mirror of https://github.com/phonopy/phono3py.git
Initial attempt to migrate to nanobind
This commit is contained in:
parent
3e01240a56
commit
2b5b6f6d0b
274
CMakeLists.txt
274
CMakeLists.txt
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@ -1,5 +1,4 @@
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cmake_minimum_required(VERSION 3.15)
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cmake_minimum_required(VERSION 3.20)
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project(phono3py C)
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option(PHPHCALC "Option to build phph calculation module" OFF)
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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(PHONONCALC "Option to build phonon calculation module" OFF)
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@ -8,31 +7,40 @@ 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(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(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(WITH_TESTS "build unit tests" OFF)
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option(BUILD_SHARED_LIBRARIES "Option to build shared library" 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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if(WITH_Fortran)
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enable_language(Fortran)
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enable_language(Fortran)
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set(GRIDSYS ON)
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set(GRIDSYS ON)
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endif()
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endif()
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if(WITH_TESTS)
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if(WITH_TESTS)
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set(BUILD_SHARED_LIBRARIES ON)
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set(BUILD_SHARED_LIBS ON)
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set(GRIDSYS ON)
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set(GRIDSYS ON)
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endif()
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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_MACOSX_RPATH 1)
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set(CMAKE_C_FLAGS_RELEASE "-Wall -O2")
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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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set(CMAKE_C_FLAGS_DEBUG "-g -DLAGWARNING -DTHMWARNING")
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if(NOT CMAKE_BUILD_TYPE)
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set(CMAKE_BUILD_TYPE Release)
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endif(NOT CMAKE_BUILD_TYPE)
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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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include(GNUInstallDirs)
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# set(CMAKE_POSITION_INDEPENDENT_CODE ON)
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# Version numbers
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# Version numbers
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file(READ ${PROJECT_SOURCE_DIR}/phono3py/version.py version_file)
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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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string(REGEX MATCH "__version__.*([0-9]+)[.]([0-9]+)[.]([0-9]+)"
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@ -42,6 +50,19 @@ set(MINOR_VERSION ${CMAKE_MATCH_2})
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set(MICRO_VERSION ${CMAKE_MATCH_3})
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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(SERIAL "${MAJOR_VERSION}.${MINOR_VERSION}.${MICRO_VERSION}")
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set(SOSERIAL "1")
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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: ${CMAKE_SYSTEM_PREFIX_PATH}")
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if(USE_CONDA_PATH)
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if(USE_CONDA_PATH)
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message(STATUS "$ENV{CONDA_PREFIX}")
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message(STATUS "$ENV{CONDA_PREFIX}")
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@ -62,7 +83,9 @@ if(PHONO3PY_USE_OMP)
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endif()
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endif()
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endif()
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endif()
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if(PHPHCALC OR PHONONCALC)
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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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find_package(BLAS REQUIRED) # set BLAS_LIBRARIES
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if(BLAS_FOUND)
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if(BLAS_FOUND)
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@ -76,12 +99,11 @@ if(PHPHCALC OR PHONONCALC)
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message(STATUS "LAPACK libs: ${LAPACK_LIBRARIES}")
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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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message(STATUS "LAPACK flags: ${LAPACK_LINKER_FLAGS}")
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endif()
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endif()
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endif()
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if(PHPHCALC OR PHONONCALC)
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if(BLAS_LIBRARIES MATCHES "libmkl")
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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 "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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message(STATUS "Use multithreaded BLAS for phonon calculation.")
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if(PHPHCALC_USE_MTBLAS)
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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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message(STATUS "Use multithreaded BLAS for ph-ph calculation.")
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endif()
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endif()
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@ -90,16 +112,17 @@ if(PHPHCALC OR PHONONCALC)
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if(BLAS_LIBRARIES MATCHES "libopenblas")
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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 "OpenBLAS detected: Set C-macro MULTITHREADED_BLAS")
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message(STATUS "Use multithreaded BLAS for phonon calculation.")
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message(STATUS "Use multithreaded BLAS for phonon calculation.")
