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CMakeLists.txt
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cmake_minimum_required(VERSION 3.20)
option(BUILD_PHPHCALC_LIB "Option to build phph calculation module" OFF)
option(BUILD_PHONONCALC_LIB "Option to build phonon calculation module" OFF)
option(BUILD_RECGRID_LIB "Option to build reciprocal space grid module" OFF)
option(BUILD_GRIDSYS_LIB "Option to build gridsys module" OFF)
option(PHONO3PY_WITH_Fortran "enable fortran interface" OFF)
option(PHONO3PY_USE_OMP "Option to search OpenMP library" ON)
option(PHONO3PY_USE_MTBLAS "Use multithread BLAS if it exists" ON)
option(PHONO3PY_WITH_TESTS "build unit tests" OFF)
option(BUILD_SHARED_LIBS "Option to build shared library" OFF)
option(BUILD_WITHOUT_LAPACKE "Option to build without LAPACKE" ON)
if(PHONO3PY_WITH_Fortran)
enable_language(Fortran)
set(BUILD_GRIDSYS_LIB ON)
endif()
if(PHONO3PY_WITH_TESTS)
set(BUILD_SHARED_LIBS ON)
set(BUILD_GRIDSYS_LIB ON)
endif()
if((NOT BUILD_PHPHCALC_LIB)
AND (NOT BUILD_PHONONCALC_LIB)
AND (NOT BUILD_GRIDSYS_LIB))
set(BUILD_NANOBIND_MODULE ON)
message(STATUS "Build nanobind module of ${SKBUILD_PROJECT_NAME}")
else()
set(BUILD_NANOBIND_MODULE OFF)
endif()
if(BUILD_NANOBIND_MODULE)
set(CMAKE_POSITION_INDEPENDENT_CODE ON)
project(${SKBUILD_PROJECT_NAME})
set(DEV_MODULE Development.Module)
find_package(
Python 3.8 REQUIRED
COMPONENTS Interpreter ${DEV_MODULE}
OPTIONAL_COMPONENTS Development.SABIModule)
else()
project(phono3py C)
set(CMAKE_MACOSX_RPATH 1)
set(CMAKE_C_FLAGS_RELEASE "-Wall -O2")
set(CMAKE_C_FLAGS_DEBUG "-g -DLAGWARNING -DTHMWARNING")
# Version numbers
file(READ ${PROJECT_SOURCE_DIR}/phono3py/version.py version_file)
string(REGEX MATCH "__version__.*([0-9]+)[.]([0-9]+)[.]([0-9]+)"
phono3py_version ${version_file})
set(MAJOR_VERSION ${CMAKE_MATCH_1})
set(MINOR_VERSION ${CMAKE_MATCH_2})
set(MICRO_VERSION ${CMAKE_MATCH_3})
set(SERIAL "${MAJOR_VERSION}.${MINOR_VERSION}.${MICRO_VERSION}")
set(SOSERIAL "1")
include(GNUInstallDirs)
endif()
if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
set(CMAKE_BUILD_TYPE
Release
CACHE STRING "Choose the type of build." FORCE)
set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
"MinSizeRel" "RelWithDebInfo")
endif()
message(STATUS "Build type: ${CMAKE_BUILD_TYPE}")
message(STATUS "CMAKE_SYSTEM_PREFIX_PATH: ${CMAKE_SYSTEM_PREFIX_PATH}")
if((NOT BUILD_WITHOUT_LAPACKE)
AND USE_CONDA_PATH
AND DEFINED ENV{CONDA_PREFIX})
message(STATUS "$ENV{CONDA_PREFIX}")
set(CMAKE_MODULE_PATH $ENV{CONDA_PREFIX})
set(MY_INCLUDES $ENV{CONDA_PREFIX}/include ${PROJECT_SOURCE_DIR}/c)
link_directories($ENV{CONDA_PREFIX}/lib)
else()
set(MY_INCLUDES ${PROJECT_SOURCE_DIR}/c)
endif()
if(PHONO3PY_USE_OMP)
message(STATUS "Find OpenMP library")
find_package(OpenMP)
if(OpenMP_FOUND)
message(STATUS "OpenMP libs: ${OpenMP_C_LIBRARIES}")
message(STATUS "OpenMP flags: ${OpenMP_C_FLAGS}")
endif()
else()
message(STATUS "OpenMP is not used.")
