mirror of https://github.com/QMCPACK/qmcpack.git
874 lines
33 KiB
CMake
874 lines
33 KiB
CMake
######################################################################
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# CMake version and policies
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######################################################################
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CMAKE_MINIMUM_REQUIRED(VERSION 3.6.0)
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cmake_policy(SET CMP0003 NEW)
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IF(NOT $ENV{CRAYPE_VERSION} MATCHES ".")
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cmake_policy(SET CMP0056 NEW)
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# This policy insures that the CMAKE_EXE_LINKER_FLAGS of the calling project
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# are used in try_compile test cmake projects.
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# CHECK_CXX_SOURCE_COMPILES and others depend on try_compile
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endif(NOT $ENV{CRAYPE_VERSION} MATCHES ".")
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IF(CMAKE_GENERATOR MATCHES "Ninja")
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cmake_policy(SET CMP0058 NEW)
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ENDIF(CMAKE_GENERATOR MATCHES "Ninja")
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# CMake find_package will use <PackageName>_ROOT CMake variable
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# and environment variable in search path.
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# various Find<Package>.cmake modules may not follow this policy
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IF(${CMAKE_VERSION} VERSION_GREATER_EQUAL "3.12.0")
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cmake_policy(SET CMP0074 NEW)
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ENDIF(${CMAKE_VERSION} VERSION_GREATER_EQUAL "3.12.0")
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######################################################################
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# QMCPACK
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######################################################################
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PROJECT(qmcpack)
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SET(QMCPACK_VERSION_MAJOR 3)
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SET(QMCPACK_VERSION_MINOR 8)
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SET(QMCPACK_VERSION_PATCH 9)
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SET(QMCPACK_VERSION "${QMCPACK_VERSION_MAJOR}.${QMCPACK_VERSION_MINOR}.${QMCPACK_VERSION_PATCH}")
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IF (COMPILING_ON_BGQ)
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# YL: Put this after PROJECT(qmcpack) because COMPILING_ON_BGQ is defined
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# in BGQ toolchain file which is loaded by PROJECT().
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# The following issue probably affect all static linking machines.
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# MD: On BG/Q, the HDF libraries variable includes some supporting shared libraries
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# such as libm.so. With the old behavior of CMP0060, these were converted
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# to -lm for the linker, which then correctly selects the static version.
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# With the new behavior of CMP0060, the form of the libraries are left alone
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# on the link line (eg. /usr/lib64/libm.so), and this causes a linker error
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# because shared libraries are not allowed with static linking.
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cmake_policy(SET CMP0060 OLD)
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ENDIF()
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######################################################################
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# Verify QE executables present if QE_BIN specified
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######################################################################
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IF ( DEFINED QE_BIN )
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INCLUDE(CMake/run_qe.cmake)
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VERIFY_QE_PRESENT( ${QE_BIN} )
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ENDIF()
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######################################################################
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# Verify PYSCF package is present
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######################################################################
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IF ( DEFINED PYSCF_BIN )
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INCLUDE(CMake/python.cmake)
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TEST_PYTHON_MODULE(pyscf HAVE_PYSCF)
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IF (NOT HAVE_PYSCF)
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MESSAGE( FATAL_ERROR "PYSCF_BIN was specified but could not import pyscf." )
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ENDIF()
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ENDIF()
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######################################################################
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# CTest
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######################################################################
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INCLUDE( "${qmcpack_SOURCE_DIR}/CMake/macros.cmake" )
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SET( DROP_METHOD "http" )
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SET( DROP_SITE "cdash.qmcpack.org" )
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SET( DROP_LOCATION "/CDash/submit.php?project=QMCPACK" )
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SET( TRIGGER_SITE "" )
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SET( DROP_SITE_CDASH TRUE )
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# Increase timeout per test over the default of 1500 seconds (25 minutes)
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SET( DART_TESTING_TIMEOUT 3600 CACHE STRING "Maximum time for one test")
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ENABLE_TESTING()
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INCLUDE( CTest )
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SET( QMC_SYMLINK_TEST_FILES TRUE CACHE BOOL "Use symbolic links for test files to save space. Set to false to copy files instead.")
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IF (QMC_SYMLINK_TEST_FILES)
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SET(SYMLINK_MSG "Using symbolic links for large test files may cause test failures if the build is installed on a separate filesystem from the source. For example, Titan at OLCF.")
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ELSE()
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SET(SYMLINK_MSG "Copying large test files uses more disk space than using symbolic links.")
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ENDIF()
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MESSAGE(STATUS "QMC_SYMLINK_TEST_FILES = ${QMC_SYMLINK_TEST_FILES}. ${SYMLINK_MSG}")
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######################################################################
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# Build level
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######################################################################
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SET(QMC_BUILD_SANDBOX_ONLY OFF CACHE BOOL "Build only applications in Sandbox directory")
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IF ( NOT CMAKE_BUILD_TYPE AND NOT CMAKE_TOOLCHAIN_FILE)
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SET( CMAKE_BUILD_TYPE Release )
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ENDIF()
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STRING( TOUPPER "${CMAKE_BUILD_TYPE}" CMAKE_BUILD_TYPE )
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MESSAGE( STATUS "CMAKE_BUILD_TYPE is ${CMAKE_BUILD_TYPE}")
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######################################################################
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#define the paths for library and executable for out-of-soruce compilation
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######################################################################
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SET (LIBRARY_OUTPUT_PATH ${qmcpack_BINARY_DIR}/lib CACHE PATH "Single output directory for building all libraries.")
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SET (EXECUTABLE_OUTPUT_PATH ${qmcpack_BINARY_DIR}/bin CACHE PATH "Single output directory for building all executables.")
