hillclimber 0.1.6__cp313-cp313-macosx_15_0_x86_64.whl

plumed/_lib/lib/plumed/patches/gromacs-2024.3.diff/src/gromacs/CMakeLists.txt

@@ -0,0 +1,575 @@
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright 2010- The GROMACS Authors
+# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
+# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# https://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at https://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out https://www.gromacs.org.
+
+if("${CMAKE_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_SOURCE_DIR}")
+    message(FATAL_ERROR "CMake called with the wrong directory; please use the top GROMACS directory (${CMAKE_CURRENT_SOURCE_DIR}/../../)")
+endif()
+
+include(${CMAKE_SOURCE_DIR}/Plumed.cmake)
+
+set(LIBGROMACS_SOURCES)
+
+if (GMX_CLANG_CUDA)
+    include(gmxClangCudaUtils)
+endif()
+
+set_property(GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
+set_property(GLOBAL PROPERTY CUDA_SOURCES)
+set_property(GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
+set_property(GLOBAL PROPERTY GMX_AVX_512_SOURCE)
+
+set(libgromacs_object_library_dependencies "")
+function (_gmx_add_files_to_property PROPERTY)
+    foreach (_file ${ARGN})
+        if (IS_ABSOLUTE "${_file}")
+            set_property(GLOBAL APPEND PROPERTY ${PROPERTY} ${_file})
+        else()
+            set_property(GLOBAL APPEND PROPERTY ${PROPERTY}
+                         ${CMAKE_CURRENT_LIST_DIR}/${_file})
+        endif()
+    endforeach()
+endfunction ()
+
+function (gmx_add_libgromacs_sources)
+    _gmx_add_files_to_property(GMX_LIBGROMACS_SOURCES ${ARGN})
+endfunction ()
+
+# Permit the configuration to disable compiling the many nbnxm kernels
+# and others involved in force calculations. Currently only
+# short-ranged and bonded kernels are disabled this way, but in future
+# others may be appropriate. Thus the cmake option is not specific to
+# nbnxm module.
+option(GMX_USE_SIMD_KERNELS "Whether to compile NBNXM and other SIMD kernels" ON)
+mark_as_advanced(GMX_USE_SIMD_KERNELS)
+
+# pulling is using the muparser target as well, so detect it early
+gmx_manage_muparser()
+
+# Add these contents first because linking their tests can take a lot
+# of time, so we want lots of parallel work still available after
+# linking starts.
+add_subdirectory(utility)
+# Add normal contents
+add_subdirectory(gmxlib)
+add_subdirectory(mdlib)
+add_subdirectory(applied_forces)
+add_subdirectory(listed_forces)
+add_subdirectory(nbnxm)
+add_subdirectory(commandline)
+add_subdirectory(domdec)
+add_subdirectory(ewald)
+add_subdirectory(fft)
+add_subdirectory(gpu_utils)
+add_subdirectory(hardware)
+add_subdirectory(linearalgebra)
+add_subdirectory(math)
+add_subdirectory(mdrun)
+add_subdirectory(mdrunutility)
+add_subdirectory(mdspan)
+add_subdirectory(mdtypes)
+add_subdirectory(onlinehelp)
+add_subdirectory(options)
+add_subdirectory(pbcutil)
+add_subdirectory(random)
+add_subdirectory(restraint)
+add_subdirectory(tables)
+add_subdirectory(taskassignment)
+add_subdirectory(timing)
+add_subdirectory(topology)
+add_subdirectory(trajectory)
+add_subdirectory(swap)
+add_subdirectory(essentialdynamics)
+add_subdirectory(pulling)
+add_subdirectory(simd)
+add_subdirectory(imd)
+add_subdirectory(compat)
+add_subdirectory(mimic)
+add_subdirectory(modularsimulator)
+add_subdirectory(gmxana)
+add_subdirectory(gmxpreprocess)
+add_subdirectory(correlationfunctions)
+add_subdirectory(statistics)
+add_subdirectory(analysisdata)
+add_subdirectory(coordinateio)
+add_subdirectory(trajectoryanalysis)
+add_subdirectory(energyanalysis)
+add_subdirectory(tools)
+
+get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
+list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
+
+# This would be the standard way to include thread_mpi, but
+# we want libgromacs to link the functions directly
+#if(GMX_THREAD_MPI)
+#    add_subdirectory(thread_mpi)
+#endif()
+#target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
+tmpi_get_source_list(THREAD_MPI_SOURCES ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/src)
+add_library(thread_mpi OBJECT ${THREAD_MPI_SOURCES})
+target_compile_definitions(thread_mpi PRIVATE HAVE_CONFIG_H)
+target_compile_definitions(thread_mpi PRIVATE TMPI_EXPORTS TMPI_USE_VISIBILITY)
+if(CYGWIN)
+    # Needs POSIX-isms for strdup, not just std-isms
+    target_compile_definitions(thread_mpi PRIVATE _POSIX_C_SOURCE=200809L)
+endif()
+gmx_target_compile_options(thread_mpi)
+if (WIN32)
+    gmx_target_warning_suppression(thread_mpi /wd4996 HAS_NO_MSVC_UNSAFE_FUNCTION)
+endif()
+list(APPEND libgromacs_object_library_dependencies thread_mpi)
+
+# This code is here instead of utility/CMakeLists.txt, because CMake
+# custom commands and source file properties can only be set in the directory
+# that contains the target that uses them.
