192 lines
9.6 KiB
CMake
192 lines
9.6 KiB
CMake
########################################################################
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# As of version 3.3.0 Kokkos requires C++14
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if(CMAKE_CXX_STANDARD LESS 14)
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message(FATAL_ERROR "The KOKKOS package requires the C++ standard to be set to at least C++14")
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endif()
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########################################################################
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# consistency checks and Kokkos options/settings required by LAMMPS
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if(Kokkos_ENABLE_CUDA)
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message(STATUS "KOKKOS: Enabling CUDA LAMBDA function support")
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set(Kokkos_ENABLE_CUDA_LAMBDA ON CACHE BOOL "" FORCE)
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endif()
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# Adding OpenMP compiler flags without the checks done for
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# BUILD_OMP can result in compile failures. Enforce consistency.
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if(Kokkos_ENABLE_OPENMP)
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if(NOT BUILD_OMP)
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message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP")
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else()
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# NVHPC does not seem to provide a detectable OpenMP version, but is far beyond version 3.1
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if((OpenMP_CXX_VERSION VERSION_LESS 3.1) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC"))
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message(FATAL_ERROR "Compiler must support OpenMP 3.1 or later with Kokkos_ENABLE_OPENMP")
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endif()
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endif()
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endif()
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########################################################################
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option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF)
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option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF)
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if(DOWNLOAD_KOKKOS)
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# extract Kokkos-related variables and values so we can forward them to the Kokkos library build
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get_cmake_property(_VARS VARIABLES)
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list(FILTER _VARS INCLUDE REGEX ^Kokkos_)
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foreach(_VAR IN LISTS _VARS)
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-D${_VAR}=${${_VAR}}")
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endforeach()
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message(STATUS "KOKKOS download requested - we will build our own")
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>")
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# build KOKKOS downloaded libraries as static libraries but with PIC, if needed
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-DBUILD_SHARED_LIBS=OFF")
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if(CMAKE_REQUEST_PIC)
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list(APPEND KOKKOS_LIB_BUILD_ARGS ${CMAKE_REQUEST_PIC})
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endif()
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# append other CMake variables that need to be forwarded to CMAKE_ARGS
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}")
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_INSTALL_LIBDIR=lib")
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}")
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}")
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_STANDARD=${CMAKE_CXX_STANDARD}")
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}")
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list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}")
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include(ExternalProject)
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set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/3.7.01.tar.gz" CACHE STRING "URL for KOKKOS tarball")
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set(KOKKOS_MD5 "f140e02b826223b1045207d9bc10d404" CACHE STRING "MD5 checksum of KOKKOS tarball")
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mark_as_advanced(KOKKOS_URL)
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mark_as_advanced(KOKKOS_MD5)
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ExternalProject_Add(kokkos_build
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URL ${KOKKOS_URL}
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URL_MD5 ${KOKKOS_MD5}
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CMAKE_ARGS ${KOKKOS_LIB_BUILD_ARGS}
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BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkokkoscore.a <INSTALL_DIR>/lib/libkokkoscontainers.a
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)
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ExternalProject_get_property(kokkos_build INSTALL_DIR)
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file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
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add_library(LAMMPS::KOKKOSCORE UNKNOWN IMPORTED)
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add_library(LAMMPS::KOKKOSCONTAINERS UNKNOWN IMPORTED)
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set_target_properties(LAMMPS::KOKKOSCORE PROPERTIES
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IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscore.a"
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INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include"
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INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})
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set_target_properties(LAMMPS::KOKKOSCONTAINERS PROPERTIES
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IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscontainers.a")
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target_link_libraries(lammps PRIVATE LAMMPS::KOKKOSCORE LAMMPS::KOKKOSCONTAINERS)
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target_link_libraries(lmp PRIVATE LAMMPS::KOKKOSCORE LAMMPS::KOKKOSCONTAINERS)
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add_dependencies(LAMMPS::KOKKOSCORE kokkos_build)
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add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build)
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elseif(EXTERNAL_KOKKOS)
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find_package(Kokkos 3.7.01 REQUIRED CONFIG)
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target_link_libraries(lammps PRIVATE Kokkos::kokkos)
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target_link_libraries(lmp PRIVATE Kokkos::kokkos)
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else()
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set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