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######################################################################
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# build include and library paths required for the projects
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# For XYZ library, set an environment as
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# export XYZ_HOME='root-of-the-library'
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# XYZ_HOME/include
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# XYZ_HOME/lib
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# IF XYZ library is found, XYZ_FOUND is set to true
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#
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# find_package is used with cmake 2.8 and higher
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######################################################################
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#if(APPLE)
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# set(QMC_INCLUDE_PATHS ${QMC_INCLUDE_PATHS} /sw/include)
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# set(QMC_LIBRARY_PATHS ${QMC_LIBRARY_PATHS} /sw/lib)
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#endif(APPLE)
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######################################################################
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# Set the compiler-time parameters
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# OHMMS_DIM = dimension of the problem
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# OHMMS_INDEXTYPE = type of index
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# OHMMS_PRECISION = base precision, float, double etc
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# OHMMS_PRECISION_FULL = full precision, double etc
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# QMC_COMPLEX = true if using complex wavefunctions
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# QMC_MPI = enable MPI
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# QMC_OMP = enable OMP
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######################################################################
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SET(OHMMS_DIM 3 CACHE STRING "Select physical dimension")
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SET(OHMMS_INDEXTYPE int)
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MESSAGE(STATUS "defining the float point precision")
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SET(OHMMS_PRECISION_FULL double)
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IF(QMC_CUDA)
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SET(QMC_MIXED_PRECISION 1 CACHE BOOL "Enable/disable mixed precision")
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SET(OHMMS_PRECISION double)
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SET(CUDA_PRECISION_FULL double)
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IF(QMC_MIXED_PRECISION)
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SET(CUDA_PRECISION float)
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ELSE(QMC_MIXED_PRECISION)
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SET(CUDA_PRECISION double)
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ENDIF(QMC_MIXED_PRECISION)
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MESSAGE(" Base precision = ${OHMMS_PRECISION}")
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MESSAGE(" Full precision = ${OHMMS_PRECISION_FULL}")
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MESSAGE(" CUDA base precision = ${CUDA_PRECISION}")
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MESSAGE(" CUDA full precision = ${CUDA_PRECISION_FULL}")
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ELSE(QMC_CUDA)
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SET(QMC_MIXED_PRECISION 0 CACHE BOOL "Enable/disable mixed precision")
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IF(QMC_MIXED_PRECISION)
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SET(OHMMS_PRECISION float)
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SET(MIXED_PRECISION 1)
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ELSE(QMC_MIXED_PRECISION)
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SET(OHMMS_PRECISION double)
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ENDIF(QMC_MIXED_PRECISION)
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MESSAGE(" Base precision = ${OHMMS_PRECISION}")
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MESSAGE(" Full precision = ${OHMMS_PRECISION_FULL}")
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ENDIF(QMC_CUDA)
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# Code coverage
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SET(GCOV_SUPPORTED FALSE)
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SET(ENABLE_GCOV FALSE CACHE BOOL "Enable code coverage")
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######################################################################
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# enable MPI and OPNEMP if possible
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######################################################################
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SET(QMC_MPI 1 CACHE BOOL "Enable/disable MPI")
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SET(QMC_OMP 1 CACHE BOOL "Enable/disable OpenMP")
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SET(QMC_COMPLEX 0 CACHE BOOL "Build for complex binary")
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SET(PRINT_DEBUG 0 CACHE BOOL "Enable/disable debug printing")
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SET(QMC_CUDA 0 CACHE BOOL "Build with GPU support through CUDA")
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SET(ENABLE_CUDA 0 CACHE BOOL "Build with the second generation of GPU support through CUDA (production quality for AFQMC, experimental for real space)")
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SET(ENABLE_SOA 1 CACHE BOOL "Enable/disable SoA optimization")
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SET(ENABLE_OFFLOAD 0 CACHE BOOL "Enable OpenMP offload")
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IF(ENABLE_CUDA AND QMC_CUDA)
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MESSAGE(FATAL_ERROR "ENABLE_CUDA=1 and QMC_CUDA=1 can not be set together!")
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ENDIF(ENABLE_CUDA AND QMC_CUDA)
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SET(QMC_VERBOSE_CONFIGURATION 0 CACHE BOOL "Give details why specific tests are/are not added")
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######################################################################
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# set debug printout
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# DEBUG_PSIBUFFER_ON keep track buffer's locator
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######################################################################
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SET(DEBUG_PSIBUFFER_ON 0 CACHE BOOL "Build with GPU support through CUDA")
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######################################################################
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# Standard test
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######################################################################
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SET(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}/CMake" ${CMAKE_MODULE_PATH})
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######################################################################
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# add macros to compile einspline if necessary
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######################################################################
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INCLUDE(${CMAKE_ROOT}/Modules/CheckFunctionExists.cmake)
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INCLUDE(${CMAKE_ROOT}/Modules/CheckIncludeFile.cmake)
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INCLUDE(${CMAKE_ROOT}/Modules/CheckTypeSize.cmake)
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INCLUDE(${CMAKE_ROOT}/Modules/CheckCXXSourceCompiles.cmake)
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CHECK_FUNCTION_EXISTS(sincos HAVE_SINCOS)
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CHECK_FUNCTION_EXISTS(posix_memalign HAVE_POSIX_MEMALIGN)
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CHECK_INCLUDE_FILE(dlfcn.h HAVE_DLFCN_H)
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CHECK_INCLUDE_FILE(inttypes.h HAVE_INTTYPES_H)
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CHECK_INCLUDE_FILE(memory.h HAVE_MEMORY_H)
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CHECK_INCLUDE_FILE(sys/stat.h HAVE_SYS_STAT_H)
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CHECK_INCLUDE_FILE(sys/time.h HAVE_SYS_TIME_H)
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CHECK_INCLUDE_FILE(sys/types.h HAVE_SYS_TYPES_H)
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CHECK_INCLUDE_FILE(unistd.h HAVE_UNISTD_H)
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######################################################################
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# Build options
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# QMC_BUILD_STATIC build static/dynamic libraries
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# BUILD_QMCTOOLS build utility programs
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# MPIP_PROFILE profile mpi performance
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######################################################################
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SET(BUILD_UNIT_TESTS 1 CACHE BOOL "Build unit tests")
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SET(BUILD_LMYENGINE_INTERFACE 1 CACHE BOOL "Build LMY engine")
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IF (QMC_CUDA AND BUILD_LMYENGINE_INTERFACE)
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MESSAGE(STATUS "LMY engine is not compatible with CUDA build! Disabling LMY engine")
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SET(BUILD_LMYENGINE_INTERFACE 0)
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ENDIF()
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IF(MIXED_PRECISION AND BUILD_LMYENGINE_INTERFACE)
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MESSAGE(STATUS "LMY engine is not compatible with CPU mixed precision build! Disabling LMY engine")
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SET(BUILD_LMYENGINE_INTERFACE 0)
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ENDIF()
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SET(BUILD_AFQMC 0 CACHE BOOL "Build with AFQMC")
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# AFQMC requires MPI.
