2 # This file is part of the GROMACS molecular simulation package.
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33 # the research papers on the package. Check out http://www.gromacs.org.
35 set(LIBGROMACS_SOURCES)
38 include(gmxClangCudaUtils)
41 set_property(GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
42 set_property(GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
43 set_property(GLOBAL PROPERTY GMX_AVX_512_SOURCE)
45 function (_gmx_add_files_to_property PROPERTY)
46 foreach (_file ${ARGN})
47 if (IS_ABSOLUTE "${_file}")
48 set_property(GLOBAL APPEND PROPERTY ${PROPERTY} ${_file})
50 set_property(GLOBAL APPEND PROPERTY ${PROPERTY}
51 ${CMAKE_CURRENT_LIST_DIR}/${_file})
56 function (gmx_add_libgromacs_sources)
57 _gmx_add_files_to_property(GMX_LIBGROMACS_SOURCES ${ARGN})
60 function (gmx_install_headers)
61 if (NOT GMX_BUILD_MDRUN_ONLY)
62 file(RELATIVE_PATH _dest ${PROJECT_SOURCE_DIR}/src ${CMAKE_CURRENT_LIST_DIR})
64 DESTINATION "${INCL_INSTALL_DIR}/${_dest}"
65 COMPONENT development)
67 _gmx_add_files_to_property(GMX_INSTALLED_HEADERS ${ARGN})
70 function (gmx_write_installed_header_list)
71 get_property(_list GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
72 string(REPLACE ";" "\n" _list "${_list}")
73 # TODO: Make this only update the file timestamp if the contents actually change.
74 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/installed-headers.txt "${_list}")
77 add_subdirectory(gmxlib)
78 add_subdirectory(mdlib)
79 add_subdirectory(applied-forces)
80 add_subdirectory(listed-forces)
81 add_subdirectory(commandline)
82 add_subdirectory(domdec)
83 add_subdirectory(ewald)
85 add_subdirectory(gpu_utils)
86 add_subdirectory(hardware)
87 add_subdirectory(linearalgebra)
88 add_subdirectory(math)
89 add_subdirectory(mdrun)
90 add_subdirectory(mdrunutility)
91 add_subdirectory(mdtypes)
92 add_subdirectory(onlinehelp)
93 add_subdirectory(options)
94 add_subdirectory(pbcutil)
95 add_subdirectory(random)
96 add_subdirectory(tables)
97 add_subdirectory(taskassignment)
98 add_subdirectory(timing)
99 add_subdirectory(topology)
100 add_subdirectory(trajectory)
101 add_subdirectory(utility)
102 add_subdirectory(fileio)
103 add_subdirectory(swap)
104 add_subdirectory(essentialdynamics)
105 add_subdirectory(pulling)
106 add_subdirectory(awh)
107 add_subdirectory(simd)
108 add_subdirectory(imd)
109 if (NOT GMX_BUILD_MDRUN_ONLY)
110 add_subdirectory(gmxana)
111 add_subdirectory(gmxpreprocess)
112 add_subdirectory(correlationfunctions)
113 add_subdirectory(statistics)
114 add_subdirectory(analysisdata)
115 add_subdirectory(selection)
116 add_subdirectory(trajectoryanalysis)
117 add_subdirectory(energyanalysis)
118 add_subdirectory(tools)
121 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
122 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
124 # This would be the standard way to include thread_mpi, but
125 # we want libgromacs to link the functions directly
127 # add_subdirectory(thread_mpi)
129 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
131 tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src)
132 list(APPEND LIBGROMACS_SOURCES ${THREAD_MPI_SOURCES})
134 get_lmfit_properties(LMFIT_SOURCES LMFIT_LIBRARIES_TO_LINK LMFIT_INCLUDE_DIRECTORY LMFIT_INCLUDE_DIR_ORDER)
135 include_directories(${LMFIT_INCLUDE_DIR_ORDER} SYSTEM "${LMFIT_INCLUDE_DIRECTORY}")
136 list(APPEND LIBGROMACS_SOURCES ${LMFIT_SOURCES})
138 configure_file(version.h.cmakein version.h)
147 ${CMAKE_CURRENT_BINARY_DIR}/version.h
150 # This code is here instead of utility/CMakeLists.txt, because CMake
151 # custom commands and source file properties can only be set in the directory
152 # that contains the target that uses them.