+# TODO: Generate a header instead that can be included from baseversion.cpp.
+# That probably simplifies things somewhat.
+set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp)
+gmx_configure_version_file(
+    utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE}
+    REMOTE_HASH
+    EXTRA_VARS
+        GMX_SOURCE_DOI
+        GMX_RELEASE_HASH
+        GMX_SOURCE_HASH
+        )
+list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE})
+
+# Mark some shared GPU implementation files to compile with CUDA if needed
+if (GMX_GPU_CUDA)
+    get_property(CUDA_SOURCES GLOBAL PROPERTY CUDA_SOURCES)
+    set_source_files_properties(${CUDA_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
+endif()
+
+if (GMX_GPU_CUDA)
+    if(GMX_USE_cuFFTMp)
+        # needed as we need to include cufftmp include path before CUDA include path
+        cuda_include_directories(${cuFFTMp_INCLUDE_DIR})
+    endif()
+    # Work around FindCUDA that prevents using target_link_libraries()
+    # with keywords otherwise...
+    set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
+
+    if (NOT GMX_CLANG_CUDA AND NOT GMX_NVSHMEM)
+        gmx_cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
+    else()
+        add_library(libgromacs ${LIBGROMACS_SOURCES})
+    endif()
+
+    #we cannot link with both cufftmp and cufft
+    if(GMX_USE_cuFFTMp)
+        target_link_libraries(libgromacs PRIVATE ${cuFFTMp_LIBRARY})
+        target_include_directories(libgromacs PRIVATE ${cuFFTMp_INCLUDE_DIR})
+    else()
+        target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
+    endif()
+    if (GMX_NVSHMEM)
+        set_target_properties(libgromacs PROPERTIES CUDA_SEPARABLE_COMPILATION ON)
+        # -fvisibility=hidden is required to be passed during device link phase to hide the
+        # libnvshmem_device.a symbols in libgromacs in order to allow application/tests to link
+        # libnvshmem_device.a for their nvshmem kernel as well while linking with libgromacs.
+        # not setting this causes runtime failure.
+        target_link_options(libgromacs PRIVATE $<DEVICE_LINK:-fvisibility=hidden>)
+        set_target_properties(libgromacs PROPERTIES CUDA_RESOLVE_DEVICE_SYMBOLS ON)
+        target_link_libraries(libgromacs PRIVATE nvshmem_host_lib nvshmem_device_lib)
+        # NVSHMEM only supports SM 60+ so we make use of filtered GMX_NVSHMEM_LINK_ARCHS
+        set_target_properties(libgromacs PROPERTIES CUDA_ARCHITECTURES "${GMX_NVSHMEM_LINK_ARCHS}")
+    endif()
+    if (GMX_USE_cuFFTMp OR GMX_NVSHMEM)
+        # We need to PUBLIC link to the stub libraries nvml/cuda to WAR an issue
+        # with `bfd` linker which expects you always have dependencies on the link line.
+        # Also leaking path via the -rpath does not work with a stub library as the SONAME
+        # present inside these stub library (used by runtime) is *.so.1 instead of *.so as these
+        # stub library are meant only for compile time and the runtime version is a driver provided
+        # version which is not present on the system where driver is not installed.
+        # At some future release cmake will provide a workaround for this under the hood at which
+        # point we can use PRIVATE linking for these libs until then we stick with PUBLIC linking.
+        target_link_libraries(libgromacs PUBLIC ${GMX_CUDA_DRV_LIB} ${GMX_NVIDIA_ML_LIB})
+    endif()
+else()
+    add_library(libgromacs ${LIBGROMACS_SOURCES})
+endif()
+
+if (TARGET Heffte::Heffte)
+    target_link_libraries(libgromacs PRIVATE Heffte::Heffte)
+endif()
+
+if(GMX_GPU_FFT_ROCFFT)
+    target_link_libraries(libgromacs PRIVATE roc::rocfft)
+endif()
+
+target_link_libraries(libgromacs PRIVATE $<BUILD_INTERFACE:common>)
+# As long as the libgromacs target has source files that reference headers from
+# modules that don't provide CMake targets, libgromacs needs to use `src/`
+# amongst its include directories (to support `#include "gromacs/module/header.h"`).
+add_library(legacy_modules INTERFACE)
+target_include_directories(legacy_modules INTERFACE $<BUILD_INTERFACE:${CMAKE_SOURCE_DIR}/src>)
+target_link_libraries(libgromacs PRIVATE $<BUILD_INTERFACE:legacy_modules>)
+
+# Add these contents first because linking their tests can take a lot
+# of time, so we want lots of parallel work still available after
+# linking starts.