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If (BUILD_AFQMC AND NOT QMC_MPI)
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MESSAGE(FATAL_ERROR "AFQMC requires building with MPI (QMC_MPI=1). Set BUILD_AFQMC=0 or configure MPI.")
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ENDIF()
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If (BUILD_AFQMC AND ENABLE_CUDA AND NOT QMC_COMPLEX)
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MESSAGE(FATAL_ERROR "AFQMC only works on GPUs if QMC_COMPLEX=1.")
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ENDIF()
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SET(BUILD_FCIQMC 0 CACHE BOOL "Build with FCIQMC")
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#SET(BUILD_QMCTOOLS 1 CACHE BOOL "Build tools for QMCPACK")
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#SET(MPIP_PROFILE 0 CACHE BOOL "Build with mpip for mpi profile")
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#SET(BUILD_QMCTOOLS 1)
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#SET(MPIP_PROFILE 0)
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SET(QMC_BUILD_STATIC 0 CACHE BOOL "Link to static libraries")
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SET(ENABLE_TIMERS 0 CACHE BOOL "Enable internal timers")
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######################################################################
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# Install options
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# INSTALL_NEXUS install Nexus alongside QMCPACK
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######################################################################
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SET(INSTALL_NEXUS 1 CACHE BOOL "Install Nexus alongside QMCPACK")
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######################################################################
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#list of options to determine libraries. First, try to use libraries available
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#FindXYZ.cmake will set the values if successful
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######################################################################
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SET(ENABLE_PHDF5 1 CACHE BOOL "Enable phdf5 for output")
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SET(HAVE_LIBXML2 1)
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SET(HAVE_LIBFFTW 0)
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SET(HAVE_LIBXMLPP 0)
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SET(HAVE_LIBHDF5 0)
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SET(HAVE_LIBSPRNG 0)
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SET(HAVE_LIBBLITZ 0)
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SET(HAVE_LIBGSL 0)
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SET(MAC_VECLIB 0)
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######################################################
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# Directory where customize cmake files reside
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######################################################
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SET (PROJECT_CMAKE ${qmcpack_SOURCE_DIR}/CMake)
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SET(QMCPACK_UNIT_TEST_DIR ${qmcpack_BINARY_DIR}/tests/bin)
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######################################################
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# Git information (see src/CMakeLists.txt for the
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# command to get repository information)
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######################################################
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FIND_PACKAGE(Git)
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IF (GIT_FOUND AND EXISTS "${PROJECT_SOURCE_DIR}/.git")
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SET(IS_GIT_PROJECT 1)
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ENDIF()
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######################################################
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#COMPILER choose one of the cmake files to customize the compiler options
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#If nothing is chosen, default settings by cmake will be used.
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#If the automatic detection does not work, comment out everything
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#upto COMPILER MANUAL SELECTION and use one of the customized cmake file.
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######################################################
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INCLUDE(${CMAKE_ROOT}/Modules/CheckCCompilerFlag.cmake)
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INCLUDE(${CMAKE_ROOT}/Modules/CheckCXXCompilerFlag.cmake)
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######################################################
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# DO NOT MODIFY BELOW
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# If you like to customize your build, create a toolchain as instructed
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######################################################
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######################################################
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# now set the compiler flags and the macros in src/config.h
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######################################################
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IF(CMAKE_TOOLCHAIN_FILE)
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MESSAGE(STATUS "Using ${CMAKE_TOOLCHAIN_FILE} toolchain ")
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ELSE(CMAKE_TOOLCHAIN_FILE)
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MESSAGE(STATUS "Trying to figure out .....")
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SET(ENABLE_OPENMP 0)
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SET(HAVE_MPI 0)
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SET(INTEL_COMPILER 0)
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SET(HAVE_MKL 0)
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SET(HAVE_MKL_VML 0)
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SET(HAVE_ACML 0)
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######################################################
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# Try to identify CPU identity
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######################################################
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SET(CPU_IDENTITY "generic")
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#INCLUDE(${PROJECT_CMAKE}/CheckProcessorID.cmake)
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#------------------------
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# On Cray's machine
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#------------------------
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IF($ENV{CRAYPE_VERSION} MATCHES ".")
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MESSAGE(STATUS "Running on a Cray machine.")
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SET(CMAKE_SKIP_RPATH TRUE)
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# Flags for ctest
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SET(USE_EXT_MPI_FOR_SERIAL_TESTS 1)
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FIND_PROGRAM(MPIEXEC aprun)
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IF(NOT MPIEXEC)
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# For slurm use srun
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FIND_PROGRAM(MPIEXEC srun)
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ENDIF(NOT MPIEXEC)
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SET(MPIEXEC_NUMPROC_FLAG "-n")
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IF(QMC_CUDA)
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IF(QMC_BUILD_STATIC)
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MESSAGE(FATAL_ERROR "Static linking is not supported with CUDA build. Set QMC_BUILD_STATIC=0 (default)!")
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ENDIF(QMC_BUILD_STATIC)
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MESSAGE(STATUS "Building GPU code. Linking dynamically.")
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ELSE(QMC_CUDA)
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IF(QMC_BUILD_STATIC)
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MESSAGE(STATUS "Building CPU code. Linking statically.")
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SET(BUILD_SHARED_LIBS off)
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SET(CMAKE_FIND_LIBRARY_SUFFIXES .a)
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FOREACH(type SHARED_LIBRARY SHARED_MODULE EXE)
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SET(CMAKE_${type}_LINK_STATIC_C_FLAGS "-Wl,-Bstatic")
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SET(CMAKE_${type}_LINK_DYNAMIC_C_FLAGS "-static")
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SET(CMAKE_${type}_LINK_STATIC_CXX_FLAGS "-Wl,-Bstatic")
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SET(CMAKE_${type}_LINK_DYNAMIC_CXX_FLAGS "-static")
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ENDFOREACH(type)
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ELSE(QMC_BUILD_STATIC)
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MESSAGE(STATUS "Building CPU code. Linking dynamically.")
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ENDIF(QMC_BUILD_STATIC)
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ENDIF(QMC_CUDA)
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ENDIF($ENV{CRAYPE_VERSION} MATCHES ".")
