Fixed gmx sasa output residue numbering

[alexxy/gromacs.git] / CMakeLists.txt

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 4a2650bb7d30b93a4d78c55870ca0880d01f54a6..4f4088153535b8cb58c9400ed3bb08ffffcda0f0 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -58,15 +58,15 @@ set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
 # REGRESSIONTEST_VERSION and REGRESSIONTEST_BRANCH should always be
 # defined.
-set(PROJECT_VERSION "5.0.5-dev")
+set(PROJECT_VERSION "5.0.6-dev")
 # If this is a released tarball, "-dev" will not be present in
 # PROJECT_VERSION, and REGRESSIONTEST_VERSION specifies the version
 # number of the regressiontest tarball against which the code tarball
 # can be tested. This will be the version of the last patch release.
-set(REGRESSIONTEST_VERSION "5.0.5-dev")
+set(REGRESSIONTEST_VERSION "5.0.6-dev")
 # The MD5 checksum of the regressiontest tarball. Only used if "-dev"
 # is not present in the PROJECT_VERSION
-set(REGRESSIONTEST_MD5SUM "81e8ff1600495ce2a57706dca9d73482")
+set(REGRESSIONTEST_MD5SUM "c3258e8c3162ce851718d1649e33e565")
 # If this is not a released tarball, "-dev" will be present in
 # PROJECT_VERSION, and REGRESSIONTEST_BRANCH specifies the name of the
 # gerrit.gromacs.org branch whose HEAD can test this code, *if* this
@@ -105,6 +105,9 @@ set(API_VERSION ${NUM_VERSION})
 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
     set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
 endif()
+if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
+    message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
+endif()
 
 include(gmxBuildTypeReference)
 include(gmxBuildTypeTSAN)
@@ -265,10 +268,16 @@ gmx_option_multichoice(
     "${GMX_SUGGESTED_SIMD}"
     None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 IBM_QPX Sparc64_HPC_ACE Reference)
 
+if(GMX_TARGET_MIC)
+    set(GMX_FFT_LIBRARY_DEFAULT "mkl")
+else()
+    set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
+endif()
+
 gmx_option_multichoice(
     GMX_FFT_LIBRARY
     "FFT library"
-    "fftw3"
+    "${GMX_FFT_LIBRARY_DEFAULT}"
     fftw3 mkl "fftpack[built-in]")
 gmx_dependent_option(
     GMX_BUILD_OWN_FFTW
@@ -328,6 +337,11 @@ option(GMX_DEVELOPER_BUILD
     OFF)
 mark_as_advanced(GMX_DEVELOPER_BUILD)
 
+option(GMX_BUILD_SHARED_EXE
+    "Build exectuables as shared binaries. If not set, this disables rpath and dynamic linker flags in an attempt to build a static binary, but this may require setting up the toolchain properly and making appropriate libraries available."
+    ON)
+mark_as_advanced(GMX_BUILD_SHARED_EXE)
+
 ######################################################################
 # Detect OpenMP support
 ######################################################################
@@ -869,7 +883,13 @@ include(gmxManageSuffixes)
 # CMake supports RPATH on OS X only from 2.8.12 upwards.
 # CMAKE_SYSTEM_VERSION > 8.0 matches OS X 10.5 and above, where RPATH support
 # was added.
-if((NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") OR
+
+if(NOT GMX_BUILD_SHARED_EXE)
+    # No rpath
+    set(CMAKE_SKIP_RPATH TRUE)
+    set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
+    set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
+elseif((NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") OR
    ((CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) AND (NOT CMAKE_VERSION VERSION_LESS 2.8.12)))
     # The build folder always has bin/ and lib/; if we are also going to
     # install to lib/, then the installation RPATH works also in the build