153 # TODO: Generate a header instead that can be included from baseversion.c.
154 # That probably simplifies things somewhat.
155 set(GENERATED_VERSION_FILE utility/baseversion-gen.c)
156 gmx_configure_version_file(
157 utility/baseversion-gen.c.cmakein ${GENERATED_VERSION_FILE}
159 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE})
161 # set up CUDA compilation with clang
163 foreach (_file ${LIBGROMACS_SOURCES})
164 get_filename_component(_ext ${_file} EXT)
165 if (${_ext} STREQUAL ".cu")
166 gmx_compile_cuda_file_with_clang(${_file})
172 # Work around FindCUDA that prevents using target_link_libraries()
173 # with keywords otherwise...
174 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
175 if (NOT GMX_CLANG_CUDA)
176 cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
178 add_library(libgromacs ${LIBGROMACS_SOURCES})
180 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
182 add_library(libgromacs ${LIBGROMACS_SOURCES})
185 # Recent versions of gcc and clang give warnings on scanner.cpp, which
186 # is a generated source file. These are awkward to suppress inline, so
187 # we do it in the compilation command (after testing that the compiler
188 # supports the suppressions).
189 include(CheckCXXCompilerFlag)
190 check_cxx_compiler_flag(-Wno-unused HAS_NO_UNUSED)
192 set(_scanner_cpp_compiler_flags "${_scanner_cpp_compiler_flags} -Wno-unused-parameter -Wno-unused-function")
194 set_source_files_properties(selection/scanner.cpp PROPERTIES COMPILE_FLAGS "${_scanner_cpp_compiler_flags}")
196 if(SIMD_AVX_512_CXX_SUPPORTED)
197 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file
198 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
201 gmx_setup_tng_for_libgromacs()
203 target_link_libraries(libgromacs
206 ${GMX_EXTRA_LIBRARIES}
207 ${GMX_COMMON_LIBRARIES}
208 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
209 ${LMFIT_LIBRARIES_TO_LINK}
210 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS} ${OpenCL_LIBRARIES}
211 ${GMX_STDLIB_LIBRARIES}
213 ${GMX_PUBLIC_LIBRARIES}
215 set_target_properties(libgromacs PROPERTIES
216 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
217 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
218 VERSION ${LIBRARY_VERSION}
219 COMPILE_FLAGS "${OpenMP_C_FLAGS}")
221 gmx_write_installed_header_list()
223 # Only install the library in mdrun-only mode if it is actually necessary
225 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
226 install(TARGETS libgromacs
228 LIBRARY DESTINATION ${LIB_INSTALL_DIR}
229 RUNTIME DESTINATION ${BIN_INSTALL_DIR}
230 ARCHIVE DESTINATION ${LIB_INSTALL_DIR}
234 if (NOT GMX_BUILD_MDRUN_ONLY)
235 include(InstallLibInfo.cmake)
238 # Technically, the user could want to do this for an OpenCL build
239 # using the CUDA runtime, but currently there's no reason to want to
241 if (INSTALL_CUDART_LIB) #can be set manual by user
243 foreach(CUDA_LIB ${CUDA_LIBRARIES})
244 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
245 if(IS_CUDART) #libcuda should not be installed
246 #install also name-links (linker uses those)
247 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
248 install(FILES ${CUDA_LIBS} DESTINATION
249 ${LIB_INSTALL_DIR} COMPONENT libraries)
253 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
258 set(OPENCL_KERNELS ${MDLIB_OPENCL_KERNELS})
260 install(FILES ${OPENCL_KERNELS} DESTINATION
261 ${OCL_INSTALL_DIR} COMPONENT libraries)
265 add_subdirectory(compat/tests)