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#--------------------------------
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# C++ 14 is the minimum standard
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#--------------------------------
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set(CMAKE_CXX_STANDARD 14)
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set(CMAKE_CXX_STANDARD_REQUIRED ON)
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set(CMAKE_CXX_EXTENSIONS OFF)
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#------------------------------------
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# Identify the compiler -- This serves only to deal with case where only C or CXX is set, refactor?
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#------------------------------------
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IF ( CMAKE_C_COMPILER_WORKS OR CMAKE_C_COMPILER_WORKS )
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IF( (CMAKE_CXX_COMPILER_ID MATCHES "GNU") OR ( CMAKE_C_COMPILER_ID MATCHES "GNU") )
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SET( COMPILER GNU )
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ELSEIF( (CMAKE_CXX_COMPILER_ID MATCHES "XL") OR ( CMAKE_C_COMPILER_ID MATCHES "XL") )
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SET( COMPILER IBM )
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ELSEIF( (CMAKE_CXX_COMPILER_ID MATCHES "Intel") OR (CMAKE_C_COMPILER_ID MATCHES "Intel") )
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SET( COMPILER Intel )
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ELSEIF( (CMAKE_CXX_COMPILER_ID MATCHES "PGI") OR (CMAKE_C_COMPILER_ID MATCHES "PGI") )
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SET( COMPILER PGI )
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ELSEIF( (CMAKE_CXX_COMPILER_ID MATCHES "Cray") OR (CMAKE_C_COMPILER_ID MATCHES "Cray") )
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SET( COMPILER Cray )
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ELSEIF( (CMAKE_CXX_COMPILER_ID MATCHES "Clang") OR (CMAKE_C_COMPILER_ID MATCHES "Clang") )
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SET( COMPILER Clang )
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ELSE()
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SET(USING_DEFAULT TRUE)
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MESSAGE("${CMAKE_C_COMPILER_ID}")
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MESSAGE(WARNING "Unknown C/C++ compiler, default flags will be used")
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ENDIF()
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ELSE()
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MESSAGE(WARNING "No compiler identified")
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ENDIF()
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MESSAGE(STATUS "Compiler: ${COMPILER}")
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#------------------------------------
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# Include compiler-specific cmake file
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#------------------------------------
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IF( ${COMPILER} MATCHES "IBM" )
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INCLUDE(${PROJECT_CMAKE}/IBMCompilers.cmake)
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ELSEIF( ${COMPILER} MATCHES "Intel" )
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INCLUDE(${PROJECT_CMAKE}/IntelCompilers.cmake)
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ELSEIF( ${COMPILER} MATCHES "GNU" )
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INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
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ELSEIF( ${COMPILER} MATCHES "Clang" )
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INCLUDE(${PROJECT_CMAKE}/ClangCompilers.cmake)
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ELSEIF( ${COMPILER} MATCHES "PGI" )
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INCLUDE(${PROJECT_CMAKE}/PGICompilers.cmake)
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ELSE()
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MESSAGE(WARNING "No default file for compiler (${COMPILER})")
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ENDIF()
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#--------------------------------------------------------------------------
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# Check that a C++ compiler is compatiable with the underlying libstdc++
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#--------------------------------------------------------------------------
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include(CMake/Testlibstdc++.cmake)
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#---------------------------------------------------
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# Check that a C++ 14 standard library is configured
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#---------------------------------------------------
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include(CMake/TestCxx14Library.cmake)
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#-------------------------------------------------------------------
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# check MPI installation
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#-------------------------------------------------------------------
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IF(QMC_MPI)
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## mpi compilers
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GET_FILENAME_COMPONENT(BASE_CXX_COMPILER_NAME ${CMAKE_CXX_COMPILER} NAME)
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if(${BASE_CXX_COMPILER_NAME} MATCHES "^mp")
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SET(HAVE_MPI 1)
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SET(MPI_FOUND TRUE)
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elseif($ENV{CRAYPE_VERSION} MATCHES ".")
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SET(HAVE_MPI 1)
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SET(MPI_FOUND TRUE)
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else()
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include(FindMPI)
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|
IF(MPI_FOUND)
|
|
MESSAGE(STATUS "Found mpi.h and libraries. Check for working mpi compiler ")
|
|
INCLUDE_DIRECTORIES(${MPI_CXX_INCLUDE_PATH})
|
|
FILE(WRITE ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/testmpi.cxx
|
|
"#include <mpi.h>"
|
|
"int main(int argc, char** argv){MPI_Init(&argc,&argv); MPI_Finalize();return 0;}\n")
|
|
#TRY_COMPILE(MPI_WORKS ${CMAKE_BINARY_DIR}
|
|
#${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/testmpi.cxx
|
|
#OUTPUT_VARIABLE OUTPUT)
|
|
set(MPI_WORKS 1)
|
|
SET(MPI_WARNING_LIST
|
|
"Building MPI version without using MPI compiler wrappers.\n"
|
|
"This may not build qmcpack correctly. To ensure the correct version, specify the compiler wrappers to cmake.\n"
|
|
"For example: cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpic++\n"
|
|
"To build without MPI, pass '-DQMC_MPI=0' to cmake")
|
|
MESSAGE(WARNING ${MPI_WARNING_LIST})
|
|
|
|
IF(MPI_WORKS)
|
|
MESSAGE(STATUS "MPI is enabled")
|
|
SET(HAVE_MPI 1)
|
|
LINK_LIBRARIES(${MPI_CXX_LIBRARIES})
|
|
ELSE(MPI_WORKS)
|
|
MESSAGE(STATUS "MPI is disabled")
|
|
SET(HAVE_MPI 0)
|
|
SET(MPI_LIBRARY "")
|
|
ENDIF(MPI_WORKS)
|
|
ELSE(MPI_FOUND)
|
|
MESSAGE(STATUS "MPI not found")
|
|
SET(MPI_LIBRARY "")
|
|
ENDIF(MPI_FOUND)
|
|
ENDIF()
|
|
ENDIF(QMC_MPI)
