2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2010,2011,2012,2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
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14 # GROMACS is distributed in the hope that it will be useful,
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17 # Lesser General Public License for more details.
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32 # To help us fund GROMACS development, we humbly ask that you cite
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 add_library(libgromacs_external OBJECT "")
47 add_library(libgromacs_generated OBJECT "")
48 if (BUILD_SHARED_LIBS)
49 set_target_properties(libgromacs_external PROPERTIES POSITION_INDEPENDENT_CODE true)
50 set_target_properties(libgromacs_generated PROPERTIES POSITION_INDEPENDENT_CODE true)
53 function (_gmx_add_files_to_property PROPERTY)
54 foreach (_file ${ARGN})
55 if (IS_ABSOLUTE "${_file}")
56 set_property(GLOBAL APPEND PROPERTY ${PROPERTY} ${_file})
58 set_property(GLOBAL APPEND PROPERTY ${PROPERTY}
59 ${CMAKE_CURRENT_LIST_DIR}/${_file})
64 function (gmx_add_libgromacs_sources)
65 _gmx_add_files_to_property(GMX_LIBGROMACS_SOURCES ${ARGN})
68 # TODO Reconsider this, as the CUDA driver API is probably a simpler
69 # approach, at least for the build system. See Redmine #2530
70 function (gmx_compile_cpp_as_cuda)
71 _gmx_add_files_to_property(GMX_LIBGROMACS_GPU_IMPL_SOURCES ${ARGN})
74 function (gmx_install_headers)
75 if (NOT GMX_BUILD_MDRUN_ONLY)
76 file(RELATIVE_PATH _dest ${PROJECT_SOURCE_DIR}/src ${CMAKE_CURRENT_LIST_DIR})
78 DESTINATION "${INCL_INSTALL_DIR}/${_dest}"
79 COMPONENT development)
81 _gmx_add_files_to_property(GMX_INSTALLED_HEADERS ${ARGN})
84 function (gmx_write_installed_header_list)
85 get_property(_list GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
86 string(REPLACE ";" "\n" _list "${_list}")
87 # TODO: Make this only update the file timestamp if the contents actually change.
88 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/installed-headers.txt "${_list}")
91 add_subdirectory(gmxlib)
92 add_subdirectory(mdlib)
93 add_subdirectory(applied-forces)
94 add_subdirectory(listed-forces)
95 add_subdirectory(commandline)
96 add_subdirectory(domdec)
97 add_subdirectory(ewald)
99 add_subdirectory(gpu_utils)
100 add_subdirectory(hardware)
101 add_subdirectory(linearalgebra)
102 add_subdirectory(math)
103 add_subdirectory(mdrun)
104 add_subdirectory(mdrunutility)
105 add_subdirectory(mdtypes)
106 add_subdirectory(onlinehelp)
107 add_subdirectory(options)
108 add_subdirectory(pbcutil)
109 add_subdirectory(random)
110 add_subdirectory(tables)
111 add_subdirectory(taskassignment)
112 add_subdirectory(timing)
113 add_subdirectory(topology)
114 add_subdirectory(trajectory)
115 add_subdirectory(utility)
116 add_subdirectory(fileio)
117 add_subdirectory(swap)
118 add_subdirectory(essentialdynamics)
119 add_subdirectory(pulling)
120 add_subdirectory(awh)
121 add_subdirectory(simd)
122 add_subdirectory(imd)
123 if (NOT GMX_BUILD_MDRUN_ONLY)
124 add_subdirectory(gmxana)
125 add_subdirectory(gmxpreprocess)
126 add_subdirectory(correlationfunctions)
127 add_subdirectory(statistics)
128 add_subdirectory(analysisdata)
129 add_subdirectory(selection)
130 add_subdirectory(trajectoryanalysis)
131 add_subdirectory(energyanalysis)
132 add_subdirectory(tools)
135 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
136 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
138 # This would be the standard way to include thread_mpi, but
139 # we want libgromacs to link the functions directly
141 # add_subdirectory(thread_mpi)
143 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
145 tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src)
146 target_sources(libgromacs_external PRIVATE ${THREAD_MPI_SOURCES})
148 configure_file(version.h.cmakein version.h)
157 ${CMAKE_CURRENT_BINARY_DIR}/version.h
160 # This code is here instead of utility/CMakeLists.txt, because CMake
161 # custom commands and source file properties can only be set in the directory
162 # that contains the target that uses them.
163 # TODO: Generate a header instead that can be included from baseversion.c.
164 # That probably simplifies things somewhat.
165 set(GENERATED_VERSION_FILE utility/baseversion-gen.c)
166 gmx_configure_version_file(
167 utility/baseversion-gen.c.cmakein ${GENERATED_VERSION_FILE}
169 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE}
170 $<TARGET_OBJECTS:libgromacs_external>
171 $<TARGET_OBJECTS:libgromacs_generated>)
173 # Mark some shared GPU implementation files to compile with CUDA if needed
175 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
176 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
179 # set up CUDA compilation with clang
181 foreach (_file ${LIBGROMACS_SOURCES})
182 get_filename_component(_ext ${_file} EXT)
183 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
184 if (${_ext} STREQUAL ".cu" OR _cuda_source_format)
185 gmx_compile_cuda_file_with_clang(${_file})
191 # Work around FindCUDA that prevents using target_link_libraries()
192 # with keywords otherwise...