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if(PHPHCALC_USE_MTBLAS)
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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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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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endif()
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endif()
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endif()
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# ##############################################################################
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# ###################################################################################
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# phono3py #
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# Build phphcalc module #
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# ##############################################################################
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# ###################################################################################
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if(PHPHCALC)
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if(PHPHCALC OR BUILD_NANOBIND_MODULE)
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# Source code
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# Source code
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set(SOURCES_PHPHCALC
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set(SOURCES_PHPHCALC
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${PROJECT_SOURCE_DIR}/c/bzgrid.c
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${PROJECT_SOURCE_DIR}/c/bzgrid.c
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@ -123,132 +146,149 @@ if(PHPHCALC)
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${PROJECT_SOURCE_DIR}/c/triplet_grid.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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${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
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if(BUILD_SHARED_LIBRARIES)
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if(BUILD_SHARED_LIBS)
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# Shared library
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# Shared library
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add_library(ph3py SHARED ${SOURCES_PHPHCALC})
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add_library(phphcalc_lib SHARED ${SOURCES_PHPHCALC})
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target_link_libraries(ph3py m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
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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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${OpenMP_C_LIBRARIES})
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target_include_directories(ph3py PRIVATE ${MY_INCLUDES})
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target_include_directories(phphcalc_lib PRIVATE ${MY_INCLUDES})
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target_compile_options(ph3py PRIVATE ${OpenMP_C_FLAGS})
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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(ph3py 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(ph3py PRIVATE MKL_LAPACKE 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(ph3py PRIVATE MULTITHREADED_BLAS
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THM_EPSILON=1e-10)
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else()
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target_compile_definitions(ph3py PRIVATE THM_EPSILON=1e-10)
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endif()
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endif()
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set_property(TARGET ph3py PROPERTY VERSION ${SERIAL})
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set_property(TARGET ph3py PROPERTY SOVERSION ${SOSERIAL})
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install(TARGETS ph3py LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
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endif()
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# Static link library
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add_library(ph3py_static STATIC ${SOURCES_PHPHCALC})
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target_link_libraries(ph3py_static m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
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${OpenMP_C_LIBRARIES})
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target_include_directories(ph3py_static PRIVATE ${MY_INCLUDES})
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target_compile_options(ph3py_static PRIVATE ${OpenMP_C_FLAGS})
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if(BLAS_LIBRARIES MATCHES "libmkl")