|
|
|
|
#-------------------------------------------------------------------
|
|
# check lapack/blas
|
|
#-------------------------------------------------------------------
|
|
# Quick search for MKL (this will need to be improved).
|
|
# This reproduces the old intel -mkl behavior or
|
|
# if ENABLE_MKL is set to 1 supports other compilers
|
|
IF (INTEL_COMPILER)
|
|
SET(ENABLE_MKL TRUE CACHE BOOL "ENABLE MKL for Intel compilers")
|
|
ELSE (INTEL_COMPILER)
|
|
SET(ENABLE_MKL FALSE CACHE BOOL "ENABLE MKL for non-intel compilers (Experimental)")
|
|
ENDIF (INTEL_COMPILER)
|
|
IF (ENABLE_MKL)
|
|
INCLUDE(CMake/FindMKL.cmake)
|
|
ENDIF(ENABLE_MKL)
|
|
IF ( HAVE_MKL )
|
|
# We found MKL, add the link library
|
|
SET(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${MKL_FLAGS}")
|
|
SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${MKL_FLAGS}")
|
|
SET(LAPACK_FOUND 1)
|
|
SET(LAPACK_LIBRARIES "${MKL_LIBRARIES}")
|
|
SET(LAPACK_LINKER_FLAGS "${MKL_LINKER_FLAGS}")
|
|
ELSEIF ( $ENV{CRAYPE_VERSION} MATCHES "." )
|
|
# Cray specific environment variable indicates we are on a cray. Assume libsci will be linked
|
|
# preferable to attempt a compile/link
|
|
SET(LAPACK_FOUND 1)
|
|
MESSAGE(STATUS "Assuming Cray libsci or other BLAS/LAPACK will be linked by compiler wrappers")
|
|
ELSE()
|
|
# Search for Blas/Lapack
|
|
find_package(LAPACK)
|
|
# When cmake finds and sets up the MKL libraries with a non-Intel compiler, set the flag
|
|
# This should be tidied up when FindMKL.cmake supports non-Intel compilers.
|
|
IF("${LAPACK_LIBRARIES}" MATCHES "mkl")
|
|
MESSAGE(STATUS "MKL found via LAPACK/BLAS")
|
|
SET( MKL_FOUND 1 )
|
|
SET( HAVE_MKL 1 )
|
|
ENDIF()
|
|
ENDIF()
|
|
IF(LAPACK_FOUND)
|
|
MESSAGE(STATUS "LAPACK libraries: ${LAPACK_LIBRARIES}")
|
|
MESSAGE(STATUS "LAPACK linker flags: ${LAPACK_LINKER_FLAGS}")
|
|
SET(LAPACK_LIBRARY ${LAPACK_LIBRARIES} ${LAPACK_LINKER_FLAGS})
|
|
ELSE()
|
|
MESSAGE(FATAL_ERROR "Could not find required libraries LAPACK &/or BLAS")
|
|
ENDIF()
|
|
|
|
INCLUDE(CMake/FindVectorMath.cmake)
|
|
|
|
ENDIF(CMAKE_TOOLCHAIN_FILE)
|
|
|
|
IF (ENABLE_GCOV)
|
|
IF (NOT GCOV_SUPPORTED)
|
|
MESSAGE(FATAL_ERROR "ENABLE_GCOV was specified but compiler does not support GCC coverage flag")
|
|
ENDIF()
|
|
ENDIF(ENABLE_GCOV)
|
|
|
|
# AFQMC requires MKL sparse for good performance (roughly a factor of 2x)
|
|
IF (BUILD_AFQMC AND NOT MKL_FOUND)
|
|
MESSAGE(WARNING "AFQMC - MKL not found, using simple sparse matrix routines. Link with MKL sparse libraries for better performance.")
|
|
ENDIF()
|
|
|
|
IF (BUILD_AFQMC AND NOT APPLE)
|
|
LINK_LIBRARIES("rt")
|
|
ENDIF()
|
|
|
|
# setup ctest variables
|
|
IF ( HAVE_MPI )
|
|
SET( USE_MPI 1 )
|
|
IF ( NOT MPIEXEC )
|
|
SET( MPIEXEC "mpirun" )
|
|
ENDIF()
|
|
|
|
IF ( NOT DEFINED MPIEXEC_NUMPROC_FLAG )
|
|
SET( MPIEXEC_NUMPROC_FLAG "-np" )
|
|
ENDIF()
|
|
|
|
IF ( NOT TEST_MAX_PROCS )
|
|
SET( TEST_MAX_PROCS 100 )
|
|
ENDIF()
|
|
|
|
MESSAGE(STATUS "MPI runner is ${MPIEXEC}")
|
|
ENDIF(HAVE_MPI)
|
|
|
|
INCLUDE(${CMAKE_ROOT}/Modules/FindThreads.cmake)
|
|
|
|
####################################################################
|
|
#First check the required libraries. Abort if these are not found.
