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CMakeLists.txt
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CMakeLists.txt
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######################################################################
# CMake version and policies
######################################################################
cmake_minimum_required(VERSION 3.21.0)
# Note that cmake_minimum_required affects policy defaults.
# All policies known to the running version of CMake and introduced in
# cmake_minimum_required version or earlier will be set to use NEW behavior
if(POLICY CMP0127)
cmake_policy(SET CMP0127 NEW) # Condition evaluation v3.22+ https://cmake.org/cmake/help/latest/policy/CMP0127.html
endif()
if(POLICY CMP0144)
cmake_policy(SET CMP0144 NEW) # v3.27+ find_package() uses upper-case <PACKAGENAME>_ROOT variables.
endif()
######################################################################
# QMCPACK project
######################################################################
project(
qmcpack
VERSION 3.17.9
LANGUAGES C CXX)
# add the automatically determined parts of the RPATH
# which point to directories outside the build tree to the install RPATH
set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
#--------------------------------------------------------------------
# Directory where customize cmake files reside
#--------------------------------------------------------------------
set(PROJECT_CMAKE ${qmcpack_SOURCE_DIR}/CMake)
list(APPEND CMAKE_MODULE_PATH ${PROJECT_CMAKE})
include(macros)
######################################################################
# Build and install options
######################################################################
#--------------------------------------------------------------------
# Set C++ standard
#--------------------------------------------------------------------
set(QMC_CXX_STANDARD
17
CACHE STRING "QMCPACK C++ language standard")
if(NOT QMC_CXX_STANDARD EQUAL 17)
message(WARNING "C++17 is the only language standard officially supported by this QMCPACK version. "
"Using other versions of the C++ standard is unsupported and done entirely at user's own risk.")
endif()
#--------------------------------------------------------------------
# Programmind model related build options
# MPI, OpenMP, GPU acceleration
#--------------------------------------------------------------------
include(CMakeDependentOption)
option(QMC_MPI "Enable/disable MPI" ON)
option(QMC_OMP "Enable/disable OpenMP" ON)
option(QMC_COMPLEX "Build for complex binary" OFF)
if(DEFINED ENABLE_CUDA OR DEFINED ENABLE_ROCM OR DEFINED QMC_CUDA2HIP OR DEFINED ENABLE_SYCL OR DEFINED ENABLE_OFFLOAD)
message(
FATAL_ERROR "ENABLE_CUDA, ENABLE_ROCM, QMC_CUDA2HIP, ENABLE_SYCL and ENABLE_OFFLOAD CMake options are removed. "
"Use QMC_GPU instead. See details of this option explained in the user guide. "
"When not building from scratch, their cached entries in CMakeCache.txt needs to be removed.")
endif()
include(DetermineGPUFeatures)
# Use CMake object library targets to workaround clang linker not being able to handle fat
# binary archives which contain both host and device codes, for example OpenMP offload regions.
# CMake does not propagate indirect object files by design.
# So the dependency must be explicitly specified with USE_OBJECT_TARGET.
cmake_dependent_option(USE_OBJECT_TARGET "Use CMake object library target" OFF "ENABLE_OFFLOAD" OFF)
include(DetermineDeviceArchitectures)
#--------------------------------------------------------------------
# Set compiler-time parameters
# WALKER_MAX_PROPERTIES max number of observables + 12 or so standard
# properties. Properties such forces are per particle so you may need this
# to be rather large. Each property increases walker size by
# sizeof(FULLPRECREALTYPE)
# OHMMS_DIM = dimension of the problem
# OHMMS_INDEXTYPE = type of index
# OHMMS_PRECISION = base precision, float, double etc
# OHMMS_PRECISION_FULL = full precision, double etc
#--------------------------------------------------------------------
set(WALKER_MAX_PROPERTIES
2048
CACHE STRING "Maximum number of properties tracked by walkers")
mark_as_advanced(WALKER_MAX_PROPERTIES)
set(OHMMS_DIM
3
CACHE STRING "Select physical dimension")
set(OHMMS_INDEXTYPE int)
set(OHMMS_PRECISION_FULL double)
if(QMC_VERBOSE_CONFIGURATION)
message(WARNING "QMC_VERBOSE_CONFIGURATION option has been removed. Use --log-level=VERBOSE cmake option instead.")
endif()
#--------------------------------------------------------------------
message(STATUS "Defining the float point precision")
#--------------------------------------------------------------------
option(QMC_MIXED_PRECISION "Enable/disable mixed precision" OFF)
if(QMC_MIXED_PRECISION)
set(OHMMS_PRECISION float)
set(MIXED_PRECISION ON)
else(QMC_MIXED_PRECISION)
set(OHMMS_PRECISION double)
endif(QMC_MIXED_PRECISION)
message(" Base precision = ${OHMMS_PRECISION}")
message(" Full precision = ${OHMMS_PRECISION_FULL}")
#--------------------------------------------------------------------
# Set debug printout
# DEBUG_PSIBUFFER_ON keep track buffer's locator
#--------------------------------------------------------------------
option(PRINT_DEBUG "Enable/disable debug printing" OFF)
option(DEBUG_PSIBUFFER_ON "Debug messages for PSIBUFFER locator" OFF)
mark_as_advanced(DEBUG_PSIBUFFER_ON)
option(DEBUG_PER_STEP_ACCEPT_REJECT "Print accepts and rejects at each step" OFF)
mark_as_advanced(DEBUG_PER_STEP_ACCEPT_REJECT)
#--------------------------------------------------------------------
# Set build feature options
#--------------------------------------------------------------------
if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_TOOLCHAIN_FILE)
set(CMAKE_BUILD_TYPE Release)
endif()
string(TOUPPER "${CMAKE_BUILD_TYPE}" CMAKE_BUILD_TYPE)
message(STATUS "CMAKE_BUILD_TYPE is ${CMAKE_BUILD_TYPE}")
option(QMC_BUILD_SANDBOX_ONLY "Build only applications in Sandbox directory" OFF)
option(ENABLE_GCOV "Enable code coverage" OFF)
option(BUILD_UNIT_TESTS "Build unit tests" ON)
option(BUILD_MICRO_BENCHMARKS "Build micro benchmarks" ON)
option(BUILD_LMYENGINE_INTERFACE "Build LMY engine" ON)
if(MIXED_PRECISION AND BUILD_LMYENGINE_INTERFACE)
message(STATUS "LMY engine is not compatible with CPU mixed precision build! Disabling LMY engine")
set(BUILD_LMYENGINE_INTERFACE OFF)
endif()
option(BUILD_AFQMC "Build with AFQMC" OFF)