set(OpenMP_FOUND OFF) # cmake-lint: disable=C0103
endif()
if(BUILD_PHPHCALC_LIB
OR BUILD_PHONONCALC_LIB
OR BUILD_NANOBIND_MODULE
AND (NOT BUILD_WITHOUT_LAPACKE))
find_package(BLAS REQUIRED) # set BLAS_LIBRARIES
if(BLAS_FOUND)
message(STATUS "BLAS libs: ${BLAS_LIBRARIES}")
message(STATUS "BLAS flags: ${BLAS_LINKER_FLAGS}")
endif()
find_package(LAPACK REQUIRED) # set LAPACK_LIBRARIES
if(LAPACK_FOUND)
message(STATUS "LAPACK libs: ${LAPACK_LIBRARIES}")
message(STATUS "LAPACK flags: ${LAPACK_LINKER_FLAGS}")
endif()
if(BLAS_LIBRARIES MATCHES "libmkl")
message(STATUS "MKL detected.")
if(PHONO3PY_USE_MTBLAS)
message(
STATUS "Set C-macro MULTITHREADED_BLAS to avoid nested OpenMP calls."
)
endif()
endif()
if(BLAS_LIBRARIES MATCHES "libopenblas")
message(STATUS "OpenBLAS detected.")
if(PHONO3PY_USE_MTBLAS)
message(
STATUS "Set C-macro MULTITHREADED_BLAS to avoid nested OpenMP calls."
)
endif()
endif()
endif()
# ###################################################################################
# Reciprocal space grid library #
# ###################################################################################
if(BUILD_RECGRID_LIB
OR BUILD_PHPHCALC_LIB
OR BUILD_NANOBIND_MODULE)
# Source code
set(SOURCES_RECGRID
${PROJECT_SOURCE_DIR}/c/bzgrid.c ${PROJECT_SOURCE_DIR}/c/grgrid.c
${PROJECT_SOURCE_DIR}/c/lagrid.c ${PROJECT_SOURCE_DIR}/c/snf3x3.c
${PROJECT_SOURCE_DIR}/c/recgrid.c)
if(BUILD_SHARED_LIBS)
# Shared library
add_library(recgrid_lib SHARED ${SOURCES_RECGRID})
else()
# Static link library
add_library(recgrid_lib STATIC ${SOURCES_RECGRID})
endif()
if(NOT BUILD_NANOBIND_MODULE)
if(BUILD_SHARED_LIBS)
set_property(TARGET recgrid_lib PROPERTY VERSION ${SERIAL})
set_property(TARGET recgrid_lib PROPERTY SOVERSION ${SOSERIAL})
install(TARGETS recgrid_lib LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
else()
set_property(TARGET recgrid_lib PROPERTY VERSION ${SERIAL})
set_property(TARGET recgrid_lib PROPERTY SOVERSION ${SOSERIAL})
set_property(TARGET recgrid_lib PROPERTY OUTPUT_NAME recgrid_lib)
install(TARGETS recgrid_lib ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
# Header file
install(FILES ${PROJECT_SOURCE_DIR}/c/recgrid.h
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
endif()
endif()
# ###################################################################################
# Ph-ph calculation library #
# ###################################################################################
if(BUILD_PHPHCALC_LIB OR BUILD_NANOBIND_MODULE)
# Source code
set(SOURCES_PHPHCALC
${PROJECT_SOURCE_DIR}/c/collision_matrix.c
${PROJECT_SOURCE_DIR}/c/fc3.c
${PROJECT_SOURCE_DIR}/c/imag_self_energy_with_g.c
${PROJECT_SOURCE_DIR}/c/interaction.c
${PROJECT_SOURCE_DIR}/c/isotope.c
${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
${PROJECT_SOURCE_DIR}/c/phono3py.c
${PROJECT_SOURCE_DIR}/c/funcs.c
${PROJECT_SOURCE_DIR}/c/pp_collision.c
${PROJECT_SOURCE_DIR}/c/real_self_energy.c
${PROJECT_SOURCE_DIR}/c/real_to_reciprocal.c
${PROJECT_SOURCE_DIR}/c/reciprocal_to_normal.c
${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
${PROJECT_SOURCE_DIR}/c/triplet.c