193 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
194 if (NOT GMX_CLANG_CUDA)
195 cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
197 add_library(libgromacs ${LIBGROMACS_SOURCES})
199 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
201 add_library(libgromacs ${LIBGROMACS_SOURCES})
205 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
206 mark_as_advanced(GMX_EXTERNAL_CLFFT)
208 # Default to using clFFT found on the system
211 if (GMX_EXTERNAL_CLFFT)
212 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
215 # Fall back on the internal version
216 set (_clFFT_dir ../external/clFFT/src)
217 add_subdirectory(${_clFFT_dir} clFFT-build)
218 target_sources(libgromacs PRIVATE
219 $<TARGET_OBJECTS:clFFT>
221 target_include_directories(libgromacs PRIVATE ${_clFFT_dir}/include)
222 # Use the magic variable for how to link any library needed for
223 # dlopen, etc. which is -ldl where needed, and empty otherwise
224 # (e.g. Windows, BSD, Mac).
225 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
227 target_link_libraries(libgromacs PRIVATE clFFT)
231 # Recent versions of gcc and clang give warnings on scanner.cpp, which
232 # is a generated source file. These are awkward to suppress inline, so
233 # we do it in the compilation command (after testing that the compiler
234 # supports the suppressions).
235 include(CheckCXXCompilerFlag)
236 check_cxx_compiler_flag(-Wno-unused HAS_NO_UNUSED)
238 set(_scanner_cpp_compiler_flags "${_scanner_cpp_compiler_flags} -Wno-unused-parameter -Wno-unused-function")
240 set_source_files_properties(selection/scanner.cpp PROPERTIES COMPILE_FLAGS "${_scanner_cpp_compiler_flags}")
242 if(SIMD_AVX_512_CXX_SUPPORTED)
243 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file
244 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
247 gmx_setup_tng_for_libgromacs()
249 target_link_libraries(libgromacs
252 ${GMX_EXTRA_LIBRARIES}
253 ${GMX_COMMON_LIBRARIES}
254 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
255 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS}
257 ${GMX_STDLIB_LIBRARIES}
259 ${GMX_PUBLIC_LIBRARIES}
261 set_target_properties(libgromacs PROPERTIES
262 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
263 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
264 VERSION ${LIBRARY_VERSION}
265 COMPILE_FLAGS "${OpenMP_C_FLAGS}")
268 target_link_libraries(libgromacs PRIVATE lmfit)
271 set(CLANG_TIDY "clang-tidy" CACHE STRING "Name of clang-tidy executable")
272 find_program(CLANG_TIDY_EXE NAMES "${CLANG_TIDY}"
273 DOC "Path to clang-tidy executable")
274 if(NOT CLANG_TIDY_EXE)
275 message(ERROR "clang-tidy not found.")
277 if(CMAKE_VERSION VERSION_LESS "3.6")
278 message(ERROR "clang-tidy support requires cmake 3.6.")
280 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY "${CLANG_TIDY_EXE};--checks=\
281 -clang-analyzer-security.insecureAPI.strcpy,-clang-analyzer-core.NullDereference,\
282 bugprone-*,misc-*,readability-*,performance-*,mpi-*,\
283 -misc-misplaced-widening-cast,-readability-named-parameter,\
284 -misc-misplaced-const,\
285 -misc-incorrect-roundings,-misc-macro-parentheses,-readability-function-size,-readability-else-after-return,\
286 -readability-inconsistent-declaration-parameter-name,-misc-throw-by-value-catch-by-reference,\
287 -readability-non-const-parameter,-readability-implicit-bool-conversion,\
288 modernize-use-nullptr,modernize-use-emplace;-warnings-as-errors=*;-fix")
291 gmx_write_installed_header_list()
293 # Only install the library in mdrun-only mode if it is actually necessary
295 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
296 install(TARGETS libgromacs
298 LIBRARY DESTINATION ${LIB_INSTALL_DIR}
299 RUNTIME DESTINATION ${BIN_INSTALL_DIR}
300 ARCHIVE DESTINATION ${LIB_INSTALL_DIR}
304 if (NOT GMX_BUILD_MDRUN_ONLY)
305 include(InstallLibInfo.cmake)
308 # Technically, the user could want to do this for an OpenCL build
309 # using the CUDA runtime, but currently there's no reason to want to
311 if (INSTALL_CUDART_LIB) #can be set manual by user
313 foreach(CUDA_LIB ${CUDA_LIBRARIES})
314 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
315 if(IS_CUDART) #libcuda should not be installed
316 #install also name-links (linker uses those)
317 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
318 install(FILES ${CUDA_LIBS} DESTINATION
319 ${LIB_INSTALL_DIR} COMPONENT libraries)
323 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
328 set(OPENCL_KERNELS ${MDLIB_OPENCL_KERNELS})
330 install(FILES ${OPENCL_KERNELS} DESTINATION
331 ${OCL_INSTALL_DIR} COMPONENT libraries)
335 add_subdirectory(compat/tests)