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set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
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# build KOKKOS internal libraries as static libraries but with PIC, if needed
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if(BUILD_SHARED_LIBS)
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set(BUILD_SHARED_LIBS_WAS_ON YES)
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set(BUILD_SHARED_LIBS OFF)
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endif()
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if(CMAKE_REQUEST_PIC)
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set(CMAKE_POSITION_INDEPENDENT_CODE ON)
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endif()
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add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
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set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
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${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
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${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
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${LAMMPS_LIB_KOKKOS_BIN_DIR})
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target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS})
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target_link_libraries(lammps PRIVATE kokkos)
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target_link_libraries(lmp PRIVATE kokkos)
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if(BUILD_SHARED_LIBS_WAS_ON)
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set(BUILD_SHARED_LIBS ON)
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endif()
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endif()
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target_compile_definitions(lammps PUBLIC $<BUILD_INTERFACE:LMP_KOKKOS>)
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set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
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set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/atom_map_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
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if(PKG_KSPACE)
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list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/grid3d_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp)
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if(Kokkos_ENABLE_CUDA)
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if(NOT (FFT STREQUAL "KISS"))
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target_compile_definitions(lammps PRIVATE -DFFT_CUFFT)
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target_link_libraries(lammps PRIVATE cufft)
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endif()
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elseif(Kokkos_ENABLE_HIP)
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if(NOT (FFT STREQUAL "KISS"))
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target_compile_definitions(lammps PRIVATE -DFFT_HIPFFT)
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target_link_libraries(lammps PRIVATE hipfft)
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endif()
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endif()
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endif()
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if(PKG_ML-IAP)
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list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/mliap_data_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/mliap_descriptor_so3_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/mliap_model_linear_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/mliap_model_python_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/mliap_unified_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/mliap_so3_kokkos.cpp)
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# Add KOKKOS version of ML-IAP Python coupling if non-KOKKOS version is included
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if(MLIAP_ENABLE_PYTHON AND Cythonize_EXECUTABLE)
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file(GLOB MLIAP_KOKKOS_CYTHON_SRC ${CONFIGURE_DEPENDS} ${LAMMPS_SOURCE_DIR}/KOKKOS/*.pyx)
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foreach(MLIAP_CYTHON_FILE ${MLIAP_KOKKOS_CYTHON_SRC})
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get_filename_component(MLIAP_CYTHON_BASE ${MLIAP_CYTHON_FILE} NAME_WE)
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add_custom_command(OUTPUT ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.h
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COMMAND ${CMAKE_COMMAND} -E copy_if_different ${MLIAP_CYTHON_FILE} ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx
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COMMAND ${Cythonize_EXECUTABLE} -3 ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx
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WORKING_DIRECTORY ${MLIAP_BINARY_DIR}
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MAIN_DEPENDENCY ${MLIAP_CYTHON_FILE}
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COMMENT "Generating C++ sources with cythonize...")
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list(APPEND KOKKOS_PKG_SOURCES ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp)
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endforeach()
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endif()
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endif()
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if(PKG_PHONON)
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list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/dynamical_matrix_kokkos.cpp)
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list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/third_order_kokkos.cpp)
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endif()
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set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
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# detects styles which have KOKKOS version
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RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)
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# register kokkos-only styles
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RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
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RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
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RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h)
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if(PKG_DPD-REACT)
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get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
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list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp)
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RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h)
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set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
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endif()
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get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
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target_sources(lammps PRIVATE ${KOKKOS_PKG_SOURCES})
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target_include_directories(lammps PUBLIC $<BUILD_INTERFACE:${KOKKOS_PKG_SOURCES_DIR}>)
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