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CMakeLists.txt
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CMakeLists.txt
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cmake_minimum_required (VERSION 3.5)
project (cint C)
set(cint_VERSION_MAJOR "6")
set(cint_VERSION_MINOR "1")
set(cint_VERSION_PATCH "1")
set(cint_VERSION_TWEAK "0")
set(cint_VERSION "${cint_VERSION_MAJOR}.${cint_VERSION_MINOR}.${cint_VERSION_PATCH}")
set(cint_SOVERSION "${cint_VERSION_MAJOR}")
if ("${CMAKE_BUILD_TYPE}" STREQUAL "")
set(CMAKE_BUILD_TYPE RELWITHDEBINFO)
message("Build type RELWITHDEBINFO")
else()
message("Build type ${CMAKE_BUILD_TYPE}")
endif()
set(CMAKE_VERBOSE_MAKEFILE OFF)
option(BUILD_MARCH_NATIVE "gcc flag -march=native" off)
if (BUILD_MARCH_NATIVE)
include(CheckCCompilerFlag)
CHECK_C_COMPILER_FLAG("-march=native" COMPILER_SUPPORTS_MARCH_NATIVE)
if(COMPILER_SUPPORTS_MARCH_NATIVE)
if ("${CMAKE_C_COMPILER_ID}" STREQUAL "Intel")
message("Add CFLAGS -march=native -unroll-aggressive")
set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -unroll-aggressive -ipo")
set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -fno-math-errno")
else()
message("Add CFLAGS -march=native -ftree-vectorize")
set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -march=native -funroll-loops -ftree-vectorize")
set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -fno-math-errno")
endif()
endif()
endif()
#set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -g -O2 -DNDEBUG")
cmake_policy(SET CMP0042 NEW)
include(GNUInstallDirs)
#set(CMAKE_INCLUDE_CURRENT_DIR ON)
list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/cmake")
find_package(QUADMATH)
if(QUADMATH_FOUND)
set(HAVE_QUADMATH_H 1 CACHE INTERNAL "Have QUADMATH")
endif()
if(${CMAKE_MAJOR_VERSION}.${CMAKE_MINOR_VERSION} VERSION_GREATER 3.12)
cmake_policy(SET CMP0075 NEW)
endif()
include(CheckFunctionExists)
set(CMAKE_REQUIRED_INCLUDES math.h)
set(CMAKE_REQUIRED_LIBRARIES m)
check_function_exists(expl HAVE_EXPL)
check_function_exists(sqrtl HAVE_SQRTL)
#set(CMAKE_REQUIRED_INCLUDES quadmath.h)
#set(CMAKE_REQUIRED_LIBRARIES quadmath)
#check_function_exists(fabsq HAVE_QUADMATH_H)
configure_file(
"${PROJECT_SOURCE_DIR}/src/cint_config.h.in"
"${PROJECT_BINARY_DIR}/src/cint_config.h")
configure_file(
"${PROJECT_SOURCE_DIR}/include/cint.h.in"
"${PROJECT_BINARY_DIR}/include/cint.h")
set(cintSrc
src/c2f.c src/cart2sph.c src/cint1e.c src/cint2e.c src/cint_bas.c
src/fblas.c src/g1e.c src/g2e.c src/misc.c src/optimizer.c
src/fmt.c src/rys_wheeler.c src/eigh.c src/rys_roots.c src/find_roots.c
src/cint2c2e.c src/g2c2e.c src/cint3c2e.c src/g3c2e.c
src/cint3c1e.c src/g3c1e.c src/breit.c
src/cint1e_a.c src/cint3c1e_a.c
src/cint1e_grids.c src/g1e_grids.c
