Merge branch 'master' of git@git.gromacs.org:gromacs

[alexxy/gromacs.git] / CMakeLists.txt

diff --git a/CMakeLists.txt b/CMakeLists.txt
index e73260d731dc85ff3a587c19ee0117a31af68e1e..7238ed45c929fd06cd1a99d8db181f0a84aeb7eb 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -32,7 +32,7 @@ set(GMX_FFT_LIBRARY "fftw3"
 option(GMX_DISABLE_FFTW_MEASURE 
        "Do not optimize FFTW setups (not needed with SSE)" OFF)
 set(GMX_QMMM_PROGRAM "none" 
-    CACHE STRING "QM package choices: none,gaussian,mopac,gamess")
+    CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI)" OFF)
 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
@@ -156,6 +156,8 @@ check_function_exists(strcasecmp        HAVE_STRCASECMP)
 check_function_exists(strdup            HAVE_STRDUP)
 check_function_exists(vprintf           HAVE_VPRINTF)
 check_function_exists(memcmp            HAVE_MEMCMP)
+check_function_exists(posix_memalign    HAVE_POSIX_MEMALIGN)
+check_function_exists(memalign          HAVE_MEMALIGN)
 check_function_exists(gettimeofday      HAVE_GETTIMEOFDAY)
 check_function_exists(isnan             HAVE_ISNAN)
 check_function_exists(_isnan            HAVE__ISNAN)
@@ -450,10 +452,12 @@ elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
     set(GMX_QMMM_MOPAC 1)
 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
     set(GMX_QMMM_GAMESS 1)
+elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
+    set(GMX_QMMM_ORCA 1)
 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
     # nothing to do
 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
-    MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, None")
+    MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
 
 # Process FFT library settings - if not OpenMM build 
@@ -569,4 +573,11 @@ add_subdirectory(man)
 
 add_subdirectory(src)
 
+########################################################################
+# Tests                                                                #
+########################################################################
+
+enable_testing()
+add_test(TestBuildAll make)
 
+add_subdirectory(tests)