Merge branch 'prerelease-3.2.1'

[unres.git] / CMakeLists.txt

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 54c8f7f..ce545e5 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -7,7 +7,7 @@ project(UNRESPACK Fortran C)
 
 set(UNRES_MAJOR 3)
 set(UNRES_MINOR 2)
-set(UNRES_PATCH 1)
+set(UNRES_PATCH 2)
 set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
 
 #======================================
@@ -63,6 +63,13 @@ MACRO (CINFO_FORMAT FN VN VD)
        file(APPEND ${FN} "       write(iout,*)'${STR}'\n")
     endif(SUMA GREATER 50)
 ENDMACRO (CINFO_FORMAT)
+
+# Some MPI wrappers pass double include paths
+# This macro fixes broken by semicolon occurence in path
+MACRO (FIX_DBL_INCLUDE RESULT)
+  string(REPLACE ";" " -I" ${RESULT} "${${RESULT}}")
+ENDMACRO (FIX_DBL_INCLUDE)
+
 #======================================
 # CTest stuff
 #======================================A
@@ -86,8 +93,8 @@ SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER>  ${CMAKE_START_TEMP_F
    
 # make sure that the default is a RELEASE
 if (NOT CMAKE_BUILD_TYPE)
-  set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE)
-  set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" )
+  set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo." FORCE)
+  set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" "RelWithDebInfo")
 endif (NOT CMAKE_BUILD_TYPE)
 
 
@@ -109,7 +116,7 @@ set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURCE_DIR}/bin" CACHE PATH "Binary install di
 
 # Set force field
 if (NOT UNRES_FF)
-  set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" )
+  set(UNRES_MD_FF "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" )
   set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y")
 endif (NOT UNRES_FF)
 
@@ -136,6 +143,13 @@ find_package(MPI QUIET)
 
 if (MPI_Fortran_FOUND)
   message("MPI found")
+  FIX_DBL_INCLUDE(MPI_Fortran_INCLUDE_PATH)
+  message(MPI_Fortran_INCLUDE_PATH)
+  message(${MPI_Fortran_INCLUDE_PATH})
+  message(MPI_Fortran_LIBRARIES)
+  message(${MPI_Fortran_LIBRARIES})
+  option(UNRES_SRUN "Use srun instead of mpiexec ?" OFF )
+  option(UNRES_MPIRUN "Use mpirun instead of mpiexec ?" OFF )
 else()
   message("MPI not found - disabling MPI compile flags ")
   set ( UNRES_WITH_MPI "OFF")
@@ -176,7 +190,6 @@ if(UNRES_NA_MMCE)
       add_subdirectory(source/unres/src_MD)
       add_subdirectory(source/unres/src_MD-M)
       add_subdirectory(source/unres/src_CSA)
-      add_subdirectory(source/unres/src_CSA_DiL)
       add_subdirectory(source/cluster/wham/src)
       add_subdirectory(source/cluster/wham/src-M)
     endif (Fortran_COMPILER_NAME STREQUAL "ifort")
@@ -189,14 +202,12 @@ if(UNRES_NA_MMCE)
   add_subdirectory(source/cluster/unres/src)
   add_subdirectory(source/xdrfpdb/src)
   add_subdirectory(source/xdrfpdb/src-M)
-  add_subdirectory(source/maxlik/src_CSA)
 else()
 
   add_subdirectory(source/unres/src_MD)
   if(UNRES_WITH_MPI)
     add_subdirectory(source/unres/src_MD-M)
     add_subdirectory(source/unres/src_CSA)
-    add_subdirectory(source/unres/src_CSA_DiL)
     add_subdirectory(source/wham/src)
     add_subdirectory(source/wham/src-M)
     add_subdirectory(source/cluster/wham/src)
@@ -206,6 +217,5 @@ else()
   add_subdirectory(source/cluster/unres/src)
   add_subdirectory(source/xdrfpdb/src)
   add_subdirectory(source/xdrfpdb/src-M)
-  add_subdirectory(source/maxlik/src_CSA)
 endif(UNRES_NA_MMCE)