From 21b2bf0253c359c9024ac6e33c0ff50a8ddeebda Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 6 Mar 2023 22:17:12 -0500
Subject: [PATCH] avoid including accelerator_kokkos.h in main.cpp

---
 cmake/Modules/Packages/KOKKOS.cmake |  3 ---
 src/KOKKOS/kokkos.cpp               |  9 +++++++++
 src/accelerator_kokkos.h            |  5 +++++
 src/main.cpp                        | 15 +++++++++------
 4 files changed, 23 insertions(+), 9 deletions(-)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index b4eb227d61..00486e73db 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -72,13 +72,11 @@ if(DOWNLOAD_KOKKOS)
   set_target_properties(LAMMPS::KOKKOSCONTAINERS PROPERTIES
     IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscontainers.a")
   target_link_libraries(lammps PRIVATE LAMMPS::KOKKOSCORE LAMMPS::KOKKOSCONTAINERS)
-  target_link_libraries(lmp PRIVATE LAMMPS::KOKKOSCORE LAMMPS::KOKKOSCONTAINERS)
   add_dependencies(LAMMPS::KOKKOSCORE kokkos_build)
   add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build)
 elseif(EXTERNAL_KOKKOS)
   find_package(Kokkos 3.7.01 REQUIRED CONFIG)
   target_link_libraries(lammps PRIVATE Kokkos::kokkos)
-  target_link_libraries(lmp PRIVATE Kokkos::kokkos)
 else()
   set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
   set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
@@ -98,7 +96,6 @@ else()
                           ${LAMMPS_LIB_KOKKOS_BIN_DIR})
   target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS})
   target_link_libraries(lammps PRIVATE kokkos)
-  target_link_libraries(lmp PRIVATE kokkos)
   if(BUILD_SHARED_LIBS_WAS_ON)
     set(BUILD_SHARED_LIBS ON)
   endif()
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 8b45c786e5..4e96e3218c 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -33,6 +33,10 @@
 #include <unistd.h>             // for getpid()
 #endif
 
+namespace LAMMPS_NS {
+  void kokkos_lmp_finalize();
+}
+
 #ifdef LMP_KOKKOS_GPU
 
 // for detecting GPU-aware MPI support:
@@ -80,6 +84,11 @@ using namespace LAMMPS_NS;
 int KokkosLMP::is_finalized = 0;
 int KokkosLMP::init_ngpus = 0;
 
+void LAMMPS_NS::kokkos_lmp_finalize()
+{
+  KokkosLMP::finalize();
+}
+
 /* ---------------------------------------------------------------------- */
 
 KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index 36a376bff8..37d86a89e3 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -61,6 +61,11 @@ class KokkosLMP {
   int neigh_count(int) { return 0; }
 };
 
+void kokkos_lmp_finalize()
+{
+  KokkosLMP::finalize();
+}
+
 class AtomKokkos : public Atom {
  public:
   tagint **k_special;
diff --git a/src/main.cpp b/src/main.cpp
index e263938e57..606f31274d 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -13,7 +13,6 @@
 
 #include "lammps.h"
 
-#include "accelerator_kokkos.h"
 #include "input.h"
 #include "lmppython.h"
 
@@ -33,6 +32,10 @@
 #include <mdi.h>
 #endif
 
+namespace LAMMPS_NS {
+extern void kokkos_lmp_finalize();
+}
+
 using namespace LAMMPS_NS;
 
 /* ----------------------------------------------------------------------
@@ -76,18 +79,18 @@ int main(int argc, char **argv)
     lammps->input->file();
     delete lammps;
   } catch (LAMMPSAbortException &ae) {
-    KokkosLMP::finalize();
+    kokkos_lmp_finalize();
     Python::finalize();
     MPI_Abort(ae.universe, 1);
   } catch (LAMMPSException &) {
-    KokkosLMP::finalize();
+    kokkos_lmp_finalize();
     Python::finalize();
     MPI_Barrier(lammps_comm);
     MPI_Finalize();
     exit(1);
   } catch (fmt::format_error &fe) {
     fprintf(stderr, "fmt::format_error: %s\n", fe.what());
-    KokkosLMP::finalize();
+    kokkos_lmp_finalize();
     Python::finalize();
     MPI_Abort(MPI_COMM_WORLD, 1);
     exit(1);
@@ -99,13 +102,13 @@ int main(int argc, char **argv)
     delete lammps;
   } catch (fmt::format_error &fe) {
     fprintf(stderr, "fmt::format_error: %s\n", fe.what());
-    KokkosLMP::finalize();
+    kokkos_lmp_finalize();
     Python::finalize();
     MPI_Abort(MPI_COMM_WORLD, 1);
     exit(1);
   }
 #endif
-  KokkosLMP::finalize();
+  kokkos_lmp_finalize();
   Python::finalize();
   MPI_Barrier(lammps_comm);
   MPI_Finalize();