# explicit HIP source codes only exist in AFQMC.
cmake_dependent_option(BUILD_AFQMC_HIP "Build with with GPU support in AFQMC through explicit HIP source code" OFF "BUILD_AFQMC" OFF)
if(BUILD_AFQMC_HIP)
set(ENABLE_ROCM ON)
endif()
option(BUILD_AFQMC_WITH_NCCL "Build AFQMC with NCCL library." OFF)
# AFQMC requires MPI.
if(BUILD_AFQMC AND NOT QMC_MPI)
message(FATAL_ERROR "AFQMC requires building with MPI (QMC_MPI=1). Set BUILD_AFQMC=0 or configure MPI.")
endif()
option(QMC_BUILD_STATIC "Link to static libraries" OFF)
option(ENABLE_TIMERS "Enable internal timers" ON)
option(ENABLE_STACKTRACE "Enable use of boost::stacktrace" OFF)
option(USE_VTUNE_API "Enable use of VTune ittnotify APIs" OFF)
cmake_dependent_option(USE_VTUNE_TASKS "USE VTune ittnotify task annotation" OFF "ENABLE_TIMERS AND USE_VTUNE_API" OFF)
# CMake note - complex conditionals in cmake_dependent_option must have spaces around parentheses
cmake_dependent_option(USE_NVTX_API "Enable/disable NVTX regions in CUDA code." OFF "ENABLE_TIMERS AND ENABLE_CUDA" OFF)
set(HAVE_EINSPLINE 1) # to be removed
option(QMC_EXP_THREADING "Experimental non openmp threading models" OFF)
mark_as_advanced(QMC_EXP_THREADING)
#--------------------------------------------------------------------
# Sanitizer options
#--------------------------------------------------------------------
# Add optional sanitizers ASAN, UBSAN, MSAN
set(VALID_SANITIZERS "asan" "ubsan" "tsan" "msan")
set(ENABLE_SANITIZER "" CACHE STRING "asan,ubsan,tsan,msan")
set_property(CACHE ENABLE_SANITIZER PROPERTY STRINGS ${VALID_SANITIZERS})
if(ENABLE_SANITIZER)
# Perform sanitizer option check, only works in debug mode
if(NOT ENABLE_SANITIZER IN_LIST VALID_SANITIZERS)
message(FATAL_ERROR "Invalid -DENABLE_SANITIZER=${ENABLE_SANITIZER}, value must be one of ${VALID_SANITIZERS}")
else()
message(STATUS "Enable sanitizer ENABLE_SANITIZER=${ENABLE_SANITIZER}")
endif()
endif()
#--------------------------------------------------------------------
# INSTALL_NEXUS install Nexus alongside QMCPACK
#--------------------------------------------------------------------
option(INSTALL_NEXUS "Install Nexus alongside QMCPACK" ON)
if(INSTALL_NEXUS)
install(
CODE "EXECUTE_PROCESS(COMMAND ${qmcpack_SOURCE_DIR}/nexus/install --leave_paths \$ENV{DESTDIR}\${CMAKE_INSTALL_PREFIX}/bin)"
)
endif()
######################################################################
# Set compiler specific options/flags
######################################################################
#-------------------------------------------------------------------------------
# Check for OpenMP compiler support
#
# The CMake OpenMP package is *only* used to to verify compiler support.
# No feature of the package is used and we customize OpenMP options directly
# on a per vendor/compiler basis.
#-------------------------------------------------------------------------------
if(QMC_OMP)
find_package(OpenMP)
if(NOT OpenMP_FOUND)
message(
FATAL_ERROR "No compiler support for OpenMP found. Switching to a compiler with OpenMP support is recommended."
"Alternatively, you will need to run CMake configure with -DQMC_OMP=OFF")
endif()
# explicitly set OpenMP runtime library rpath like other normal libraries.
list(GET OpenMP_CXX_LIBRARIES 0 OpenMP_LIBRARY_FILE)
if(OpenMP_LIBRARY_FILE)
cmake_path(GET OpenMP_LIBRARY_FILE PARENT_PATH OpenMP_LIBRARY_DIR)
list(FIND CMAKE_PLATFORM_IMPLICIT_LINK_DIRECTORIES ${OpenMP_LIBRARY_DIR} isSystemDir)
if("${isSystemDir}" STREQUAL "-1")
message(STATUS "Append OpenMP runtime library path ${OpenMP_LIBRARY_DIR}")
list(APPEND CMAKE_BUILD_RPATH ${OpenMP_LIBRARY_DIR})
list(APPEND CMAKE_INSTALL_RPATH ${OpenMP_LIBRARY_DIR})
endif("${isSystemDir}" STREQUAL "-1")
endif()
endif(QMC_OMP)
#-------------------------------------------------------------------------------
# Set vendor specific compiler options
#-------------------------------------------------------------------------------
include(TestCXXMainCompiles)
TestCXXMainCompiles("Before_Customization")
if(CMAKE_TOOLCHAIN_FILE)
message(STATUS "Using ${CMAKE_TOOLCHAIN_FILE} toolchain ")
else(CMAKE_TOOLCHAIN_FILE)
message(STATUS "Trying to figure out compiler options ....")
