26,6 @@
 #include "force.h"
 #include "group.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "special.h"
 

src/fix_bond_history.h

@@ -23,6 +23,7 @@ FixStyle(BOND_HISTORY,FixBondHistory);
 #include "fix.h"
 
 #include <map>
+#include <utility>
 
 namespace LAMMPS_NS {
 

src/fix_nve.cpp

@@ -15,7 +15,6 @@
 #include "fix_nve.h"
 
 #include "atom.h"
-#include "error.h"
 #include "force.h"
 #include "respa.h"
 #include "update.h"

src/fix_update_special_bonds.cpp

@@ -19,7 +19,6 @@
 #include "force.h"
 #include "modify.h"
 #include "neigh_list.h"
-#include "neighbor.h"
 #include "pair.h"
 
 #include <utility>

src/info.cpp

@@ -63,7 +63,9 @@
 #endif
 
 #if defined(__linux__)
+#include <features.h>
 #include <malloc.h>
+#include <sys/types.h>
 #endif
 
 namespace LAMMPS_NS {

src/pair_zero.cpp

@@ -21,7 +21,6 @@
 #include "comm.h"
 #include "error.h"
 #include "memory.h"
-#include "neigh_list.h"
 #include "neighbor.h"
 
 #include <cstring>

src/platform.cpp

@@ -16,6 +16,8 @@
  * the "utils" namespace with convenience and utility functions. */
 
 #include "platform.h"
+
+#include "fmt/format.h"
 #include "text_file_reader.h"
 #include "utils.h"
 

src/read_data.cpp

@@ -41,6 +41,7 @@
 
 #include <cctype>
 #include <cstring>
+#include <unordered_map>
 #include <unordered_set>
 
 using namespace LAMMPS_NS;

src/region_ellipsoid.cpp

@@ -16,7 +16,6 @@
 #include "domain.h"
 #include "error.h"
 #include "input.h"
-#include "update.h"
 #include "variable.h"
 
 #include <cmath>

src/reset_atoms_image.cpp

@@ -25,7 +25,6 @@
 #include "variable.h"
 
 #include <cmath>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 

src/timer.cpp

@@ -18,6 +18,7 @@
 #include "fmt/chrono.h"
 
 #include <cstring>
+#include <ctime>
 
 using namespace LAMMPS_NS;