mirror of https://github.com/phonopy/phono3py.git
371 lines
14 KiB
CMake
371 lines
14 KiB
CMake
cmake_minimum_required(VERSION 3.20)
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option(PHPHCALC "Option to build phph calculation module" OFF)
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option(PHONONCALC "Option to build phonon calculation module" OFF)
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option(GRIDSYS "Option to build gridsys module" OFF)
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option(WITH_Fortran "enable fortran interface" OFF)
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option(PHONO3PY_USE_OMP "Option to search OpenMP library" ON)
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option(PHPHCALC_USE_MTBLAS "Use multithread BLAS is it exists" OFF)
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option(WITH_TESTS "build unit tests" OFF)
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option(BUILD_SHARED_LIBS "Option to build shared library" OFF)
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if(WITH_Fortran)
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enable_language(Fortran)
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set(GRIDSYS ON)
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endif()
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if(WITH_TESTS)
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set(BUILD_SHARED_LIBS ON)
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set(GRIDSYS ON)
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endif()
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if((NOT PHPHCALC)
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AND (NOT PHONONCALC)
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AND (NOT GRIDSYS))
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set(BUILD_NANOBIND_MODULE ON)
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message(STATUS "Build nanobind module of ${SKBUILD_PROJECT_NAME}")
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else()
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set(BUILD_NANOBIND_MODULE OFF)
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endif()
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if(BUILD_NANOBIND_MODULE)
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project(${SKBUILD_PROJECT_NAME})
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set(DEV_MODULE Development.Module)
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find_package(
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Python 3.8 REQUIRED
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COMPONENTS Interpreter ${DEV_MODULE}
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OPTIONAL_COMPONENTS Development.SABIModule)
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else()
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project(phono3py C)
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set(CMAKE_MACOSX_RPATH 1)
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set(CMAKE_C_FLAGS_RELEASE "-Wall -O2")
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set(CMAKE_C_FLAGS_DEBUG "-g -DLAGWARNING -DTHMWARNING")
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# Version numbers
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file(READ ${PROJECT_SOURCE_DIR}/phono3py/version.py version_file)
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string(REGEX MATCH "__version__.*([0-9]+)[.]([0-9]+)[.]([0-9]+)"
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phono3py_version ${version_file})
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set(MAJOR_VERSION ${CMAKE_MATCH_1})
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set(MINOR_VERSION ${CMAKE_MATCH_2})
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set(MICRO_VERSION ${CMAKE_MATCH_3})
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set(SERIAL "${MAJOR_VERSION}.${MINOR_VERSION}.${MICRO_VERSION}")
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set(SOSERIAL "1")
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include(GNUInstallDirs)
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endif()
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if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
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set(CMAKE_BUILD_TYPE
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Release
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CACHE STRING "Choose the type of build." FORCE)
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set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
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"MinSizeRel" "RelWithDebInfo")
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endif()
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message(STATUS "Build type: ${CMAKE_BUILD_TYPE}")
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message(STATUS "CMAKE_SYSTEM_PREFIX_PATH: ${CMAKE_SYSTEM_PREFIX_PATH}")
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if(USE_CONDA_PATH)
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message(STATUS "$ENV{CONDA_PREFIX}")
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set(CMAKE_MODULE_PATH $ENV{CONDA_PREFIX})
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set(MY_INCLUDES $ENV{CONDA_PREFIX}/include ${PROJECT_SOURCE_DIR}/c)
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link_directories($ENV{CONDA_PREFIX}/lib)
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else()
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set(MY_INCLUDES ${PROJECT_SOURCE_DIR}/c)
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endif()
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if(PHONO3PY_USE_OMP)
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message(STATUS "Find OpenMP library")
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find_package(OpenMP)
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if(OpenMP_FOUND)
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message(STATUS "OpenMP libs: ${OpenMP_C_LIBRARIES}")
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message(STATUS "OpenMP flags: ${OpenMP_C_FLAGS}")
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endif()
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endif()
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if(PHPHCALC
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OR PHONONCALC
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OR BUILD_NANOBIND_MODULE)
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find_package(BLAS REQUIRED) # set BLAS_LIBRARIES
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if(BLAS_FOUND)
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message(STATUS "BLAS libs: ${BLAS_LIBRARIES}")
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message(STATUS "BLAS flags: ${BLAS_LINKER_FLAGS}")
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endif()
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find_package(LAPACK REQUIRED) # set LAPACK_LIBRARIES
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if(LAPACK_FOUND)
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message(STATUS "LAPACK libs: ${LAPACK_LIBRARIES}")
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message(STATUS "LAPACK flags: ${LAPACK_LINKER_FLAGS}")
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endif()
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if(BLAS_LIBRARIES MATCHES "libmkl")
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message(STATUS "MKL detected: Set C-macros MKL_LAPACKE MULTITHREADED_BLAS")
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message(STATUS "Use multithreaded BLAS for phonon calculation.")