#------------------------
# On Cray's machine
#------------------------
get_filename_component(BASE_CXX_COMPILER_NAME ${CMAKE_CXX_COMPILER} NAME)
if($ENV{CRAYPE_VERSION} MATCHES "." AND NOT BASE_CXX_COMPILER_NAME STREQUAL "CC")
message(WARNING "Cray Programming Environment has been detected but C++ compiler wrapper CC is not used! "
"Please use cc/CC as the C/C++ compiler to ensure correct cross-compiling for the compute nodes "
"unless you understand cross-compiling and intend not to use Cray compiler wrappers.")
endif()
if(CMAKE_SYSTEM_NAME STREQUAL "CrayLinuxEnvironment")
message(STATUS "Running on a Cray machine.")
if(NOT $ENV{CRAYPE_LINK_TYPE} STREQUAL "dynamic")
message(WARNING "Cray Programming Environment uses static linking by default. "
"We prefer dynamic linking which makes library searching easier. "
"Setting environment variable CRAYPE_LINK_TYPE to \"dynamic\" enables dynamic linking.\n")
endif()
if(NOT DEFINED MPIEXEC_EXECUTABLE)
find_program(MPIEXEC_EXECUTABLE aprun)
if(NOT MPIEXEC_EXECUTABLE)
# For slurm use srun
find_program(MPIEXEC_EXECUTABLE srun)
endif(NOT MPIEXEC_EXECUTABLE)
endif()
else()
if($ENV{CRAYPE_VERSION} MATCHES "." AND BASE_CXX_COMPILER_NAME STREQUAL "CC")
message(
FATAL_ERROR
"Cray compiler wrapper detected. Empty the build folder and rerun cmake with -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment added."
)
endif()
endif()
include(inspectCompiler)
TestCXXMainCompiles("After_Customization")
endif(CMAKE_TOOLCHAIN_FILE)
if(NOT CMAKE_CXX_COMPILER_ID STREQUAL CMAKE_C_COMPILER_ID)
message(FATAL_ERROR "Mixing C and C++ compilers from different vendors is not permitted. Current "
"C compiler is ${CMAKE_C_COMPILER_ID} but C++ compiler is ${CMAKE_CXX_COMPILER_ID}.")
endif()
#-----------------------------------------------------------------------
# Set C++ minimum standard and run basic checks
#-----------------------------------------------------------------------
set(CMAKE_CXX_STANDARD ${QMC_CXX_STANDARD})
set(CMAKE_CXX_STANDARD_REQUIRED ON)
set(CMAKE_CXX_EXTENSIONS OFF)
# Check that a C++ compiler is compatible with the underlying libstdc++
include(Testlibstdc++)
# Check that a C++ standard library is configured properly
include(TestCxx17Library)
#-----------------------------------------------------------------------
# SETUP SANITIZERS FLAGS
#-----------------------------------------------------------------------
if(ENABLE_SANITIZER)
if(NOT ${COMPILER} MATCHES "GNU" AND NOT ${COMPILER} MATCHES "Clang")
message(FATAL_ERROR "-DENABLE_SANITIZER=${ENABLE_SANITIZER} only works with GNU or Clang compilers")
endif()
if("${ENABLE_SANITIZER}" STREQUAL "asan")
set(CMAKE_CXX_FLAGS_SAN
"-fsanitize=address -fno-optimize-sibling-calls -fsanitize-address-use-after-scope -fno-omit-frame-pointer"
CACHE STRING "AddressSanitizer C++ compiler builds." FORCE)
elseif("${ENABLE_SANITIZER}" STREQUAL "ubsan")
set(CMAKE_CXX_FLAGS_SAN
"-fsanitize=undefined"
CACHE STRING "UndefinedBehaviorSanitizer C++ compiler builds." FORCE)
elseif("${ENABLE_SANITIZER}" STREQUAL "msan")
set(CMAKE_CXX_FLAGS_SAN
"-fsanitize=memory"
CACHE STRING "MemorySanitizer C++ compiler builds." FORCE)
elseif("${ENABLE_SANITIZER}" STREQUAL "tsan")
set(CMAKE_CXX_FLAGS_SAN
"-fsanitize=thread"
CACHE STRING "ThreadSanitizer C++ compiler builds." FORCE)
endif()
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_SAN}")
TestCXXMainCompiles("With_Sanitizers")
endif()
#-----------------------------------------------------------------------
# verify code coverage compiler support
#-----------------------------------------------------------------------
if(ENABLE_GCOV)
if(GCOV_SUPPORTED)
message(STATUS "GCOV is enabled")
else()
message(FATAL_ERROR "ENABLE_GCOV was specified but compiler does not support GCC coverage flag")
endif()
endif(ENABLE_GCOV)