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if(BLAS_LIBRARIES MATCHES "libmkl")
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if(PHPHCALC_USE_MTBLAS)
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if(PHPHCALC_USE_MTBLAS)
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target_compile_definitions(
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target_compile_definitions(
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ph3py_static PRIVATE MKL_LAPACKE MULTITHREADED_BLAS THM_EPSILON=1e-10)
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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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else()
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target_compile_definitions(ph3py_static PRIVATE MKL_LAPACKE
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target_compile_definitions(phphcalc_lib PRIVATE MKL_LAPACKE
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THM_EPSILON=1e-10)
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THM_EPSILON=1e-10)
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endif()
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endif()
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endif()
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endif()
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if(BLAS_LIBRARIES MATCHES "libopenblas")
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if(BLAS_LIBRARIES MATCHES "libopenblas")
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if(PHPHCALC_USE_MTBLAS)
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if(PHPHCALC_USE_MTBLAS)
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target_compile_definitions(ph3py_static PRIVATE MULTITHREADED_BLAS
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target_compile_definitions(phphcalc_lib PRIVATE MULTITHREADED_BLAS
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THM_EPSILON=1e-10)
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THM_EPSILON=1e-10)
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else()
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else()
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target_compile_definitions(ph3py_static PRIVATE THM_EPSILON=1e-10)
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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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endif()
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set_property(TARGET ph3py_static PROPERTY VERSION ${SERIAL})
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else()
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set_property(TARGET ph3py_static PROPERTY SOVERSION ${SOSERIAL})
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# Static link library
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set_property(TARGET ph3py_static PROPERTY OUTPUT_NAME ph3py)
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add_library(phphcalc_lib STATIC ${SOURCES_PHPHCALC})
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install(TARGETS ph3py_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
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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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# Header file
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install(FILES ${PROJECT_SOURCE_DIR}/c/phono3py.h
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install(FILES ${PROJECT_SOURCE_DIR}/c/phono3py.h
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DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
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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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endif()
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||||||
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||||||
# ##############################################################################
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# ###################################################################################
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# phononcalc #
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# phononcalc #
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||||||
# ##############################################################################
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# ###################################################################################
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||||||
if(PHONONCALC)
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if(PHONONCALC OR BUILD_NANOBIND_MODULE)
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# Source code
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# Source code
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||||||
set(SOURCES_PHONONCALC
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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/dynmat.c ${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
