2 # This file is part of the GROMACS molecular simulation package.
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5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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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_LIBGROMACS_GPU_IMPL_SOURCES)
43 set_property(GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
44 set_property(GLOBAL PROPERTY GMX_AVX_512_SOURCE)
46 function (_gmx_add_files_to_property PROPERTY)
47 foreach (_file ${ARGN})
48 if (IS_ABSOLUTE "${_file}")
49 set_property(GLOBAL APPEND PROPERTY ${PROPERTY} ${_file})
51 set_property(GLOBAL APPEND PROPERTY ${PROPERTY}
52 ${CMAKE_CURRENT_LIST_DIR}/${_file})
57 function (gmx_add_libgromacs_sources)
58 _gmx_add_files_to_property(GMX_LIBGROMACS_SOURCES ${ARGN})
61 # TODO Reconsider this, as the CUDA driver API is probably a simpler
62 # approach, at least for the build system. See Redmine #2530
63 function (gmx_compile_cpp_as_cuda)
64 _gmx_add_files_to_property(GMX_LIBGROMACS_GPU_IMPL_SOURCES ${ARGN})
67 function (gmx_install_headers)
68 if (NOT GMX_BUILD_MDRUN_ONLY)
69 file(RELATIVE_PATH _dest ${PROJECT_SOURCE_DIR}/src ${CMAKE_CURRENT_LIST_DIR})
71 DESTINATION "${INCL_INSTALL_DIR}/${_dest}"
72 COMPONENT development)
74 _gmx_add_files_to_property(GMX_INSTALLED_HEADERS ${ARGN})
77 function (gmx_write_installed_header_list)
78 get_property(_list GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
79 string(REPLACE ";" "\n" _list "${_list}")
80 # TODO: Make this only update the file timestamp if the contents actually change.
81 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/installed-headers.txt "${_list}")
84 add_subdirectory(gmxlib)
85 add_subdirectory(mdlib)
86 add_subdirectory(applied-forces)
87 add_subdirectory(listed-forces)
88 add_subdirectory(commandline)
89 add_subdirectory(domdec)
90 add_subdirectory(ewald)
92 add_subdirectory(gpu_utils)
93 add_subdirectory(hardware)
94 add_subdirectory(linearalgebra)
95 add_subdirectory(math)
96 add_subdirectory(mdrun)
97 add_subdirectory(mdrunutility)
98 add_subdirectory(mdtypes)
99 add_subdirectory(onlinehelp)
100 add_subdirectory(options)
101 add_subdirectory(pbcutil)
102 add_subdirectory(random)
103 add_subdirectory(tables)
104 add_subdirectory(taskassignment)
105 add_subdirectory(timing)
106 add_subdirectory(topology)
107 add_subdirectory(trajectory)
108 add_subdirectory(utility)
109 add_subdirectory(fileio)
110 add_subdirectory(swap)
111 add_subdirectory(essentialdynamics)
112 add_subdirectory(pulling)
113 add_subdirectory(awh)
114 add_subdirectory(simd)
115 add_subdirectory(imd)
116 if (NOT GMX_BUILD_MDRUN_ONLY)
117 add_subdirectory(gmxana)
118 add_subdirectory(gmxpreprocess)
119 add_subdirectory(correlationfunctions)
120 add_subdirectory(statistics)
121 add_subdirectory(analysisdata)
122 add_subdirectory(selection)
123 add_subdirectory(trajectoryanalysis)
124 add_subdirectory(energyanalysis)
125 add_subdirectory(tools)
128 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
129 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
131 # This would be the standard way to include thread_mpi, but
132 # we want libgromacs to link the functions directly
134 # add_subdirectory(thread_mpi)
136 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
138 tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src)
139 list(APPEND LIBGROMACS_SOURCES ${THREAD_MPI_SOURCES})
141 get_lmfit_properties(LMFIT_SOURCES LMFIT_LIBRARIES_TO_LINK LMFIT_INCLUDE_DIRECTORY LMFIT_INCLUDE_DIR_ORDER)
142 include_directories(${LMFIT_INCLUDE_DIR_ORDER} SYSTEM "${LMFIT_INCLUDE_DIRECTORY}")
143 list(APPEND LIBGROMACS_SOURCES ${LMFIT_SOURCES})
145 configure_file(version.h.cmakein version.h)
154 ${CMAKE_CURRENT_BINARY_DIR}/version.h
157 # This code is here instead of utility/CMakeLists.txt, because CMake
158 # custom commands and source file properties can only be set in the directory
159 # that contains the target that uses them.