#-------------------------------------------------------------------------------
# Check SIMD alignment for CPU only
#-------------------------------------------------------------------------------
# This is intentionally placed before adding OpenMP offload compile options
# to avoid contamination from device compilation pass.
# When '-march=skylake-avx512 -fopenmp-targets=nvptx64 -march=sm_70' is added
# for Clang, the source code is parsed twice for both host and offload targets.
# A trap for macro __AVX512F__ always fails because the offload pass doesn't
# carry '-march=skylake-avx512' but only takes '-march=sm_70'.
#-------------------------------------------------------------------------------
include(CheckSIMDAlignment)
set(QMC_SIMD_ALIGNMENT
${default_alignment}
CACHE STRING "Cache/SIMD alignment in bytes")
math(EXPR alignment_remainder "${QMC_SIMD_ALIGNMENT} % ${default_alignment}")
if(alignment_remainder)
message(
FATAL_ERROR
"QMC_SIMD_ALIGNMENT must be a multiple of ${default_alignment}. Bad cached value is ${QMC_SIMD_ALIGNMENT}")
endif()
message(STATUS "QMC_SIMD_ALIGNMENT is set to ${QMC_SIMD_ALIGNMENT}")
if(QMC_OMP)
#---------------------------------------------------------
# Determine if OpenMP taskloop works with the CXX compiler
#---------------------------------------------------------
include(TestOpenMPtaskloop)
option(ENABLE_OMP_TASKLOOP "Enable OpenMP taskloop" ${OMP_TASKLOOP_OKAY})
message(STATUS "ENABLE_OMP_TASKLOOP is set to ${ENABLE_OMP_TASKLOOP}")
#---------------------------------------------------------
# Set up OpenMP offload compile options
#---------------------------------------------------------
if(ENABLE_OFFLOAD AND DEFINED OPENMP_OFFLOAD_COMPILE_OPTIONS)
message(STATUS "OpenMP offload CXX flags: ${OPENMP_OFFLOAD_COMPILE_OPTIONS}")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OPENMP_OFFLOAD_COMPILE_OPTIONS}")
if(DEFINED OpenMP_OFFLOAD_LINKER_FLAGS)
set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${OpenMP_OFFLOAD_LINKER_FLAGS}")
endif()
endif()
TestCXXMainCompiles("With_OpenMP")
endif()
#-------------------------------------------------------------------------------------
# consider making this always on if OpenMP is no longer UB with Thread Support Library
# We should test out abstractions consistently and c++17 stdlib's all have support for
# std::thread and std::atomic
#-------------------------------------------------------------------------------------
if(QMC_EXP_THREADING)
include(CheckAtomic)
if(HAVE_LIBATOMIC)
link_libraries("${HAVE_LIBATOMIC}")
endif(HAVE_LIBATOMIC)
add_definitions(-DQMC_EXP_THREADING)
endif(QMC_EXP_THREADING)
######################################################################
# Check external libraries.
######################################################################
#-------------------------------------------------------------------
# Check MPI installation. MPI is treated as a library
#-------------------------------------------------------------------
if(QMC_MPI)
# for backward compatibility with MPIEXEC
if(DEFINED MPIEXEC AND NOT DEFINED MPIEXEC_EXECUTABLE)
message(
WARNING
"Setting MPIEXEC_EXECUTABLE based on MPIEXEC. MPIEXEC has been deprecated! Use MPIEXEC_EXECUTABLE instead!")
set(MPIEXEC_EXECUTABLE ${MPIEXEC})
endif(DEFINED MPIEXEC AND NOT DEFINED MPIEXEC_EXECUTABLE)
set(MPI_CXX_SKIP_MPICXX
TRUE
CACHE BOOL "Must be TRUE for QMCPACK. Cached for working around CMake FindMPI issue.")
if(NOT CMAKE_CROSSCOMPILING)
set(MPI_DETERMINE_LIBRARY_VERSION TRUE)
endif()
find_package(MPI COMPONENTS CXX)
if(NOT MPI_FOUND)
message(
FATAL_ERROR
"MPI support not found! Provide MPI compiler wrappers or build without MPI by passing '-DQMC_MPI=OFF' to cmake."
)
endif(NOT MPI_FOUND)
if(${MPI_CXX_LIBRARY_VERSION_STRING} MATCHES "MVAPICH2")
string(REGEX REPLACE "\n" ";" ONE_LINE "${MPI_CXX_LIBRARY_VERSION_STRING}")
string(REGEX REPLACE " +|\t" ";" ONE_LINE "${ONE_LINE}")
list(GET ONE_LINE 3 MVAPICH2_VERSION)
message(STATUS "MVAPICH2 version ${MVAPICH2_VERSION}")
if(${MVAPICH2_VERSION} VERSION_LESS "2.4" AND NOT ${MPI_CXX_LIBRARY_VERSION_STRING} MATCHES
"disable-registration-cache")
message(
FATAL_ERROR
"MVAPICH2 (version < 2.4) with registration cache enabled breaks QMCPACK. "
"Use a different MPI library or a MVAPICH2 >=2.4 "
"or build MVAPICH2 with --disable-registration-cache configure option.")
endif()
endif()
if(${MPI_CXX_LIBRARY_VERSION_STRING} MATCHES "Open MPI")
if(NOT MPIEXEC_PREFLAGS)
set(MPIEXEC_PREFLAGS "--bind-to;none")
message(STATUS "Detected Open MPI. Setting bind-to options for thread affinity in MPIEXEC_PREFLAGS.")
else(NOT MPIEXEC_PREFLAGS)
if(NOT "${MPIEXEC_PREFLAGS}" MATCHES "--bind-to")
message(
WARNING "Default Open MPI thread affinity policy may bind all the threads to a single core and "
"significantly slow down testing. Add proper --bind-to options via MPIEXEC_PREFLAGS. "
"If you don't know exactly what affinity to add, "
"add '--bind-to;none' to your current MPIEXEC_PREFLAGS to stop this warning.")