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||||||
${PROJECT_SOURCE_DIR}/c/phonon.c ${PROJECT_SOURCE_DIR}/c/phononcalc.c)
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${PROJECT_SOURCE_DIR}/c/phonon.c ${PROJECT_SOURCE_DIR}/c/phononcalc.c)
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||||||
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||||||
if(BUILD_SHARED_LIBRARIES)
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if(BUILD_SHARED_LIBS)
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||||||
# Shared library
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# Shared library
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||||||
add_library(phcalc SHARED ${SOURCES_PHONONCALC})
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add_library(phononcalc_lib SHARED ${SOURCES_PHONONCALC})
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||||||
target_link_libraries(phcalc m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
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target_link_libraries(phononcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
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||||||
${OpenMP_C_LIBRARIES})
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${OpenMP_C_LIBRARIES})
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||||||
target_include_directories(phcalc PRIVATE ${MY_INCLUDES})
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target_include_directories(phononcalc_lib PRIVATE ${MY_INCLUDES})
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||||||
target_compile_options(phcalc PRIVATE ${OpenMP_C_FLAGS})
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target_compile_options(phononcalc_lib PRIVATE ${OpenMP_C_FLAGS})
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||||||
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||||||
if(BLAS_LIBRARIES MATCHES "libmkl")
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if(BLAS_LIBRARIES MATCHES "libmkl")
|
||||||
target_compile_definitions(phcalc PRIVATE MKL_LAPACKE MULTITHREADED_BLAS)
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target_compile_definitions(phononcalc_lib PRIVATE MKL_LAPACKE
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||||||
endif()
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||||||
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||||||
if(BLAS_LIBRARIES MATCHES "libopenblas")
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||||||
target_compile_definitions(phcalc PRIVATE MULTITHREADED_BLAS)
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||||||
endif()
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||||||
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||||||
set_property(TARGET phcalc PROPERTY VERSION ${SERIAL})
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||||||
set_property(TARGET phcalc PROPERTY SOVERSION ${SOSERIAL})
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|
||||||
install(TARGETS phcalc LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
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|
||||||
endif()
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|
||||||
|
|
||||||
# Static link library
|
|
||||||
add_library(phcalc_static STATIC ${SOURCES_PHONONCALC})
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|
||||||
target_link_libraries(phcalc_static m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
|
|
||||||
${OpenMP_C_LIBRARIES})
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|
||||||
target_include_directories(phcalc_static PRIVATE ${MY_INCLUDES})
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|
||||||
target_compile_options(phcalc_static PRIVATE ${OpenMP_C_FLAGS})
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|
||||||
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|
||||||
if(BLAS_LIBRARIES MATCHES "libmkl")
|
|
||||||
target_compile_definitions(phcalc_static PRIVATE MKL_LAPACKE
|
|
||||||
MULTITHREADED_BLAS)
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MULTITHREADED_BLAS)
|
||||||
endif()
|
endif()
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||||||
|
|
||||||
if(BLAS_LIBRARIES MATCHES "libopenblas")
|
if(BLAS_LIBRARIES MATCHES "libopenblas")
|
||||||
target_compile_definitions(phcalc_static PRIVATE MULTITHREADED_BLAS)
|
target_compile_definitions(phononcalc_lib PRIVATE MULTITHREADED_BLAS)
|
||||||
endif()
|
endif()
|
||||||
|
|
||||||
set_property(TARGET phcalc_static PROPERTY VERSION ${SERIAL})
|
else()
|
||||||
set_property(TARGET phcalc_static PROPERTY SOVERSION ${SOSERIAL})
|
# Static link library
|
||||||
set_property(TARGET phcalc_static PROPERTY OUTPUT_NAME phcalc)
|
add_library(phononcalc_lib STATIC ${SOURCES_PHONONCALC})
|
||||||
install(TARGETS phcalc_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
target_link_libraries(phononcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
|
||||||
|
${OpenMP_C_LIBRARIES})
|
||||||
|
target_include_directories(phononcalc_lib PRIVATE ${MY_INCLUDES})
|
||||||
|
target_compile_options(phononcalc_lib PRIVATE ${OpenMP_C_FLAGS})