|
|
#Changed the fall-back versions to use similar conventions to 2.8.0 and higher
|
|
####################################################################
|
|
# use customized cmake file for boost so that we can deal with multiple
|
|
# installataions
|
|
# list of libraries to be linked with the main applications using I/O
|
|
|
|
SET(QMC_UTIL_LIBS ${LAPACK_LIBRARY} ${BLAS_LIBRARY})
|
|
|
|
SET( FFTW_FOUND 0 )
|
|
IF ( HAVE_MKL )
|
|
IF ( HAVE_MKL_FFTW3 )
|
|
SET( FFTW_FOUND 1 )
|
|
ENDIF()
|
|
ENDIF()
|
|
IF ( NOT FFTW_FOUND )
|
|
find_package(FFTW)
|
|
ENDIF()
|
|
IF(FFTW_FOUND)
|
|
SET(HAVE_LIBFFTW 1)
|
|
INCLUDE_DIRECTORIES(${FFTW_INCLUDE_DIR})
|
|
SET(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} ${FFTW_LIBRARIES})
|
|
MESSAGE(STATUS "Found FFTW")
|
|
ELSE(FFTW_FOUND)
|
|
# MESSAGE(STATUS "Disabling FFTW")
|
|
MESSAGE(FATAL_ERROR "Could not find required library FFTW. Verify FFTW_HOME")
|
|
ENDIF(FFTW_FOUND)
|
|
|
|
SET(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} ${FORTRAN_LIBRARIES})
|
|
|
|
find_package(ZLIB)
|
|
find_package(LibXml2)
|
|
|
|
IF(LIBXML2_FOUND)
|
|
INCLUDE_DIRECTORIES(${LIBXML2_INCLUDE_DIR})
|
|
SET(HAVE_LIBXML2 1)
|
|
SET(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} ${LIBXML2_LIBRARIES})
|
|
ELSE()
|
|
MESSAGE(FATAL_ERROR "Could not find required library Libxml2")
|
|
ENDIF(LIBXML2_FOUND)
|
|
|
|
set(HDF5_USE_STATIC_LIBRARIES off)
|
|
if(QMC_BUILD_STATIC)
|
|
set(HDF5_USE_STATIC_LIBRARIES on)
|
|
endif()
|
|
|
|
SET(HDF5_PREFER_PARALLEL 0)
|
|
IF(HAVE_MPI)
|
|
SET(HDF5_PREFER_PARALLEL 1)
|
|
ENDIF()
|
|
find_package(HDF5 COMPONENTS C)
|
|
IF(HDF5_FOUND)
|
|
SET(HAVE_LIBHDF5 1)
|
|
INCLUDE_DIRECTORIES(${HDF5_INCLUDE_DIR})
|
|
IF ( CMAKE_BUILD_TYPE AND HDF5_LIBRARIES_DEBUG )
|
|
IF ( CMAKE_BUILD_TYPE MATCHES DEBUG )
|
|
SET( HDF5_LIBRARIES ${HDF5_LIBRARIES_DEBUG} )
|
|
ELSE()
|
|
SET( HDF5_LIBRARIES ${HDF5_LIBRARIES_RELEASE} )
|
|
ENDIF()
|
|
ENDIF()
|
|
SET(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} ${HDF5_LIBRARIES})
|
|
IF(HDF5_IS_PARALLEL)
|
|
IF(ENABLE_PHDF5)
|
|
MESSAGE(STATUS "Using HDF5 parallel collective I/O")
|
|
ELSE(ENABLE_PHDF5)
|
|
MESSAGE(STATUS "Using HDF5 non-scalable serial I/O")
|
|
ENDIF(ENABLE_PHDF5)
|
|
ELSE(HDF5_IS_PARALLEL)
|
|
IF(ENABLE_PHDF5)
|
|
MESSAGE(STATUS "Using HDF5 non-scalable serial I/O due to the lack of library support for parallel")
|
|
SET(ENABLE_PHDF5 0)
|
|
ELSE(ENABLE_PHDF5)
|
|
MESSAGE(STATUS "Using HDF5 non-scalable serial I/O")
|
|
ENDIF(ENABLE_PHDF5)
|
|
ENDIF(HDF5_IS_PARALLEL)
|
|
ELSE(HDF5_FOUND)
|
|
MESSAGE(FATAL_ERROR "Require hdf5 1.6.4 or higher. Set HDF5_ROOT")
|
|
ENDIF(HDF5_FOUND)
|
|
|
|
#make sure we can find boost if it's not in /usr
|
|
set(Boost_NO_BOOST_CMAKE on)
|
|
find_package(Boost 1.61.0 REQUIRED)
|
|
IF(Boost_FOUND)
|
|
SET(HAVE_LIBBOOST 1)
|
|
INCLUDE_DIRECTORIES(${Boost_INCLUDE_DIRS})
|
|
MESSAGE(STATUS "Setting Boost_INCLUDE_DIRS=${Boost_INCLUDE_DIRS}")
|
|
ELSE()
|
|
MESSAGE(FATAL_ERROR "Need boost 1.61.0 or higher. Set BOOST_ROOT")
|
|
ENDIF()
|
|
|
|
SET(HAVE_CUDA 0)
|
|
IF(QMC_CUDA OR ENABLE_CUDA)
|
|
IF(CMAKE_CXX_COMPILER_ID MATCHES "Clang")
|
|
set(CUDA_PROPAGATE_HOST_FLAGS ON)
|
|
ELSE(CMAKE_CXX_COMPILER_ID MATCHES "Clang")
|
|
set(CUDA_PROPAGATE_HOST_FLAGS OFF)
|
|
ENDIF(CMAKE_CXX_COMPILER_ID MATCHES "Clang")
|
|
FIND_PACKAGE(CUDA REQUIRED)
|
|
#set(CUDA_NVCC_FLAGS
|
|
# "-arch=sm_20;-Drestrict=__restrict__;-DNO_CUDA_MAIN;-O3;-use_fast_math")
|
|
if(CUDA_NVCC_FLAGS MATCHES "arch")
|
|
# User defined NVCC flags
|
|
MESSAGE(STATUS "Setting CUDA FLAGS=${CUDA_NVCC_FLAGS}")
|
|
else(CUDA_NVCC_FLAGS MATCHES "arch")
|
|
# Automatically set the default NVCC flags
|
|
SET(CUDA_NVCC_FLAGS "-Drestrict=__restrict__;-DNO_CUDA_MAIN")
|
|
if (QMC_COMPLEX)
|
|
SET(CUDA_NVCC_FLAGS "${CUDA_NVCC_FLAGS};-DQMC_COMPLEX")
|
|
endif()
|
|
if ( CMAKE_BUILD_TYPE STREQUAL "DEBUG" )
|
|
SET(CUDA_NVCC_FLAGS "${CUDA_NVCC_FLAGS};-g;-G")
|
|
else()
|
|
# Temporarily disable fast_math because it causes multiple test failures
|
|
# SET(CUDA_NVCC_FLAGS "${CUDA_NVCC_FLAGS};-O3;-use_fast_math")
|
|
SET(CUDA_NVCC_FLAGS "${CUDA_NVCC_FLAGS};-O3")
|
|
ENDIF()
|
|
SET( CUDA_ARCH sm_35 CACHE STRING "CUDA architecture sm_XX")
|
|
SET(CUDA_NVCC_FLAGS "-arch=${CUDA_ARCH};${CUDA_NVCC_FLAGS}")
|
|
endif(CUDA_NVCC_FLAGS MATCHES "arch")
|
|
INCLUDE_DIRECTORIES(${CUDA_INCLUDE_DIRS})
|
|
set(HAVE_CUDA 1)
|
|
MESSAGE(" CUDA_NVCC_FLAGS=${CUDA_NVCC_FLAGS}")
|
|
ELSE(QMC_CUDA OR ENABLE_CUDA)
|
|
MESSAGE(STATUS "Disabling CUDA")
|
|
ENDIF(QMC_CUDA OR ENABLE_CUDA)
|
|
|
|
SET(USE_NVTX_API 0 CACHE BOOL "Enable/disable NVTX regions in CUDA code.")