endif()
endif(NOT MPIEXEC_PREFLAGS)
endif()
if(NOT ${CMAKE_CXX_COMPILER} STREQUAL ${MPI_CXX_COMPILER})
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=OFF' to cmake")
message(WARNING ${MPI_WARNING_LIST})
endif()
message(STATUS "MPI runner MPIEXEC_EXECUTABLE : ${MPIEXEC_EXECUTABLE}")
message(STATUS "MPIEXEC_NUMPROC_FLAG : ${MPIEXEC_NUMPROC_FLAG}")
message(STATUS "MPIEXEC_PREFLAGS : ${MPIEXEC_PREFLAGS}")
string(REPLACE ";" " " MPIEXEC_PREFLAGS_PRINT "${MPIEXEC_PREFLAGS}")
message(
STATUS "Tests run as : ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} NUM_PROCS ${MPIEXEC_PREFLAGS_PRINT} EXECUTABLE"
)
set(HAVE_MPI 1)
message(STATUS "MPI is enabled")
else(QMC_MPI)
set(HAVE_MPI 0)
message(STATUS "MPI is disabled")
endif(QMC_MPI)
#-------------------------------------------------------------------
# check OS related libraries
#-------------------------------------------------------------------
include(CheckFunctionExists)
check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
#-------------------------------------------------------------------
# Check LAPACK/BLAS
#-------------------------------------------------------------------
# Add Math::BLAS_LAPACK target
add_library(Math::BLAS_LAPACK INTERFACE IMPORTED)
foreach(MKL_LIB_PATH IN ITEMS ${MKL_ROOT} $ENV{MKL_ROOT} $ENV{MKLROOT} $ENV{MKL_HOME})
set(CMAKE_LIBRARY_PATH ${CMAKE_LIBRARY_PATH} ${MKL_LIB_PATH}/lib/intel64)
endforeach()
if(NOT BLA_VENDOR)
message(STATUS "Trying to find LAPACK from Intel MKL")
if(QMC_OMP AND COMPILER STREQUAL "Intel")
set(BLA_VENDOR Intel10_64lp)
else()
set(BLA_VENDOR Intel10_64lp_seq)
endif()
find_package(LAPACK)
if(NOT LAPACK_FOUND)
message(STATUS "Intel MKL library files not found via FindLAPACK.")
message(STATUS "Trying to find alternative LAPACK libraries")
set(BLA_VENDOR All)
find_package(LAPACK REQUIRED)
endif()
else()
message(STATUS "Trying to find LAPACK library as requested BLA_VENDOR=${BLA_VENDOR}")
find_package(LAPACK REQUIRED)
endif()
message(STATUS "LAPACK linker flags: ${LAPACK_LINKER_FLAGS}")
message(STATUS "LAPACK libraries: ${LAPACK_LIBRARIES}")
target_link_libraries(Math::BLAS_LAPACK INTERFACE "${LAPACK_LINKER_FLAGS};${LAPACK_LIBRARIES}")
# Detects MKL header files and other components.
if(LAPACK_LIBRARIES MATCHES "mkl_core")
include(FindMKL)
endif()
if(MKL_FOUND)
target_link_libraries(Math::BLAS_LAPACK INTERFACE MKL::BLAS_LAPACK)
set(MATH_VENDOR_GUESS "INTEL_VML")
endif()
# 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()
#-------------------------------------------------------------------
# set up scalar/vector math libraries
#-------------------------------------------------------------------
add_library(Math::scalar_vector_functions INTERFACE IMPORTED)
set(VALID_MATH_VENDORS "GENERIC" "INTEL_VML" "IBM_MASS" "AMD_LIBM")
if(NOT DEFINED MATH_VENDOR_GUESS)
set(MATH_VENDOR_GUESS "GENERIC")
endif()
set(QMC_MATH_VENDOR
${MATH_VENDOR_GUESS}
CACHE STRING "Vendor optimized libraries for scalar and vector math functions")
# Perform math vendor option check
if(NOT QMC_MATH_VENDOR IN_LIST VALID_MATH_VENDORS)
message(FATAL_ERROR "Invalid vendor math library ${QMC_MATH_VENDOR}, value must be one of ${VALID_MATH_VENDORS}")
else()
message(STATUS "Selected vendor math library ${QMC_MATH_VENDOR}")
endif()
# This needs to go before HAVE_SINCOS
if(QMC_MATH_VENDOR STREQUAL "INTEL_VML")
include(FindMKLVML)
elseif(QMC_MATH_VENDOR STREQUAL "IBM_MASS")
include(FindIBMMASS)
elseif(QMC_MATH_VENDOR STREQUAL "AMD_LIBM")
include(FindAMDLibM)
endif()
# CheckSincos relies on SINCOS_INCLUDE which may be modified based on vendor libraries
if(NOT SINCOS_INCLUDE)
set(SINCOS_INCLUDE cmath)
endif(NOT SINCOS_INCLUDE)
message(STATUS "SINCOS_INCLUDE : ${SINCOS_INCLUDE}")
include(CheckSincos)
#-------------------------------------------------------------------
# set up FFTW3 library
#-------------------------------------------------------------------
add_library(Math::FFTW3 INTERFACE IMPORTED)
set(FFTW_FOUND 0)
if(HAVE_MKL)
if(HAVE_MKL_FFTW3)
set(FFTW_FOUND 1)
target_link_libraries(Math::FFTW3 INTERFACE MKL::FFTW3)
endif()
endif()
if(NOT FFTW_FOUND)
find_package(FFTW REQUIRED)
target_link_libraries(Math::FFTW3 INTERFACE FFTW::FFTW3)
endif()
set(HAVE_LIBFFTW 1)
target_compile_definitions(Math::FFTW3 INTERFACE "HAVE_LIBFFTW")
set(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} ${FORTRAN_LIBRARIES})
#-------------------------------------------------------------------
# set up Libxml2 library
#-------------------------------------------------------------------
find_package(ZLIB)
find_package(LibXml2 REQUIRED)
#-------------------------------------------------------------------
# set up HDF5 library
#-------------------------------------------------------------------
if(HAVE_MPI)
option(HDF5_PREFER_PARALLEL "Request parallel/serial HDF5 library" ON)
else(HAVE_MPI)
option(HDF5_PREFER_PARALLEL "Request parallel/serial HDF5 library" OFF)
if(HDF5_PREFER_PARALLEL)
message(FATAL_ERROR "Parallel HDF5 library cannot be selected with QMCPACK non-MPI build. "
"Please set HDF5_PREFER_PARALLEL=0.")