|
||||||
|
|
||||||
|
if(BLAS_LIBRARIES MATCHES "libmkl")
|
||||||
|
target_compile_definitions(phononcalc_lib PRIVATE MKL_LAPACKE
|
||||||
|
MULTITHREADED_BLAS)
|
||||||
|
endif()
|
||||||
|
|
||||||
|
if(BLAS_LIBRARIES MATCHES "libopenblas")
|
||||||
|
target_compile_definitions(phononcalc_lib PRIVATE MULTITHREADED_BLAS)
|
||||||
|
endif()
|
||||||
|
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
|
# Header file
|
||||||
install(FILES ${PROJECT_SOURCE_DIR}/c/phononcalc.h
|
install(FILES ${PROJECT_SOURCE_DIR}/c/phononcalc.h
|
||||||
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
|
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
|
||||||
endif()
|
endif()
|
||||||
|
endif()
|
||||||
|
|
||||||
# ##############################################################################
|
# ###################################################################################
|
||||||
# grid #
|
# grid #
|
||||||
# ##############################################################################
|
# ###################################################################################
|
||||||
if(GRIDSYS)
|
if(GRIDSYS)
|
||||||
# Source code
|
# Source code
|
||||||
set(SOURCES_GRIDSYS
|
set(SOURCES_GRIDSYS
|
||||||
|
@ -264,7 +304,7 @@ if(GRIDSYS)
|
||||||
${PROJECT_SOURCE_DIR}/c/triplet_grid.c
|
${PROJECT_SOURCE_DIR}/c/triplet_grid.c
|
||||||
${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
|
${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
|
||||||
|
|
||||||
if(BUILD_SHARED_LIBRARIES)
|
if(BUILD_SHARED_LIBS)
|
||||||
# Shared library
|
# Shared library
|
||||||
add_library(gridsys SHARED ${SOURCES_GRIDSYS})
|
add_library(gridsys SHARED ${SOURCES_GRIDSYS})
|
||||||
target_link_libraries(gridsys m ${OpenMP_C_LIBRARIES})
|
target_link_libraries(gridsys m ${OpenMP_C_LIBRARIES})
|
||||||
|
@ -274,8 +314,7 @@ if(GRIDSYS)
|
||||||
set_property(TARGET gridsys PROPERTY VERSION ${SERIAL})
|
set_property(TARGET gridsys PROPERTY VERSION ${SERIAL})
|
||||||
set_property(TARGET gridsys PROPERTY SOVERSION ${SOSERIAL})
|
set_property(TARGET gridsys PROPERTY SOVERSION ${SOSERIAL})
|
||||||
install(TARGETS gridsys LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
install(TARGETS gridsys LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
||||||
endif()
|
else()
|
||||||
|
|
||||||
# Static link library
|
# Static link library
|
||||||
add_library(gridsys_static STATIC ${SOURCES_GRIDSYS})
|
add_library(gridsys_static STATIC ${SOURCES_GRIDSYS})
|
||||||
target_link_libraries(gridsys_static m ${OpenMP_C_LIBRARIES})
|
target_link_libraries(gridsys_static m ${OpenMP_C_LIBRARIES})
|
||||||
|
@ -286,6 +325,7 @@ if(GRIDSYS)
|
||||||
set_property(TARGET gridsys_static PROPERTY SOVERSION ${SOSERIAL})
|
set_property(TARGET gridsys_static PROPERTY SOVERSION ${SOSERIAL})
|
||||||
set_property(TARGET gridsys_static PROPERTY OUTPUT_NAME gridsys)
|
set_property(TARGET gridsys_static PROPERTY OUTPUT_NAME gridsys)
|
||||||
install(TARGETS gridsys_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
install(TARGETS gridsys_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
||||||
|
endif()
|
||||||
|
|
||||||
# Header file
|
# Header file
|
||||||
install(FILES ${PROJECT_SOURCE_DIR}/c/gridsys.h
|
install(FILES ${PROJECT_SOURCE_DIR}/c/gridsys.h
|
||||||
|
@ -300,5 +340,31 @@ if(WITH_TESTS)
|
||||||
if(WITH_Fortran)
|
if(WITH_Fortran)
|
||||||
set(LIB_MOD_DIR ${CMAKE_CURRENT_BINARY_DIR}/fortran)
|
set(LIB_MOD_DIR ${CMAKE_CURRENT_BINARY_DIR}/fortran)
|
||||||
endif()
|
endif()
|
||||||
|
|
||||||
add_subdirectory(ctest)
|
add_subdirectory(ctest)
|
||||||
endif()
|
endif()
|
||||||
|
|
||||||
|
if(BUILD_NANOBIND_MODULE)
|
||||||
|
set_target_properties(phphcalc_lib PROPERTIES POSITION_INDEPENDENT_CODE ON)
|
||||||
|
set_target_properties(phononcalc_lib PROPERTIES POSITION_INDEPENDENT_CODE ON)
|
||||||
|
|
||||||
|
execute_process(
|
||||||
|
COMMAND "${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/phononcalc.h ${PROJECT_SOURCE_DIR}/c/_phono3py.cpp)
|
||||||
|
|
||||||
|
if(OpenMP_FOUND)
|
||||||
|
target_link_libraries(_phono3py PRIVATE phphcalc_lib phononcalc_lib
|
||||||
|
OpenMP::OpenMP_C)
|
||||||
|
else()
|
||||||
|
target_link_libraries(_phono3py PRIVATE phphcalc_lib phononcalc_lib)
|
||||||
|
endif()
|
||||||
|
|
||||||
|
target_compile_definitions(_phono3py PRIVATE THM_EPSILON=1e-10)
|
||||||
|
install(TARGETS _phono3py LIBRARY DESTINATION ${SKBUILD_PROJECT_NAME})
|
||||||
|
endif()
|
||||||
|
|
|
@ -0,0 +1,4 @@
|
||||||
|
with section("format"):
|
||||||
|
disable = False
|
||||||
|
line_width = 85
|
||||||
|
tab_size = 4
|
|
@ -1,5 +1,3 @@
|
||||||
#!/usr/bin/env python
|
|
||||||
|
|
||||||
# Copyright (C) 2011 Atsushi Togo
|
# Copyright (C) 2011 Atsushi Togo
|
||||||
# All rights reserved.
|
# All rights reserved.
|
||||||
#
|
#
|
||||||
|
@ -36,7 +34,9 @@
|
||||||
|
|
||||||
from phono3py.cui.phono3py_script import main
|
from phono3py.cui.phono3py_script import main
|
||||||
|
|
||||||
if __name__ == "__main__":
|
|
||||||
|
def run():
|
||||||
|
"""Run phono3py script."""