|
|
IF(USE_NVTX_API)
|
|
IF(HAVE_CUDA)
|
|
FIND_LIBRARY(NVTX_API_LIB
|
|
NAME nvToolsExt
|
|
HINTS ${CUDA_TOOLKIT_ROOT_DIR}
|
|
PATH_SUFFIXES lib lib64)
|
|
IF(NOT NVTX_API_LIB)
|
|
MESSAGE(FATAL_ERROR "USE_NVTX_API set but NVTX_API_LIB not found")
|
|
ENDIF(NOT NVTX_API_LIB)
|
|
MESSAGE("CUDA nvToolsExt library: ${NVTX_API_LIB}")
|
|
LINK_LIBRARIES(${NVTX_API_LIB})
|
|
ENDIF(HAVE_CUDA)
|
|
ENDIF(USE_NVTX_API)
|
|
|
|
######################################################
|
|
# Add optional macros
|
|
######################################################
|
|
|
|
#include qmcpack/src build/src
|
|
INCLUDE_DIRECTORIES( ${PROJECT_SOURCE_DIR}/src ${PROJECT_BINARY_DIR}/src)
|
|
|
|
######################################################################
|
|
# Manage Einspline library
|
|
# - toolchain file can set
|
|
# - check if libeinspline can be found in $EINSPLINE_HOME/include and
|
|
# $EINSPLINE_HOME/lib
|
|
# - if not found, build it from the source directory in $EINSPLINE_HOME
|
|
# - if everything fails, do not use it
|
|
######################################################################
|
|
SET(HAVE_EINSPLINE 1)
|
|
set(build_einspline 1)
|
|
#if(HAVE_EINSPLINE_EXT)
|
|
# set(HAVE_EINSPLINE 0)
|
|
# INCLUDE(${PROJECT_CMAKE}/FindEinspline.cmake)
|
|
# IF(EINSPLINE_FOUND)
|
|
# INCLUDE_DIRECTORIES(${EINSPLINE_INCLUDE_DIR})
|
|
# SET(QMC_UTIL_LIBS ${EINSPLINE_LIBRARIES} ${QMC_UTIL_LIBS})
|
|
# set(build_einspline 0)
|
|
# endif()
|
|
#endif()
|
|
if(build_einspline)
|
|
SUBDIRS(src/einspline)
|
|
INCLUDE_DIRECTORIES(${PROJECT_BINARY_DIR}/include)
|
|
SET(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} einspline)
|
|
endif()
|
|
|
|
IF(BUILD_LMYENGINE_INTERFACE)
|
|
ADD_DEFINITIONS(-DHAVE_LMY_ENGINE)
|
|
SET(FORMIC_BINARY_DIR ${qmcpack_BINARY_DIR})
|
|
SUBDIRS(src/formic/utils)
|
|
SET(QMC_UTIL_LIBS formic_utils ${QMC_UTIL_LIBS})
|
|
ENDIF(BUILD_LMYENGINE_INTERFACE)
|
|
|
|
IF (USE_VTUNE_TASKS)
|
|
IF (NOT ENABLE_TIMERS)
|
|
MESSAGE(FATAL_ERROR "USE_VTUNE_TASKS is set, but timers are not enabled. Set ENABLE_TIMERS=1.")
|
|
ENDIF()
|
|
SET(USE_VTUNE_API 1)
|
|
ENDIF()
|
|
|
|
IF (USE_VTUNE_API)
|
|
include(CheckIncludeFileCXX)
|
|
CHECK_INCLUDE_FILE_CXX(ittnotify.h HAVE_ITTNOTIFY_H)
|
|
IF (NOT HAVE_ITTNOTIFY_H)
|
|
MESSAGE(FATAL_ERROR "USE_VTUNE_API is defined, but the ittnotify.h include file is not found. Check that the correct include directory is present in CMAKE_CXX_FLAGS.")
|
|
ENDIF()
|
|
|
|
FIND_LIBRARY(VTUNE_ITTNOTIFY_LIBRARY ittnotify)
|
|
IF (NOT VTUNE_ITTNOTIFY_LIBRARY)
|
|
MESSAGE(FATAL_ERROR "USE_VTUNE_API is defined, but the ittnotify library is not found. Check that correct library path is present in CMAKE_LIBRARY_PATH.")
|
|
ENDIF()
|
|
LINK_LIBRARIES("${VTUNE_ITTNOTIFY_LIBRARY}")
|
|
ENDIF()
|
|
|
|
SET(QMC_EXP_THREADING FALSE CACHE BOOL "Experimental non openmp threading models")
|
|
MARK_AS_ADVANCED(QMC_EXP_THREADING)
|
|
IF(QMC_EXP_THREADING)
|
|
include(CheckAtomic)
|
|
IF(HAVE_LIBATOMIC)
|
|
LINK_LIBRARIES("${HAVE_LIBATOMIC}")
|
|
ENDIF(HAVE_LIBATOMIC)
|
|
ADD_DEFINITIONS(-DQMC_EXP_THREADING)
|
|
ENDIF(QMC_EXP_THREADING)
|
|
|
|
#include(ExternalProject)