endif(HDF5_PREFER_PARALLEL)
endif(HAVE_MPI)
if(QMC_BUILD_STATIC)
message(STATUS "Linking static HDF5 library")
set(HDF5_USE_STATIC_LIBRARIES on)
else()
message(STATUS "Linking dynamic HDF5 library")
set(HDF5_USE_STATIC_LIBRARIES off)
endif()
find_package(HDF5 COMPONENTS C) # Note: minimum version check is done below to bypass find_package
# and HDF5 version compatibility subtleties
if(HDF5_FOUND)
if(HDF5_VERSION)
if (HDF5_VERSION VERSION_LESS 1.10.0)
message(FATAL_ERROR "QMCPACK requires HDF5 version >= 1.10.0")
endif()
endif(HDF5_VERSION)
if(HDF5_IS_PARALLEL)
if(HAVE_MPI)
message(STATUS "Parallel HDF5 library found")
option(ENABLE_PHDF5 "Enable code paths using parallel HDF5" ON)
else(HAVE_MPI)
message(FATAL_ERROR "Parallel HDF5 library found but cannot be used with QMCPACK non-MPI build. "
"Please provide a serial HDF5 library or switch to building QMCPACK with MPI.")
endif(HAVE_MPI)
else(HDF5_IS_PARALLEL)
message(STATUS "Serial HDF5 library found")
option(ENABLE_PHDF5 "Enable code paths using parallel HDF5" OFF)
if(ENABLE_PHDF5)
if(HAVE_MPI)
message(FATAL_ERROR "Parallel HDF5 code paths requested but serial HDF5 library found! "
"Please either provide parallel HDF5 library or set ENABLE_PHDF5=0.")
else(HAVE_MPI)
message(FATAL_ERROR "Parallel HDF5 code paths cannot be enabled on non-MPI builds! Please set ENABLE_PHDF5=0.")
endif(HAVE_MPI)
endif(ENABLE_PHDF5)
endif(HDF5_IS_PARALLEL)
if(ENABLE_PHDF5)
message(STATUS "Using HDF5 parallel collective I/O code paths")
else(ENABLE_PHDF5)
message(STATUS "Using HDF5 non-scalable serial I/O code paths")
endif(ENABLE_PHDF5)
if(HAVE_MPI AND NOT ENABLE_PHDF5)
message(
WARNING
"MPI builds may have performance loss by not using parallel HDF5! (Safe to ignore for workstation builds).")
endif()
if(CMAKE_BUILD_TYPE AND HDF5_LIBRARIES_DEBUG)
if(CMAKE_BUILD_TYPE MATCHES DEBUG)
set(HDF5_LIBRARIES ${HDF5_LIBRARIES_DEBUG})
else()
set(HDF5_LIBRARIES ${HDF5_LIBRARIES_RELEASE})
endif()
endif()
add_library(IO::HDF5 INTERFACE IMPORTED)
target_include_directories(IO::HDF5 INTERFACE "${HDF5_INCLUDE_DIR}")
target_compile_definitions(IO::HDF5 INTERFACE "H5_USE_110_API")
target_link_libraries(IO::HDF5 INTERFACE "${HDF5_LIBRARIES}")
if(ENABLE_PHDF5)
target_compile_definitions(IO::HDF5 INTERFACE "ENABLE_PHDF5")
endif(ENABLE_PHDF5)
else(HDF5_FOUND)
message(FATAL_ERROR "HDF5 not found. Set HDF5_ROOT")
endif(HDF5_FOUND)
#-------------------------------------------------------------------
# set up libboost library, header only
#-------------------------------------------------------------------
if(CMAKE_VERSION VERSION_LESS 3.30.0)
set(Boost_NO_BOOST_CMAKE on)
find_package(Boost 1.61.0 REQUIRED)
else()
find_package(Boost 1.70.0 CONFIG REQUIRED headers)
endif()
if(Boost_FOUND)
target_compile_definitions(Boost::boost INTERFACE "HAVE_LIBBOOST")
message(STATUS "Setting Boost_INCLUDE_DIRS=${Boost_INCLUDE_DIRS}")
else()
message(FATAL_ERROR "Need boost 1.61.0 or higher. Set BOOST_ROOT")
endif()
#-------------------------------------------------------------------
# set up CUDA compiler options and libraries
#-------------------------------------------------------------------
set(HAVE_CUDA 0)
if(ENABLE_CUDA AND NOT QMC_CUDA2HIP)
if(NOT DEFINED CMAKE_CUDA_STANDARD)
set(CMAKE_CUDA_STANDARD 17)
endif()
set(CMAKE_CUDA_STANDARD_REQUIRED TRUE)
set(CMAKE_CUDA_EXTENSIONS OFF)
# CMAKE_CUDA_STANDARD doesn't affect nvcc detection and using unsupported compilers may choke the detection.
# This happens when Clang default to C++17. Setting CMAKE_CUDA_FLAGS directly works around the issue.
# but CUDA_FLAGS in flags.make may contain -std=c++17 twice with no harm.
set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -std=c++${CMAKE_CUDA_STANDARD}")
set(CMAKE_CUDA_HOST_COMPILER
${CMAKE_CXX_COMPILER}
CACHE STRING "nvcc host compiler passed via -ccbin")
if(NOT CMAKE_CUDA_FLAGS MATCHES "allow-unsupported-compiler")
set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} --allow-unsupported-compiler")
endif()
if(NOT DEFINED CMAKE_CUDA_ARCHITECTURES)
string(REPLACE "sm_" "" CUDA_ARCH_NUMBERS "${QMC_GPU_ARCHS}")
set(CMAKE_CUDA_ARCHITECTURES ${CUDA_ARCH_NUMBERS})
endif()
enable_language(CUDA)
if(ENABLE_CUDA)
include(TestCUDAHostCompatibility)
endif()
find_package(CUDAToolkit 11.0 REQUIRED)
if(NOT TARGET CUDA::cublas)
message(
FATAL_ERROR
"Found an incomplete CUDA toolkit installation, target CUDA::cublas not found. "
"This often happens when CMake failed in recognizing the NVHPC internal CUDA toolkit with libcublas. "
"Set CMAKE_CUDA_COMPILER to the full path of nvcc from a complete CUDA toolkit installation.")
