first batch of changes suggested by using include-what-you-use tool

src/angle.cpp

@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "angle.h"
 #include "atom.h"
 #include "comm.h"

src/angle.h

@@ -15,7 +15,7 @@
 #define LMP_ANGLE_H
 
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 

src/angle_deprecated.cpp

@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
+#include <cstdio>
 #include "angle_deprecated.h"
 #include "angle_hybrid.h"
 #include "comm.h"

src/angle_hybrid.cpp

@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include <cstring>
 #include <cctype>
 #include "angle_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"

src/angle_zero.cpp

@@ -15,8 +15,7 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "angle_zero.h"
 #include "atom.h"

src/bond.h

@@ -15,7 +15,7 @@
 #define LMP_BOND_H
 
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 

src/compute.h

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

src/dihedral.h

@@ -15,7 +15,7 @@
 #define LMP_DIHEDRAL_H
 
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 

src/dump.h

@@ -16,7 +16,7 @@
 
 #include <mpi.h>
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 

src/fix.h

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

src/improper.h

@@ -15,7 +15,7 @@
 #define LMP_IMPROPER_H
 
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 

src/lmptype.h

@@ -48,10 +48,6 @@
 
 namespace LAMMPS_NS {
 
-// enum used for KOKKOS host/device flags
-
-enum ExecutionSpace{Host,Device};
-
 // reserve 2 hi bits in molecular system neigh list for special bonds flag
 // max local + ghost atoms per processor = 2^30 - 1
 

src/main.cpp

@@ -14,9 +14,6 @@
 #include <mpi.h>
 #include "lammps.h"
 #include "input.h"
-#include "error.h"
-#include <cstdio>
-#include <cstdlib>
 
 #if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
 #include <fenv.h>

src/pair.h

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

src/pointers.h

@@ -21,9 +21,10 @@
 #ifndef LMP_POINTERS_H
 #define LMP_POINTERS_H
 
-#include "lmptype.h"
+#include "lmptype.h"   // IWYU pragma: export
 #include <mpi.h>
-#include "lammps.h"
+#include <cstdio>
+#include "lammps.h"    // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
@@ -34,6 +35,10 @@ namespace LAMMPS_NS {
 #define MIN(A,B) ((A) < (B) ? (A) : (B))
 #define MAX(A,B) ((A) > (B) ? (A) : (B))
 
+// enum used for KOKKOS host/device flags
+
+enum ExecutionSpace{Host,Device};
+
 class Pointers {
  public:
   Pointers(LAMMPS *ptr) :