some more second pass cleanup

src/KIM/kim_init.h

@@ -66,7 +66,6 @@ CommandStyle(kim_init,KimInit)
 #define LMP_KIM_INIT_H
 
 #include "pointers.h"
-#include <string>
 
 // Forward declaration.
 typedef struct KIM_Model KIM_Model;

src/KIM/kim_interactions.h

@@ -66,7 +66,6 @@ CommandStyle(kim_interactions,KimInteractions)
 #define LMP_KIM_INTERACTIONS_H
 
 #include "pointers.h"
-#include <string>
 
 namespace LAMMPS_NS {
 

src/KIM/kim_param.h

@@ -65,7 +65,6 @@ CommandStyle(kim_param, KimParam)
 #define LMP_KIM_PARAM_H
 
 #include "pointers.h"
-#include <string>
 
 namespace LAMMPS_NS
 {

src/KIM/kim_query.h

@@ -64,7 +64,6 @@ CommandStyle(kim_query,KimQuery)
 #define LMP_KIM_QUERY_H
 
 #include "pointers.h"
-#include <string>
 
 namespace LAMMPS_NS {
 

src/KOKKOS/min_linesearch_kokkos.cpp

@@ -18,13 +18,12 @@
 #include "min_linesearch_kokkos.h"
 
 #include "atom_kokkos.h"
-#include "modify.h"
-#include "fix_minimize_kokkos.h"
-#include "pair.h"
-#include "output.h"
-#include "thermo.h"
-#include "error.h"
 #include "atom_masks.h"
+#include "error.h"
+#include "fix_minimize_kokkos.h"
+#include "output.h"
+#include "pair.h"
+#include "thermo.h"
 
 #include <cmath>
 

src/KSPACE/pppm_dipole.cpp

@@ -16,26 +16,23 @@
 ------------------------------------------------------------------------- */
 
 #include "pppm_dipole.h"
-#include <mpi.h>
+
-#include <cstring>
-#include <string>
-#include <cmath>
 #include "atom.h"
 #include "comm.h"
-#include "gridcomm.h"
-#include "force.h"
-#include "pair.h"
 #include "domain.h"
-#include "fft3d_wrap.h"
-#include "remap_wrap.h"
-#include "memory.h"
 #include "error.h"
-#include "update.h"
+#include "fft3d_wrap.h"
-#include "utils.h"
+#include "force.h"
-#include "fmt/format.h"
+#include "gridcomm.h"
-
 #include "math_const.h"
 #include "math_special.h"
+#include "memory.h"
+#include "pair.h"
+#include "remap_wrap.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/MANYBODY/pair_polymorphic.cpp

@@ -18,20 +18,19 @@
 
 #include "pair_polymorphic.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
-#include "neighbor.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "force.h"
+#include "neighbor.h"
-#include "comm.h"
-#include "memory.h"
-#include "error.h"
-
-#include "tokenizer.h"
 #include "potential_file_reader.h"
+#include "tokenizer.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 

src/MANYBODY/pair_polymorphic.h

@@ -22,7 +22,6 @@ PairStyle(polymorphic,PairPolymorphic)
 
 #include "pair.h"
 #include <cmath>
-#include <cstring>
 
 namespace LAMMPS_NS {
 

src/MC/fix_widom.cpp

@@ -20,7 +20,6 @@
 #include "angle.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "atom_vec_hybrid.h"
 #include "bond.h"
 #include "comm.h"
 #include "compute.h"

src/MC/fix_widom.h

@@ -20,7 +20,6 @@ FixStyle(widom,FixWidom)
 #ifndef LMP_FIX_WIDOM_H
 #define LMP_FIX_WIDOM_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {

src/MLIAP/mliap_data.cpp

@@ -19,8 +19,6 @@
 #include "mliap_model.h"
 #include "neigh_list.h"
 
-#include <cstring>
-
 using namespace LAMMPS_NS;
 
 MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in,

src/USER-MISC/fix_accelerate_cos.cpp

@@ -23,6 +23,8 @@
 #include "force.h"
 #include "math_const.h"
 
+#include <cmath>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 

src/USER-MISC/fix_propel_self.cpp

@@ -27,6 +27,7 @@
 #include "math_extra.h"
 
 #include <cctype>
+#include <cmath>
 #include <cstring>
 
 using namespace LAMMPS_NS;

src/USER-MISC/fix_wall_reflect_stochastic.h

@@ -20,7 +20,6 @@ FixStyle(wall/reflect/stochastic,FixWallReflectStochastic)
 #ifndef LMP_FIX_WALL_REFLECT_STOCHASTIC_H
 #define LMP_FIX_WALL_REFLECT_STOCHASTIC_H
 
-#include "random_mars.h"
 #include "fix_wall_reflect.h"
 
 namespace LAMMPS_NS {

src/USER-MISC/pair_local_density.cpp

@@ -28,7 +28,6 @@
 #include "neigh_list.h"
 #include "neighbor.h"
 
-#include <cmath>
 #include <cstring>
 
 using namespace LAMMPS_NS;

src/potential_file_reader.h

@@ -18,7 +18,7 @@
 #ifndef LMP_POTENTIAL_FILE_READER_H
 #define LMP_POTENTIAL_FILE_READER_H
 
-#include "pointers.h"
+#include "pointers.h"           // IWYU pragma: export
 #include "tokenizer.h"
 
 namespace LAMMPS_NS

src/text_file_reader.h

@@ -18,11 +18,10 @@
 #ifndef LMP_TEXT_FILE_READER_H
 #define LMP_TEXT_FILE_READER_H
 
-#include <cstdio>
-#include <exception>
-
 #include "tokenizer.h"
 
+#include <cstdio>
+
 namespace LAMMPS_NS
 {
   class TextFileReader {

src/tokenizer.cpp

@@ -17,11 +17,11 @@
 
 #include "tokenizer.h"
 #include "utils.h"
+#include "fmt/format.h"
+
 #include <exception>
 #include <utility>
 
-#include "fmt/format.h"
-
 using namespace LAMMPS_NS;
 
 TokenizerException::TokenizerException(const std::string & msg, const std::string & token){