${PROJECT_SOURCE_DIR}/c/triplet_grid.c
${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
if(BUILD_SHARED_LIBS)
# Shared library
add_library(phphcalc_lib SHARED ${SOURCES_PHPHCALC})
if(BUILD_WITHOUT_LAPACKE)
if(OpenMP_FOUND)
target_link_libraries(phphcalc_lib PRIVATE recgrid_lib
OpenMP::OpenMP_C)
else()
target_link_libraries(phphcalc_lib PRIVATE recgrid_lib)
endif()
target_compile_definitions(phphcalc_lib PRIVATE NO_INCLUDE_LAPACKE
THM_EPSILON=1e-10)
else()
if(OpenMP_FOUND)
target_link_libraries(
phphcalc_lib PRIVATE recgrid_lib BLAS::BLAS LAPACK::LAPACK
OpenMP::OpenMP_C)
else()
target_link_libraries(phphcalc_lib PRIVATE recgrid_lib BLAS::BLAS
LAPACK::LAPACK)
endif()
if(BLAS_LIBRARIES MATCHES "libmkl")
if(PHONO3PY_USE_MTBLAS)
target_compile_definitions(
phphcalc_lib PRIVATE MKL_BLAS MULTITHREADED_BLAS
THM_EPSILON=1e-10)
else()
target_compile_definitions(phphcalc_lib
PRIVATE MKL_BLAS THM_EPSILON=1e-10)
endif()
endif()
if(BLAS_LIBRARIES MATCHES "libopenblas")
if(PHONO3PY_USE_MTBLAS)
target_compile_definitions(
phphcalc_lib PRIVATE MULTITHREADED_BLAS THM_EPSILON=1e-10)
else()
target_compile_definitions(phphcalc_lib
PRIVATE THM_EPSILON=1e-10)
endif()
endif()
endif()
target_include_directories(phphcalc_lib PRIVATE ${MY_INCLUDES})
else()
# Static link library
add_library(phphcalc_lib STATIC ${SOURCES_PHPHCALC})
if(BUILD_WITHOUT_LAPACKE)
if(OpenMP_FOUND)
target_link_libraries(phphcalc_lib recgrid_lib OpenMP::OpenMP_C)
else()
target_link_libraries(phphcalc_lib recgrid_lib)
endif()
target_compile_definitions(phphcalc_lib PRIVATE NO_INCLUDE_LAPACKE
THM_EPSILON=1e-10)
else()
if(OpenMP_FOUND)
target_link_libraries(phphcalc_lib recgrid_lib BLAS::BLAS
LAPACK::LAPACK OpenMP::OpenMP_C)
else()
target_link_libraries(phphcalc_lib recgrid_lib BLAS::BLAS
LAPACK::LAPACK)
endif()
if(BLAS_LIBRARIES MATCHES "libmkl")
if(PHONO3PY_USE_MTBLAS)
target_compile_definitions(
phphcalc_lib PRIVATE MKL_BLAS MULTITHREADED_BLAS
THM_EPSILON=1e-10)
else()
target_compile_definitions(phphcalc_lib
PRIVATE MKL_BLAS THM_EPSILON=1e-10)
endif()
endif()
if(BLAS_LIBRARIES MATCHES "libopenblas")
if(PHONO3PY_USE_MTBLAS)
target_compile_definitions(
phphcalc_lib PRIVATE MULTITHREADED_BLAS THM_EPSILON=1e-10)
else()
target_compile_definitions(phphcalc_lib
PRIVATE THM_EPSILON=1e-10)
endif()
endif()
endif()
target_include_directories(phphcalc_lib PRIVATE ${MY_INCLUDES})
endif()
if(NOT BUILD_NANOBIND_MODULE)
if(BUILD_SHARED_LIBS)
set_property(TARGET phphcalc_lib PROPERTY VERSION ${SERIAL})
set_property(TARGET phphcalc_lib PROPERTY SOVERSION ${SOSERIAL})
install(TARGETS phphcalc_lib LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
else()
set_property(TARGET phphcalc_lib PROPERTY VERSION ${SERIAL})
set_property(TARGET phphcalc_lib PROPERTY SOVERSION ${SOSERIAL})
set_property(TARGET phphcalc_lib PROPERTY OUTPUT_NAME phphcalc_lib)
install(TARGETS phphcalc_lib ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
# Header file
install(FILES ${PROJECT_SOURCE_DIR}/c/phono3py.h
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
endif()
endif()