endif()
# Automatically set the default NVCC flags
set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -Drestrict=__restrict__ -DNO_CUDA_MAIN")
if(QMC_COMPLEX)
set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -DQMC_COMPLEX=${QMC_COMPLEX}")
endif()
set(HAVE_CUDA 1)
message("Project CUDA_FLAGS: ${CMAKE_CUDA_FLAGS}")
endif()
if(USE_NVTX_API AND NOT QMC_CUDA2HIP)
message(STATUS "Enabling use of CUDA NVTX APIs")
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})
else()
message(STATUS "CUDA NVTX APIs disabled")
endif(USE_NVTX_API AND NOT QMC_CUDA2HIP)
#-------------------------------------------------------------------
# set up ROCM compiler options and libraries
#-------------------------------------------------------------------
if(ENABLE_ROCM)
enable_language(HIP)
set(CMAKE_HIP_LINKER_PREFERENCE_PROPAGATES 0)
if(DEFINED ROCM_ROOT)
message(STATUS "Using ROCM_ROOT: ${ROCM_ROOT}")
# explicit ROCM_ROOT takes precedence
list(PREPEND CMAKE_PREFIX_PATH ${ROCM_ROOT})
elseif(CMAKE_HIP_COMPILER_ROCM_ROOT)
list(PREPEND CMAKE_PREFIX_PATH ${CMAKE_HIP_COMPILER_ROCM_ROOT})
endif()
# use hip package to supply the hip runtime for CXX source code.
find_package(hip CONFIG)
if(NOT hip_FOUND)
message(
FATAL_ERROR
"The HIP runtime library cmake configure file hip-config.cmake cannot be found! "
"This happens when the ROCm installation cannot be found by CMake. "
"Rerun cmake with -DROCM_ROOT=<your ROCm installation root directory> added.")
endif()
find_package(hipblas CONFIG REQUIRED)
find_package(rocsolver CONFIG REQUIRED)
find_package(rocthrust CONFIG REQUIRED)
# architecture flags
if(DEFINED HIP_ARCH)
unset(HIP_ARCH CACHE)
message(
FATAL_ERROR
"HIP_ARCH option has been removed. Use -DCMAKE_HIP_ARCHITECTURES=gfx90a if -DHIP_ARCH=gfx90a was used.")
endif()
if(NOT DEFINED CMAKE_HIP_ARCHITECTURES)
set(CMAKE_HIP_ARCHITECTURES ${QMC_GPU_ARCHS})
endif()
set(CMAKE_HIP_FLAGS "${CMAKE_HIP_FLAGS} -fPIC -ffast-math --gpu-max-threads-per-block=256")
# warning suppression
set(CMAKE_HIP_FLAGS "${CMAKE_HIP_FLAGS} -Wno-vla -Wno-deprecated-declarations -Wno-unused-command-line-argument")
if(NOT DEFINED ROCM_ROOT)
list(PREPEND CMAKE_PREFIX_PATH ${CMAKE_HIP_COMPILER_ROCM_ROOT})
endif()
if(BUILD_AFQMC)
find_package(rocrand CONFIG REQUIRED)
# connect ROCm shipped libraries
add_library(ROCM::libraries INTERFACE IMPORTED)
# temporarily put rocsolver rocrand here for convenience, should be moved to Platforms.
target_link_libraries(ROCM::libraries INTERFACE roc::rocsolver roc::rocrand)
endif()
message("Project HIP_FLAGS: ${CMAKE_HIP_FLAGS}")
option(QMC_DISABLE_HIP_HOST_REGISTER "Disable hipHostRegister for pinning host memory" ON)
endif(ENABLE_ROCM)
if(USE_NVTX_API AND QMC_CUDA2HIP)
message(STATUS "Enabling use of ROCm rocTX APIs")
find_library(
ROCTX_API_LIB NAME libroctx64.so
PATH_SUFFIXES lib lib64)
if(NOT ROCTX_API_LIB)
message(FATAL_ERROR "USE_ROCTX_API set but ROCTX_API_LIB not found")
endif(NOT ROCTX_API_LIB)
message("ROCm rocTX library: ${ROCTX_API_LIB}")
link_libraries(${ROCTX_API_LIB})
else()
message(STATUS "ROCm rocTX APIs disabled")
endif(USE_NVTX_API AND QMC_CUDA2HIP)
#-------------------------------------------------------------------
# set up AFQMC-specific HIP compiler options
#-------------------------------------------------------------------
if(BUILD_AFQMC_HIP)
if(NOT ENABLE_ROCM)
message(FATAL_ERROR "ROCM is required to use HIP. Please set ENABLE_ROCM=ON.")
endif()
find_package(hipsparse CONFIG REQUIRED)
add_library(HIP::HIP INTERFACE IMPORTED)
# temporarily put hipsparse hipblas here for convenience, should be moved to Platforms.
target_link_libraries(HIP::HIP INTERFACE roc::hipsparse roc::hipblas)
target_compile_definitions(HIP::HIP INTERFACE "BUILD_AFQMC_HIP")
# FindHIP sets HIP_PLATFORM to amd or nvcc
message(STATUS "FindHIP determined HIP_PLATFORM is ${HIP_PLATFORM}.")