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if(PHPHCALC_USE_MTBLAS)
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message(STATUS "Use multithreaded BLAS for ph-ph calculation.")
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endif()
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endif()
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if(BLAS_LIBRARIES MATCHES "libopenblas")
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message(STATUS "OpenBLAS detected: Set C-macro MULTITHREADED_BLAS")
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message(STATUS "Use multithreaded BLAS for phonon calculation.")
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if(PHPHCALC_USE_MTBLAS)
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message(STATUS "Use multithreaded BLAS for ph-ph calculation.")
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endif()
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endif()
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endif()
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# ###################################################################################
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# Build phphcalc module #
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# ###################################################################################
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if(PHPHCALC OR BUILD_NANOBIND_MODULE)
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# Source code
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set(SOURCES_PHPHCALC
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${PROJECT_SOURCE_DIR}/c/bzgrid.c
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${PROJECT_SOURCE_DIR}/c/collision_matrix.c
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${PROJECT_SOURCE_DIR}/c/fc3.c
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${PROJECT_SOURCE_DIR}/c/grgrid.c
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${PROJECT_SOURCE_DIR}/c/imag_self_energy_with_g.c
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${PROJECT_SOURCE_DIR}/c/interaction.c
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${PROJECT_SOURCE_DIR}/c/isotope.c
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${PROJECT_SOURCE_DIR}/c/lagrid.c
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${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
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${PROJECT_SOURCE_DIR}/c/phono3py.c
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${PROJECT_SOURCE_DIR}/c/phonoc_utils.c
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${PROJECT_SOURCE_DIR}/c/pp_collision.c
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${PROJECT_SOURCE_DIR}/c/real_self_energy.c
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${PROJECT_SOURCE_DIR}/c/real_to_reciprocal.c
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${PROJECT_SOURCE_DIR}/c/reciprocal_to_normal.c
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${PROJECT_SOURCE_DIR}/c/snf3x3.c
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${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
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${PROJECT_SOURCE_DIR}/c/triplet.c
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${PROJECT_SOURCE_DIR}/c/triplet_grid.c
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${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
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if(BUILD_SHARED_LIBS)
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# Shared library
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add_library(phphcalc_lib SHARED ${SOURCES_PHPHCALC})
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target_link_libraries(phphcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
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${OpenMP_C_LIBRARIES})
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target_include_directories(phphcalc_lib PRIVATE ${MY_INCLUDES})
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target_compile_options(phphcalc_lib PRIVATE ${OpenMP_C_FLAGS})
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if(BLAS_LIBRARIES MATCHES "libmkl")
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if(PHPHCALC_USE_MTBLAS)
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target_compile_definitions(
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phphcalc_lib PRIVATE MKL_LAPACKE MULTITHREADED_BLAS
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THM_EPSILON=1e-10)
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else()
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target_compile_definitions(phphcalc_lib PRIVATE MKL_LAPACKE
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THM_EPSILON=1e-10)
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endif()
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endif()
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if(BLAS_LIBRARIES MATCHES "libopenblas")
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if(PHPHCALC_USE_MTBLAS)
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target_compile_definitions(phphcalc_lib PRIVATE MULTITHREADED_BLAS
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THM_EPSILON=1e-10)
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else()
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target_compile_definitions(phphcalc_lib PRIVATE THM_EPSILON=1e-10)
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endif()
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endif()
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else()
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# Static link library
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add_library(phphcalc_lib STATIC ${SOURCES_PHPHCALC})
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target_link_libraries(phphcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
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${OpenMP_C_LIBRARIES})
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target_include_directories(phphcalc_lib PRIVATE ${MY_INCLUDES})
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target_compile_options(phphcalc_lib PRIVATE ${OpenMP_C_FLAGS})
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if(BLAS_LIBRARIES MATCHES "libmkl")
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if(PHPHCALC_USE_MTBLAS)
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target_compile_definitions(
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phphcalc_lib PRIVATE MKL_LAPACKE MULTITHREADED_BLAS
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THM_EPSILON=1e-10)
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else()
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target_compile_definitions(phphcalc_lib PRIVATE MKL_LAPACKE
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THM_EPSILON=1e-10)
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endif()
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endif()