# ###################################################################################
# Phonon calculation library #
# ###################################################################################
if(BUILD_PHONONCALC_LIB OR BUILD_NANOBIND_MODULE)
# Source code
set(SOURCES_PHONONCALC
${PROJECT_SOURCE_DIR}/c/dynmat.c ${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
${PROJECT_SOURCE_DIR}/c/phonon.c ${PROJECT_SOURCE_DIR}/c/phononcalc.c)
if(BUILD_SHARED_LIBS)
# Shared library
add_library(phononcalc_lib SHARED ${SOURCES_PHONONCALC})
if(BUILD_WITHOUT_LAPACKE)
if(OpenMP_FOUND)
target_link_libraries(phononcalc_lib OpenMP::OpenMP_C)
else()
target_link_libraries(phononcalc_lib)
endif()
target_compile_definitions(phononcalc_lib PRIVATE NO_INCLUDE_LAPACKE)
else()
if(OpenMP_FOUND)
target_link_libraries(phononcalc_lib BLAS::BLAS LAPACK::LAPACK
OpenMP::OpenMP_C)
else()
target_link_libraries(phononcalc_lib BLAS::BLAS LAPACK::LAPACK)
endif()
if(BLAS_LIBRARIES MATCHES "libmkl")
target_compile_definitions(phononcalc_lib PRIVATE MKL_BLAS
MULTITHREADED_BLAS)
endif()
if(BLAS_LIBRARIES MATCHES "libopenblas")
target_compile_definitions(phononcalc_lib PRIVATE MULTITHREADED_BLAS)
endif()
endif()
target_include_directories(phononcalc_lib PRIVATE ${MY_INCLUDES})
else()
# Static link library
add_library(phononcalc_lib STATIC ${SOURCES_PHONONCALC})
if(BUILD_WITHOUT_LAPACKE)
if(OpenMP_FOUND)
target_link_libraries(phononcalc_lib PRIVATE OpenMP::OpenMP_C)
else()
target_link_libraries(phononcalc_lib PRIVATE)
endif()
target_compile_definitions(phononcalc_lib PRIVATE NO_INCLUDE_LAPACKE)
else()
if(OpenMP_FOUND)
target_link_libraries(
phononcalc_lib PRIVATE BLAS::BLAS LAPACK::LAPACK
OpenMP::OpenMP_C)
else()
target_link_libraries(phononcalc_lib PRIVATE BLAS::BLAS
LAPACK::LAPACK)
endif()
if(BLAS_LIBRARIES MATCHES "libmkl")
target_compile_definitions(phononcalc_lib PRIVATE MKL_BLAS
MULTITHREADED_BLAS)
endif()
if(BLAS_LIBRARIES MATCHES "libopenblas")
target_compile_definitions(phononcalc_lib PRIVATE MULTITHREADED_BLAS)
endif()
endif()
target_include_directories(phononcalc_lib PRIVATE ${MY_INCLUDES})
endif()
if(NOT BUILD_NANOBIND_MODULE)
if(BUILD_SHARED_LIBS)
set_property(TARGET phononcalc_lib PROPERTY VERSION ${SERIAL})
set_property(TARGET phononcalc_lib PROPERTY SOVERSION ${SOSERIAL})
install(TARGETS phononcalc_lib
LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
else()
set_property(TARGET phononcalc_lib PROPERTY VERSION ${SERIAL})
set_property(TARGET phononcalc_lib PROPERTY SOVERSION ${SOSERIAL})
set_property(TARGET phononcalc_lib PROPERTY OUTPUT_NAME phononcalc_lib)
install(TARGETS phononcalc_lib
ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
# Header file
install(FILES ${PROJECT_SOURCE_DIR}/c/phononcalc.h
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
endif()
endif()
# ###################################################################################
# gridsys #
# ###################################################################################
if(BUILD_GRIDSYS_LIB)
# Source code
set(SOURCES_GRIDSYS
${PROJECT_SOURCE_DIR}/c/bzgrid.c
${PROJECT_SOURCE_DIR}/c/grgrid.c
${PROJECT_SOURCE_DIR}/c/gridsys.c
${PROJECT_SOURCE_DIR}/c/lagrid.c