160 # TODO: Generate a header instead that can be included from baseversion.c.
161 # That probably simplifies things somewhat.
162 set(GENERATED_VERSION_FILE utility/baseversion-gen.c)
163 gmx_configure_version_file(
164 utility/baseversion-gen.c.cmakein ${GENERATED_VERSION_FILE}
166 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE})
168 # Mark some shared GPU implementation files to compile with CUDA if needed
170 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
171 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
174 # set up CUDA compilation with clang
176 foreach (_file ${LIBGROMACS_SOURCES})
177 get_filename_component(_ext ${_file} EXT)
178 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
179 if (${_ext} STREQUAL ".cu" OR _cuda_source_format)
180 gmx_compile_cuda_file_with_clang(${_file})
186 # Work around FindCUDA that prevents using target_link_libraries()
187 # with keywords otherwise...
188 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
189 if (NOT GMX_CLANG_CUDA)
190 cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
192 add_library(libgromacs ${LIBGROMACS_SOURCES})
194 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
196 add_library(libgromacs ${LIBGROMACS_SOURCES})
199 # Recent versions of gcc and clang give warnings on scanner.cpp, which
200 # is a generated source file. These are awkward to suppress inline, so
201 # we do it in the compilation command (after testing that the compiler
202 # supports the suppressions).
203 include(CheckCXXCompilerFlag)
204 check_cxx_compiler_flag(-Wno-unused HAS_NO_UNUSED)
206 set(_scanner_cpp_compiler_flags "${_scanner_cpp_compiler_flags} -Wno-unused-parameter -Wno-unused-function")
208 set_source_files_properties(selection/scanner.cpp PROPERTIES COMPILE_FLAGS "${_scanner_cpp_compiler_flags}")
210 if(SIMD_AVX_512_CXX_SUPPORTED)
211 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file
212 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
215 gmx_setup_tng_for_libgromacs()
217 target_link_libraries(libgromacs
220 ${GMX_EXTRA_LIBRARIES}
221 ${GMX_COMMON_LIBRARIES}
222 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
223 ${LMFIT_LIBRARIES_TO_LINK}
224 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS} ${OpenCL_LIBRARIES}
225 ${GMX_STDLIB_LIBRARIES}
227 ${GMX_PUBLIC_LIBRARIES}
229 set_target_properties(libgromacs PROPERTIES
230 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
231 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
232 VERSION ${LIBRARY_VERSION}
233 COMPILE_FLAGS "${OpenMP_C_FLAGS}")
235 gmx_write_installed_header_list()
237 # Only install the library in mdrun-only mode if it is actually necessary
239 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
240 install(TARGETS libgromacs
242 LIBRARY DESTINATION ${LIB_INSTALL_DIR}
243 RUNTIME DESTINATION ${BIN_INSTALL_DIR}
244 ARCHIVE DESTINATION ${LIB_INSTALL_DIR}
248 if (NOT GMX_BUILD_MDRUN_ONLY)
249 include(InstallLibInfo.cmake)
252 # Technically, the user could want to do this for an OpenCL build
253 # using the CUDA runtime, but currently there's no reason to want to
255 if (INSTALL_CUDART_LIB) #can be set manual by user
257 foreach(CUDA_LIB ${CUDA_LIBRARIES})
258 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
259 if(IS_CUDART) #libcuda should not be installed
260 #install also name-links (linker uses those)
261 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
262 install(FILES ${CUDA_LIBS} DESTINATION
263 ${LIB_INSTALL_DIR} COMPONENT libraries)
267 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
272 set(OPENCL_KERNELS ${MDLIB_OPENCL_KERNELS})
274 install(FILES ${OPENCL_KERNELS} DESTINATION
275 ${OCL_INSTALL_DIR} COMPONENT libraries)
279 add_subdirectory(compat/tests)