src/autocode/breit1.c src/autocode/dkb.c src/autocode/gaunt1.c
src/autocode/grad1.c src/autocode/grad2.c src/autocode/hess.c
src/autocode/int3c1e.c src/autocode/int3c2e.c src/autocode/intor1.c
src/autocode/intor2.c src/autocode/intor3.c src/autocode/intor4.c
src/autocode/deriv3.c src/autocode/int1e_grids1.c
src/autocode/deriv4.c src/autocode/lresc.c)
#option(WITH_RANGE_COULOMB "Range separated Coulomb" on)
if(WITH_RANGE_COULOMB)
# defined in cint_config.h
# add_definitions(-DWITH_RANGE_COULOMB)
# message("Enabled WITH_RANGE_COULOMB")
endif(WITH_RANGE_COULOMB)
if(WITH_POLYNOMIAL_FIT)
set(cintSrc ${cintSrc} src/polyfits.c src/sr_rys_polyfits.c)
add_definitions(-DWITH_POLYNOMIAL_FIT)
message("Enabled WITH_POLYNOMIAL_FIT")
endif(WITH_POLYNOMIAL_FIT)
if(WITH_COULOMB_ERF)
message("WITH_COULOMB_ERF is deprecated since v6.0")
endif(WITH_COULOMB_ERF)
if(WITH_F12)
set(cintSrc ${cintSrc} src/g2e_f12.c src/stg_roots.c src/cint2e_f12.c)
add_definitions(-DWITH_F12)
message("Enabled WITH_F12")
endif(WITH_F12)
# Gaussian type geminal code are incorrect
if(WITH_GTG)
# set(cintSrc ${cintSrc} src/g2e_gtg.c src/cint2e_gtg.c src/cint3c2e_gtg.c
# src/cint2c2e_gtg.c)
# add_definitions(-DWITH_GTG)
# message("Enabled WITH_GTG. Note there are bugs in gtg type integrals")
message("WITH_GTG is deprecated since v6.0")
endif(WITH_GTG)
if(WITH_4C1E)
set(cintSrc ${cintSrc} src/cint4c1e.c src/g4c1e.c)
message("Enabled WITH_4C1E. Note there are bugs in 4c1e integral functions")
endif(WITH_4C1E)
if(PYPZPX)
add_definitions(-DPYPZPX)
message("P orbitals convention (py, pz, px)")
else()
message("P orbitals convention (px, py, pz)")
endif(PYPZPX)
if(MIN_EXPCUTOFF)
message("Minimal cutoff in exponent for integral screening ${MIN_EXPCUTOFF}")
add_definitions(-DMIN_EXPCUTOFF=${MIN_EXPCUTOFF})
endif()
if(KEEP_GOING)
message("Do not trigger hard exit for numerical issues in Rys quadrature")
add_definitions(-DKEEP_GOING)
endif()
option(WITH_FORTRAN "Fortran interface" on)
if(WITH_FORTRAN)
add_definitions(-DWITH_FORTRAN)
message("Enable Fortran interface")
else()
message("Exclude Fortran interface")
endif(WITH_FORTRAN)
option(WITH_CINT2_INTERFACE "Old libcint (version 2) interface" on)
if(WITH_CINT2_INTERFACE)
add_definitions(-DWITH_CINT2_INTERFACE)
message("Enable old cint (version 2) interface")
else()
message("Exclude old cint (version 2) interface")
endif(WITH_CINT2_INTERFACE)
option(BUILD_SHARED_LIBS "build shared libraries" 1)
option(ENABLE_EXAMPLE "build examples" 0)
option(ENABLE_TEST "build tests" 0)
option(ENABLE_STATIC "Enforce static library build" 0)
if(QUICK_TEST)
set(RUN_QUICK_TEST --quick)
endif()
if(ENABLE_STATIC)
set(BUILD_SHARED_LIBS 0)
endif()
set(CintHeaders
${PROJECT_SOURCE_DIR}/include/cint_funcs.h