|
|
# set(einspline_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/einspline")
|
|
# set(einspline_INSTALL_DIR "${CMAKE_CURRENT_BINARY_DIR}/einspline")
|
|
# set(einspline_CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${einspline_INSTALL_DIR})
|
|
#ExternalProject_Add(
|
|
# einspline
|
|
# SVN_REPOSITORY http://qmctools.googlecode.com/svn/ext-packages/einspline
|
|
# )
|
|
# INSTALL_DIR ${einspline_INSTALL_DIR}
|
|
# CMAKE_ARGS ${einspline_CMAKE_ARGS}
|
|
# )
|
|
# find_package(einspline REQUIRED)
|
|
# set(HAVE_EINSPLINE 1)
|
|
|
|
|
|
###############################################################
|
|
# for specific linker in the case of profiling like hpctoolkit.
|
|
###############################################################
|
|
if(CMAKE_CXX_LINKER)
|
|
set(CMAKE_CXX_LINK_EXECUTABLE
|
|
"${CMAKE_CXX_LINKER} <FLAGS> <CMAKE_CXX_LINK_FLAGS> <LINK_FLAGS> <OBJECTS> -o <TARGET> <LINK_LIBRARIES>")
|
|
MESSAGE(STATUS "Linker is specified as '${CMAKE_CXX_LINKER}' instead of '${CMAKE_CXX_COMPILER}'")
|
|
endif()
|
|
|
|
###################################################
|
|
# Add user extra flags
|
|
###################################################
|
|
IF(QMC_INCLUDE)
|
|
FOREACH ( tmp ${QMC_INCLUDE} )
|
|
MESSAGE(STATUS "Adding '${tmp}' to include directories")
|
|
INCLUDE_DIRECTORIES( "${tmp}" )
|
|
ENDFOREACH()
|
|
ENDIF()
|
|
IF(QMC_EXTRA_LIBS)
|
|
string(REPLACE " " ";" QMC_EXTRA_LIBS ${QMC_EXTRA_LIBS})
|
|
SET(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} ${QMC_EXTRA_LIBS})
|
|
MESSAGE("QMC_UTIL_LIBS=${QMC_UTIL_LIBS}")
|
|
ENDIF()
|
|
|
|
# Avoid unused variables warnings (for now) by using for information purposes
|
|
IF(QMC_DATA)
|
|
MESSAGE(STATUS "QMC_DATA is ${QMC_DATA}")
|
|
ENDIF()
|
|
IF(ENABLE_GCOV)
|
|
MESSAGE(STATUS "GCOV is enabled")
|
|
ENDIF()
|
|
|
|
############################################################
|
|
# FLAGS at the project level
|
|
############################################################
|
|
#this might be redundant but maybe not in all CMake versions.
|
|
STRING(TOUPPER "${CMAKE_BUILD_TYPE}" THIS_CONFIG)
|
|
|
|
FOREACH(lang IN ITEMS C CXX)
|
|
SET(PROJECT_CMAKE_${lang}_FLAGS ${CMAKE_${lang}_FLAGS})
|
|
#pre 3.0 cmake does not have string CONCAT
|
|
SET(TMP_PROJECT_CMAKE_${lang}_FLAGS "${PROJECT_CMAKE_${lang}_FLAGS} ${CMAKE_${lang}_FLAGS_${THIS_CONFIG}}")
|
|
MESSAGE("Project ${lang}_FLAGS: ${TMP_PROJECT_CMAKE_${lang}_FLAGS}")
|
|
ENDFOREACH(lang IN ITEMS C CXX)
|
|
|
|
get_directory_property(TMP_PROJECT_INCLUDE_DIRECTORIES INCLUDE_DIRECTORIES)
|
|
MESSAGE("Project INCLUDE_DIRECTORIES: ${TMP_PROJECT_INCLUDE_DIRECTORIES}")
|
|
|
|
FOREACH(target_type IN ITEMS EXE SHARED)
|
|
SET(PROJECT_CMAKE_${target_type}_LINKER_FLAGS ${CMAKE_${target_type}_LINKER_FLAGS})
|
|
SET(TMP_PROJECT_CMAKE_${target_type}_LINKER_FLAGS "${PROJECT_CMAKE_${target_type}_LINKER_FLAGS} ${CMAKE_${target_type}_LINKER_FLAGS_${THIS_CONFIG}}")
|
|
MESSAGE("Project ${target_type}_LINKER_FLAGS: ${TMP_PROJECT_CMAKE_${target_type}_LINKER_FLAGS}")
|
|
ENDFOREACH(target_type IN ITEMS EXE SHARED)
|
|
|
|
|
|
###################################################
|
|
# Done searching libraries. Start building qmcpack
|
|
###################################################
|
|
|
|
MESSAGE(STATUS "Ready to build qmcpack")
|
|
|
|
####################################################################
|
|
# add definitions
|
|
# -DH5_USE_16_API for HDF5
|
|
# -DMPICH_SKIP_MPICXX : disable C++ binding of MPICH
|
|
####################################################################
|
|
|
|
ADD_DEFINITIONS(-DHAVE_CONFIG_H -DH5_USE_16_API -DUSE_REAL_STRUCT_FACTOR -DINLINE_ALL=inline -DADD_)
|
|
|
|
if(HAVE_MPI)
|
|
ADD_DEFINITIONS(-DMPICH_SKIP_MPICXX)
|
|
endif()
|
|
#ADD_DEFINITIONS(-DDISABLE_WS_CELL)
|
|
|
|
EXECUTE_PROCESS(COMMAND hostname OUTPUT_VARIABLE QMC_HOSTNAME OUTPUT_STRIP_TRAILING_WHITESPACE)
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CONFIGURE_FILE(${qmcpack_SOURCE_DIR}/src/qmcpack.settings ${qmcpack_BINARY_DIR}/bin/qmcpack.settings)
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INSTALL(FILES ${qmcpack_BINARY_DIR}/bin/qmcpack.settings DESTINATION bin)
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IF(INSTALL_NEXUS)
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INSTALL(CODE "EXECUTE_PROCESS(COMMAND ${qmcpack_SOURCE_DIR}/nexus/install --leave_paths ${CMAKE_INSTALL_PREFIX}/bin)")
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ENDIF()
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|
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SUBDIRS(src)
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|
|
|
IF(NOT QMC_BUILD_SANDBOX_ONLY)
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|
SUBDIRS(tests)
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|
SUBDIRS(examples)
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|
IF(IS_DIRECTORY "${PROJECT_SOURCE_DIR}/nexus")
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|
SUBDIRS(nexus/tests)
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|
ENDIF()
|
|
ENDIF()
|
|
|
|
#ADD_CUSTOM_TARGET(print_settings ALL
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|
# ${CMAKE_COMMAND} -E echo "Print build settings"
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|
# VERBATIM)
|
|
#
|
|
#add_custom_command(TARGET print_settings
|
|
# POST_BUILD
|
|
# COMMAND svn info ${qmcpack_SOURCE_DIR})
|
|
#
|
|
#file(APPEND ${qmcpack_BINARY_DIR}/bin/qmcpack.settings ${print_settings})
|