${PROJECT_SOURCE_DIR}/c/niggli.c
${PROJECT_SOURCE_DIR}/c/funcs.c
${PROJECT_SOURCE_DIR}/c/snf3x3.c
${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
${PROJECT_SOURCE_DIR}/c/triplet.c
${PROJECT_SOURCE_DIR}/c/triplet_grid.c
${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
if(BUILD_SHARED_LIBS)
# Shared library
add_library(gridsys SHARED ${SOURCES_GRIDSYS})
if(OpenMP_FOUND)
target_link_libraries(gridsys PRIVATE OpenMP::OpenMP_C)
endif()
target_include_directories(gridsys PRIVATE ${MY_INCLUDES})
target_compile_definitions(gridsys PRIVATE THM_EPSILON=1e-10)
set_property(TARGET gridsys PROPERTY VERSION ${SERIAL})
set_property(TARGET gridsys PROPERTY SOVERSION ${SOSERIAL})
install(TARGETS gridsys LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
else()
# Static link library
add_library(gridsys_static STATIC ${SOURCES_GRIDSYS})
if(OpenMP_FOUND)
target_link_libraries(gridsys_static PRIVATE OpenMP::OpenMP_C)
endif()
target_include_directories(gridsys_static PRIVATE ${MY_INCLUDES})
target_compile_definitions(gridsys_static PRIVATE THM_EPSILON=1e-10)
set_property(TARGET gridsys_static PROPERTY VERSION ${SERIAL})
set_property(TARGET gridsys_static PROPERTY SOVERSION ${SOSERIAL})
set_property(TARGET gridsys_static PROPERTY OUTPUT_NAME gridsys)
install(TARGETS gridsys_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
# Header file
install(FILES ${PROJECT_SOURCE_DIR}/c/gridsys.h
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
endif()
if(PHONO3PY_WITH_Fortran)
add_subdirectory(fortran)
endif()
if(PHONO3PY_WITH_TESTS)
if(PHONO3PY_WITH_Fortran)
set(LIB_MOD_DIR ${CMAKE_CURRENT_BINARY_DIR}/fortran)
endif()
add_subdirectory(ctest)
endif()
if(BUILD_NANOBIND_MODULE)
set_target_properties(phphcalc_lib PROPERTIES POSITION_INDEPENDENT_CODE ON)
set_target_properties(phononcalc_lib PROPERTIES POSITION_INDEPENDENT_CODE ON)
execute_process(
COMMAND "${Python_EXECUTABLE}" -m nanobind --cmake_dir
OUTPUT_STRIP_TRAILING_WHITESPACE
OUTPUT_VARIABLE NB_DIR)
list(APPEND CMAKE_PREFIX_PATH "${NB_DIR}")
find_package(nanobind CONFIG REQUIRED)
nanobind_add_module(_phono3py STABLE_ABI ${PROJECT_SOURCE_DIR}/c/phono3py.h
${PROJECT_SOURCE_DIR}/c/_phono3py.cpp)
nanobind_add_module(_phononcalc STABLE_ABI ${PROJECT_SOURCE_DIR}/c/phononcalc.h
${PROJECT_SOURCE_DIR}/c/_phononcalc.cpp)
nanobind_add_module(_recgrid STABLE_ABI ${PROJECT_SOURCE_DIR}/c/recgrid.h
${PROJECT_SOURCE_DIR}/c/_recgrid.cpp)
target_link_libraries(_phono3py PRIVATE phphcalc_lib)
target_link_libraries(_phononcalc PRIVATE phononcalc_lib)
target_link_libraries(_recgrid PRIVATE recgrid_lib)
if(BUILD_WITHOUT_LAPACKE)
target_compile_definitions(_phono3py PRIVATE NO_INCLUDE_LAPACKE
THM_EPSILON=1e-10)
else()
if(BLAS_LIBRARIES MATCHES "libmkl")
target_compile_definitions(_phono3py PRIVATE MKL_BLAS THM_EPSILON=1e-10)
else()
target_compile_definitions(_phono3py PRIVATE THM_EPSILON=1e-10)
endif()
endif()
install(TARGETS _phono3py LIBRARY DESTINATION ${SKBUILD_PROJECT_NAME})
install(TARGETS _phononcalc LIBRARY DESTINATION ${SKBUILD_PROJECT_NAME})
install(TARGETS _recgrid LIBRARY DESTINATION ${SKBUILD_PROJECT_NAME})
endif()