|
||||||
argparse_control = {
|
argparse_control = {
|
||||||
"fc_symmetry": False,
|
"fc_symmetry": False,
|
||||||
"is_nac": False,
|
"is_nac": False,
|
|
@ -1,5 +1,3 @@
|
||||||
#!/usr/bin/env python
|
|
||||||
|
|
||||||
# Copyright (C) 2020 Atsushi Togo
|
# Copyright (C) 2020 Atsushi Togo
|
||||||
# All rights reserved.
|
# All rights reserved.
|
||||||
#
|
#
|
||||||
|
@ -36,6 +34,8 @@
|
||||||
|
|
||||||
from phono3py.cui.phono3py_script import main
|
from phono3py.cui.phono3py_script import main
|
||||||
|
|
||||||
if __name__ == "__main__":
|
|
||||||
|
def run():
|
||||||
|
"""Run phono3py-load script."""
|
||||||
argparse_control = {"fc_symmetry": True, "is_nac": True, "load_phono3py_yaml": True}
|
argparse_control = {"fc_symmetry": True, "is_nac": True, "load_phono3py_yaml": True}
|
||||||
main(**argparse_control)
|
main(**argparse_control)
|
|
@ -1,5 +1,49 @@
|
||||||
[build-system]
|
[build-system]
|
||||||
requires = ["setuptools", "wheel", "numpy"]
|
requires = ["scikit-build-core", "nanobind", "numpy"]
|
||||||
|
build-backend = "scikit_build_core.build"
|
||||||
|
|
||||||
|
[project]
|
||||||
|
name = "phono3py"
|
||||||
|
dynamic = ["version"]
|
||||||
|
readme = { file = "README.md", content-type = "text/markdown" }
|
||||||
|
description = "This is the phono3py module."
|
||||||
|
authors = [{ name = "Atsushi Togo", email = "atztogo@gmail.com" }]
|
||||||
|
requires-python = ">=3.8"
|
||||||
|
dependencies = [
|
||||||
|
"numpy>=1.17.0",
|
||||||
|
"scipy",
|
||||||
|
"PyYAML>=5.3",
|
||||||
|
"matplotlib>=2.2.2",
|
||||||
|
"h5py>=3.0",
|
||||||
|
"spglib>=2.3",
|
||||||
|
"phonopy>=2.25,<2.26",
|
||||||
|
]
|
||||||
|
license = { file = "LICENSE" }
|
||||||
|
|
||||||
|
[project.urls]
|
||||||
|
Homepage = "https://phonopy.github.io/phono3py/"
|
||||||
|
Repository = "https://github.com/phonopy/phono3py"
|
||||||
|
|
||||||
|
[project.scripts]
|
||||||
|
phono3py = "phono3py.scripts.phono3py:run"
|
||||||
|
phono3py-load = "phonopy.scripts.phono3py_load:run"
|
||||||
|
|
||||||
|
[tool.scikit-build]
|
||||||
|
metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
|
||||||
|
sdist.exclude = ["*"]
|
||||||
|
sdist.include = [
|
||||||
|
"test",
|
||||||
|
"LICENSE",
|
||||||
|
"c",
|
||||||
|
"example",
|
||||||
|
"phono3py",
|
||||||
|
"pyproject.toml",
|
||||||
|
"CMakeLists.txt",
|
||||||
|
"README.md",
|
||||||
|
]
|
||||||
|
|
||||||
|
[tool.setuptools_scm]
|
||||||
|
write_to = "phono3py/_version.py"
|
||||||
|
|
||||||
[tool.ruff]
|
[tool.ruff]
|
||||||
line-length = 88
|
line-length = 88
|
||||||
|
@ -10,10 +54,8 @@ lint.select = [
|
||||||
"E", # pycodestyle-errors
|
"E", # pycodestyle-errors
|
||||||
"D", # pydocstyle
|
"D", # pydocstyle
|
||||||
]
|
]
|
||||||
lint.extend-ignore = [
|
lint.extend-ignore = ["D417", "D100"]
|
||||||
"D417",
|
exclude = ["cmake-format.py"]
|
||||||
"D100",
|
|
||||||
]
|
|
||||||
|
|
||||||
[tool.ruff.lint.pydocstyle]
|
[tool.ruff.lint.pydocstyle]
|
||||||
convention = "numpy"
|
convention = "numpy"
|
||||||
|
|
Loading…
Reference in New Issue