if(HIP_PLATFORM STREQUAL "amd")
target_compile_definitions(HIP::HIP INTERFACE "__HIP_PLATFORM_AMD__")
elseif(HIP_PLATFORM STREQUAL "nvcc")
target_compile_definitions(HIP::HIP INTERFACE "__HIP_PLATFORM_NVIDIA__")
else()
message(FATAL_ERROR "Unknown HIP platform ${HIP_PLATFORM} only support 'amd' or 'nvcc'")
endif()
endif(BUILD_AFQMC_HIP)
#-------------------------------------------------------------------
# set up SYCL compiler options and libraries
#-------------------------------------------------------------------
if(ENABLE_SYCL)
if(NOT "x${CMAKE_CXX_COMPILER_ID}" STREQUAL "xIntelLLVM")
message(FATAL_ERROR "QMCPACK only supports SYCL with LLVM-based Intel oneAPI compiler (icpx).")
endif()
if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 2023.0)
message(FATAL_ERROR "Requires Intel oneAPI 2023.0 or higher!")
endif()
add_library(SYCL::host INTERFACE IMPORTED)
add_library(SYCL::device INTERFACE IMPORTED)
find_package(
IntelDPCPP
REQUIRED
CONFIGS
IntelDPCPPConfig-modified.cmake
PATHS
${PROJECT_CMAKE}
NO_DEFAULT_PATH)
target_link_libraries(SYCL::host INTERFACE OneAPI::DPCPP-host)
target_link_libraries(SYCL::device INTERFACE OneAPI::DPCPP-device)
if(TARGET MKL::sycl)
target_link_libraries(MKL::sycl INTERFACE OneAPI::DPCPP-host)
endif()
endif(ENABLE_SYCL)
#--------------------------------------------------------------------
# Resolve Vendor(CUDA/HIP/SYCL) and OpenMP runtime incompatibilities
#--------------------------------------------------------------------
# Some OpenMP offload runtime libraries have composibility issue with vendor native ones.
# A workaround is making the vendor native runtime responsible for memory allocations and OpenMP associate/disassocate them.
set(QMC_OFFLOAD_MEM_ASSOCIATED_DEFAULT OFF)
if(ENABLE_OFFLOAD)
# Known issue HIP<5.5 https://github.com/ROCm/aomp/issues/253
message("check ${COMPILER} ${QMC_CUDA2HIP} ${hip_VERSION}")
if(${COMPILER} MATCHES "Clang" AND QMC_CUDA2HIP AND hip_VERSION VERSION_LESS "5.5")
set(QMC_OFFLOAD_MEM_ASSOCIATED_DEFAULT ON)
endif()
endif()
cmake_dependent_option(QMC_OFFLOAD_MEM_ASSOCIATED "Manage OpenMP memory allocations via the vendor runtime"
${QMC_OFFLOAD_MEM_ASSOCIATED_DEFAULT} "ENABLE_OFFLOAD;ENABLE_CUDA" OFF)
#-------------------------------------------------------------------
# set up VTune ittnotify library
#-------------------------------------------------------------------
if(USE_VTUNE_API)
message(STATUS "Enabling use of VTune ittnotify APIs")
find_path(
VTUNE_ITTNOTIFY_INCLUDE_DIR ittnotify.h
HINTS ${VTUNE_ROOT} $ENV{VTUNE_ROOT}
PATH_SUFFIXES include REQUIRED)
message(STATUS "Found VTUNE_ITTNOTIFY_INCLUDE_DIR ${VTUNE_ITTNOTIFY_INCLUDE_DIR}")
find_library(
VTUNE_ITTNOTIFY_LIBRARY ittnotify
HINTS ${VTUNE_ROOT} $ENV{VTUNE_ROOT}
PATH_SUFFIXES lib64 lib REQUIRED)
message(STATUS "Found VTUNE_ITTNOTIFY_LIBRARY ${VTUNE_ITTNOTIFY_LIBRARY}")
include_directories(${VTUNE_ITTNOTIFY_INCLUDE_DIR})
link_libraries(${VTUNE_ITTNOTIFY_LIBRARY})
if(USE_VTUNE_TASKS)
message(STATUS "VTune ittnotify tasks enabled")
endif()
else()
message(STATUS "VTune ittnotify APIs disabled")
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()
if(BUILD_AFQMC AND NOT APPLE)
link_libraries("rt")
endif()
######################################################################
# All the settings related to building QMCPACK are complete
######################################################################
#include build/src
include_directories(${qmcpack_BINARY_DIR}/src)
#include qmcpack/src
include_directories(${PROJECT_SOURCE_DIR}/src)
#-------------------------------------------------------------------
# add definitions DO NOT EXPAND
#-------------------------------------------------------------------
add_definitions(-DHAVE_CONFIG_H -DADD_)
#-------------------------------------------------------------------
# qmcpack.settings
#-------------------------------------------------------------------
execute_process(
COMMAND hostname
OUTPUT_VARIABLE QMC_HOSTNAME
OUTPUT_STRIP_TRAILING_WHITESPACE)
configure_file(${qmcpack_SOURCE_DIR}/src/qmcpack.settings ${qmcpack_BINARY_DIR}/bin/qmcpack.settings)
install(FILES ${qmcpack_BINARY_DIR}/bin/qmcpack.settings DESTINATION bin)
#-------------------------------------------------------------------
# FLAGS at the project level
#-------------------------------------------------------------------
#this might be redundant but maybe not in all CMake versions.
string(TOUPPER "${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)
#-------------------------------------------------------------------
# Git information (see src/CMakeLists.txt for the
# command to get repository information)
#-------------------------------------------------------------------
find_package(Git)
if(GIT_FOUND AND EXISTS "${qmcpack_SOURCE_DIR}/.git")
set(IS_GIT_PROJECT 1)
endif()
# set up config.h
configure_file(${qmcpack_SOURCE_DIR}/src/config.h.cmake.in ${qmcpack_BINARY_DIR}/src/config.h)
######################################################################
# Testing related settings
######################################################################
# The following option disables the extremely slow setup of full system run tests
# This is a developer option