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if(BLAS_LIBRARIES MATCHES "libopenblas")
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if(PHPHCALC_USE_MTBLAS)
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target_compile_definitions(phphcalc_lib PRIVATE MULTITHREADED_BLAS
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THM_EPSILON=1e-10)
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else()
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target_compile_definitions(phphcalc_lib PRIVATE THM_EPSILON=1e-10)
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endif()
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endif()
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endif()
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if(NOT BUILD_NANOBIND_MODULE)
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if(BUILD_SHARED_LIBS)
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set_property(TARGET phphcalc_lib PROPERTY VERSION ${SERIAL})
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set_property(TARGET phphcalc_lib PROPERTY SOVERSION ${SOSERIAL})
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install(TARGETS phphcalc_lib LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
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else()
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set_property(TARGET phphcalc_lib PROPERTY VERSION ${SERIAL})
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set_property(TARGET phphcalc_lib PROPERTY SOVERSION ${SOSERIAL})
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set_property(TARGET phphcalc_lib PROPERTY OUTPUT_NAME phphcalc_lib)
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install(TARGETS phphcalc_lib ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
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endif()
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# Header file
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install(FILES ${PROJECT_SOURCE_DIR}/c/phono3py.h
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DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
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endif()
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endif()
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# ###################################################################################
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# phononcalc #
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# ###################################################################################
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if(PHONONCALC OR BUILD_NANOBIND_MODULE)
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# Source code
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set(SOURCES_PHONONCALC
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${PROJECT_SOURCE_DIR}/c/dynmat.c ${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
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${PROJECT_SOURCE_DIR}/c/phonon.c ${PROJECT_SOURCE_DIR}/c/phononcalc.c)
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if(BUILD_SHARED_LIBS)
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# Shared library
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add_library(phononcalc_lib SHARED ${SOURCES_PHONONCALC})
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target_link_libraries(phononcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
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${OpenMP_C_LIBRARIES})
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target_include_directories(phononcalc_lib PRIVATE ${MY_INCLUDES})
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target_compile_options(phononcalc_lib PRIVATE ${OpenMP_C_FLAGS})
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if(BLAS_LIBRARIES MATCHES "libmkl")
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target_compile_definitions(phononcalc_lib PRIVATE MKL_LAPACKE
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MULTITHREADED_BLAS)
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endif()
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if(BLAS_LIBRARIES MATCHES "libopenblas")
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target_compile_definitions(phononcalc_lib PRIVATE MULTITHREADED_BLAS)
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endif()
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else()
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# Static link library
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add_library(phononcalc_lib STATIC ${SOURCES_PHONONCALC})
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target_link_libraries(phononcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
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${OpenMP_C_LIBRARIES})
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target_include_directories(phononcalc_lib PRIVATE ${MY_INCLUDES})
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target_compile_options(phononcalc_lib PRIVATE ${OpenMP_C_FLAGS})
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if(BLAS_LIBRARIES MATCHES "libmkl")
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target_compile_definitions(phononcalc_lib PRIVATE MKL_LAPACKE
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MULTITHREADED_BLAS)
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endif()
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if(BLAS_LIBRARIES MATCHES "libopenblas")
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target_compile_definitions(phononcalc_lib PRIVATE MULTITHREADED_BLAS)
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endif()
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endif()
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if(NOT BUILD_NANOBIND_MODULE)
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if(BUILD_SHARED_LIBS)
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set_property(TARGET phononcalc_lib PROPERTY VERSION ${SERIAL})
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set_property(TARGET phononcalc_lib PROPERTY SOVERSION ${SOSERIAL})
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install(TARGETS phononcalc_lib
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LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
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else()
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set_property(TARGET phononcalc_lib PROPERTY VERSION ${SERIAL})
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set_property(TARGET phononcalc_lib PROPERTY SOVERSION ${SOSERIAL})
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set_property(TARGET phononcalc_lib PROPERTY OUTPUT_NAME phononcalc_lib)
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install(TARGETS phononcalc_lib
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ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
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endif()
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# Header file
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install(FILES ${PROJECT_SOURCE_DIR}/c/phononcalc.h