${PROJECT_BINARY_DIR}/include/cint.h)
add_library(cint ${cintSrc})
target_include_directories(cint
PUBLIC
$<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/include>
$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>
PRIVATE
${PROJECT_BINARY_DIR}/src
${PROJECT_SOURCE_DIR}/src
)
set_target_properties(cint PROPERTIES
VERSION ${cint_VERSION}
SOVERSION ${cint_SOVERSION}
LIBRARY_OUTPUT_DIRECTORY ${PROJECT_BINARY_DIR})
if(QUADMATH_FOUND)
target_link_libraries(cint quadmath)
endif()
target_link_libraries(cint "-lm")
install(TARGETS cint DESTINATION "${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}" COMPONENT "lib")
install(FILES ${CintHeaders} DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_INCLUDEDIR} COMPONENT "dev")
if(ENABLE_EXAMPLE)
enable_language(Fortran)
find_package(OpenMP)
if(OPENMP_FOUND)
set(HAVE_OPENMP 1)
else ()
set(OpenMP_C_FLAGS " ")
endif()
add_subdirectory(examples)
endif()
if(BUILD_SHARED_LIBS AND ENABLE_TEST)
find_package(PythonInterp)
message(STATUS "Found python ${PYTHON_EXECUTABLE}")
if(PYTHONINTERP_FOUND)
enable_testing()
add_test(NAME cinttest
COMMAND ${PYTHON_EXECUTABLE} ${PROJECT_SOURCE_DIR}/testsuite/test_cint.py ${RUN_QUICK_TEST})
add_test(NAME cint3c2etest
COMMAND ${PYTHON_EXECUTABLE} ${PROJECT_SOURCE_DIR}/testsuite/test_3c2e.py ${RUN_QUICK_TEST})
endif()
endif()
include(CPackComponent)
set(CPACK_PACKAGE_CHECKSUM "SHA512")
set(CPACK_GENERATOR "DEB")
set(CPACK_DEBIAN_COMPRESSION_TYPE "xz")
set(CPACK_PACKAGE_VENDOR "Qiming @sunqm Sun")
set(CPACK_PACKAGE_CONTACT "https://github.com/sunqm/libcint")
set(CPACK_PACKAGE_HOMEPAGE_URL "https://github.com/sunqm/libcint")
set(CPACK_RESOURCE_FILE_LICENSE "${PROJECT_SOURCE_DIR}/LICENSE")
set(CPACK_RESOURCE_FILE_README "${PROJECT_SOURCE_DIR}/README.rst")
set(CPACK_PACKAGE_DESCRIPTION_FILE "${PROJECT_SOURCE_DIR}/doc/libcint.CPack.txt")
set(CPACK_PACKAGE_VERSION_MAJOR "${cint_VERSION_MAJOR}")
set(CPACK_PACKAGE_VERSION_MINOR "${cint_VERSION_MINOR}")
set(CPACK_PACKAGE_VERSION_PATCH "${cint_VERSION_PATCH}")
set(CPACK_PACKAGE_VERSION_TWEAK "${cint_VERSION_TWEAK}")
set(CPACK_COMPONENTS_GROUPING "IGNORE")
set(CPACK_MONOLITHIC_INSTALL OFF)
set(CPACK_DEB_COMPONENT_INSTALL ON)
set(CPACK_RPM_COMPONENT_INSTALL ON)
set(CPACK_NSIS_COMPONENT_INSTALL ON)
set("CPACK_DEBIAN_LIB_PACKAGE_NAME" "libcint")
set("CPACK_DEBIAN_DEV_PACKAGE_NAME" "${CPACK_DEBIAN_LIB_PACKAGE_NAME}-dev")
set(CPACK_DEBIAN_LIB_PACKAGE_DEPENDS "libopenblas0-pthread")
set(CPACK_DEBIAN_DEV_PACKAGE_DEPENDS "${CPACK_DEBIAN_LIB_PACKAGE_NAME},libopenblas-pthread-dev")
if(HAVE_QUADMATH)
set(CPACK_DEBIAN_LIB_PACKAGE_DEPENDS "${CPACK_DEBIAN_LIB_PACKAGE_DEPENDS},libquadmath0")
endif()
set(CPACK_COMPONENTS_GROUPING "IGNORE")
include(CPack)