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DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
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endif()
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endif()
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# ###################################################################################
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# grid #
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# ###################################################################################
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if(GRIDSYS)
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# Source code
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set(SOURCES_GRIDSYS
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${PROJECT_SOURCE_DIR}/c/bzgrid.c
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${PROJECT_SOURCE_DIR}/c/grgrid.c
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${PROJECT_SOURCE_DIR}/c/gridsys.c
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${PROJECT_SOURCE_DIR}/c/lagrid.c
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${PROJECT_SOURCE_DIR}/c/niggli.c
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${PROJECT_SOURCE_DIR}/c/phonoc_utils.c
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${PROJECT_SOURCE_DIR}/c/snf3x3.c
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${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
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${PROJECT_SOURCE_DIR}/c/triplet.c
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${PROJECT_SOURCE_DIR}/c/triplet_grid.c
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${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
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if(BUILD_SHARED_LIBS)
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# Shared library
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add_library(gridsys SHARED ${SOURCES_GRIDSYS})
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target_link_libraries(gridsys m ${OpenMP_C_LIBRARIES})
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target_include_directories(gridsys PRIVATE ${MY_INCLUDES})
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target_compile_options(gridsys PRIVATE ${OpenMP_C_FLAGS})
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target_compile_definitions(gridsys PRIVATE THM_EPSILON=1e-10)
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set_property(TARGET gridsys PROPERTY VERSION ${SERIAL})
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set_property(TARGET gridsys PROPERTY SOVERSION ${SOSERIAL})
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install(TARGETS gridsys LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
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else()
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# Static link library
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add_library(gridsys_static STATIC ${SOURCES_GRIDSYS})
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target_link_libraries(gridsys_static m ${OpenMP_C_LIBRARIES})
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target_include_directories(gridsys_static PRIVATE ${MY_INCLUDES})
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target_compile_options(gridsys_static PRIVATE ${OpenMP_C_FLAGS})
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target_compile_definitions(gridsys_static PRIVATE THM_EPSILON=1e-10)
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set_property(TARGET gridsys_static PROPERTY VERSION ${SERIAL})
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set_property(TARGET gridsys_static PROPERTY SOVERSION ${SOSERIAL})
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set_property(TARGET gridsys_static PROPERTY OUTPUT_NAME gridsys)
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install(TARGETS gridsys_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
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endif()
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# Header file
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install(FILES ${PROJECT_SOURCE_DIR}/c/gridsys.h
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DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
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endif()
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if(WITH_Fortran)
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add_subdirectory(fortran)
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endif()
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if(WITH_TESTS)
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if(WITH_Fortran)
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set(LIB_MOD_DIR ${CMAKE_CURRENT_BINARY_DIR}/fortran)
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endif()
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add_subdirectory(ctest)
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endif()
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if(BUILD_NANOBIND_MODULE)
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set_target_properties(phphcalc_lib PROPERTIES POSITION_INDEPENDENT_CODE ON)
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set_target_properties(phononcalc_lib PROPERTIES POSITION_INDEPENDENT_CODE ON)
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execute_process(
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COMMAND "${Python_EXECUTABLE}" -m nanobind --cmake_dir
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OUTPUT_STRIP_TRAILING_WHITESPACE
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OUTPUT_VARIABLE NB_DIR)
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list(APPEND CMAKE_PREFIX_PATH "${NB_DIR}")
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find_package(nanobind CONFIG REQUIRED)
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nanobind_add_module(
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_phono3py STABLE_ABI ${PROJECT_SOURCE_DIR}/c/phono3py.h
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${PROJECT_SOURCE_DIR}/c/phononcalc.h ${PROJECT_SOURCE_DIR}/c/_phono3py.cpp)
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if(OpenMP_FOUND)
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target_link_libraries(_phono3py PRIVATE phphcalc_lib phononcalc_lib
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OpenMP::OpenMP_C)
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else()
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target_link_libraries(_phono3py PRIVATE phphcalc_lib phononcalc_lib)
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endif()
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target_compile_definitions(_phono3py PRIVATE THM_EPSILON=1e-10)
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install(TARGETS _phono3py LIBRARY DESTINATION ${SKBUILD_PROJECT_NAME})
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endif()
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