+add_subdirectory(fileio)
+add_subdirectory(selection)
+
+# Handle the object libraries that contain the source file
+# dependencies that need special handling because they are generated
+# or external code.
+foreach(object_library ${libgromacs_object_library_dependencies})
+    if (BUILD_SHARED_LIBS)
+        set_target_properties(${object_library} PROPERTIES POSITION_INDEPENDENT_CODE true)
+    endif()
+    target_include_directories(${object_library} SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
+    target_compile_definitions(${object_library} PRIVATE TMPI_USE_VISIBILITY)
+    target_link_libraries(${object_library} PRIVATE common)
+
+    # Add the sources from the object libraries to the main library.
+    target_sources(libgromacs PRIVATE $<TARGET_OBJECTS:${object_library}>)
+endforeach()
+gmx_target_compile_options(libgromacs)
+target_compile_definitions(libgromacs PRIVATE HAVE_CONFIG_H
+                                              TMPI_EXPORTS
+                                      PUBLIC TMPI_USE_VISIBILITY)
+
+target_include_directories(libgromacs SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
+
+if (GMX_GPU_FFT_CLFFT)
+    if (NOT GMX_GPU_OPENCL)
+        message(FATAL_ERROR "clFFT is only supported in OpenCL builds")
+    endif()
+    option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
+    mark_as_advanced(GMX_EXTERNAL_CLFFT)
+
+    # Default to using clFFT found on the system
+    # switch to quiet at the second run.
+    if (DEFINED clFFT_LIBRARY)
+        set (clFFT_FIND_QUIETLY TRUE)
+    endif()
+    find_package(clFFT)
+    if (NOT clFFT_FOUND)
+        if (GMX_EXTERNAL_CLFFT)
+            message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
+        endif()
+
+        if(MSVC)
+            message(FATAL_ERROR
+"An OpenCL build was requested with Visual Studio compiler, but GROMACS
+requires clFFT, which was not found on your system. GROMACS does bundle
+clFFT to help with building for OpenCL, but that clFFT has not yet been
+ported to the more recent versions of that compiler that GROMACS itself
+requires. Thus for now, OpenCL is not available with MSVC and the internal
+build of clFFT in GROMACS 2019 and newer. Either change compiler, try
+installing a clFFT package, use VkFFT by setting -DGMX_GPU_FFT_LIBRARY=VkFFT,
+or use GROMACS 2018.8 release (no longer maintained).")
+        endif()
+
+        # Fall back on the internal version
+        set (_clFFT_dir ../external/clFFT/src)
+        add_subdirectory(${_clFFT_dir} clFFT-build)
+        target_sources(libgromacs PRIVATE
+            $<TARGET_OBJECTS:clFFT>
+        )
+        target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include)
+        # Use the magic variable for how to link any library needed for
+        # dlopen, etc.  which is -ldl where needed, and empty otherwise
+        # (e.g. Windows, BSD, Mac).
+        target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
+    else()
+        target_link_libraries(libgromacs PRIVATE clFFT)
+    endif()
+endif()
+
+# Permit GROMACS code to include externally developed headers, such as
+# the functionality from the nonstd project that we use for
+# gmx::compat::optional. These are included as system headers so that
+# no warnings are issued from them.
+#
+# TODO Perhaps generalize this for all headers from src/external
+target_include_directories(libgromacs SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external)
+
+if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${GMX_SIMD_ACTIVE}" STREQUAL "AVX_512_KNL"))
+    # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file.
+    # On KNL this can cause illegal instruction because the compiler might use non KNL AVX instructions
+    # with the SIMD_AVX_512_CXX_FLAGS flags.
+    set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
+endif()
+
+# Do any special handling needed for .cpp files that use
+# CUDA runtime headers
+if (GMX_GPU_CUDA AND CMAKE_CXX_COMPILER_ID MATCHES "Clang")
+    foreach(_compile_flag ${NVCC_CLANG_SUPPRESSIONS_CXXFLAGS})
+        set(GMX_CUDA_CLANG_FLAGS "${GMX_CUDA_CLANG_FLAGS} ${_compile_flag}")
+    endforeach()
+    if (GMX_CLANG_CUDA)
+        foreach (_file ${LIBGROMACS_SOURCES})
+            get_filename_component(_ext ${_file} EXT)
+            get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
+            if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format)
+                gmx_compile_cuda_file_with_clang(${_file})
+            endif()
+        endforeach()
+    else()
+        get_property(CUDA_SOURCES GLOBAL PROPERTY CUDA_SOURCES)
+        set_source_files_properties(${CUDA_SOURCES} PROPERTIES COMPILE_FLAGS ${GMX_CUDA_CLANG_FLAGS})
+    endif()
+endif()
+
+# Only add the -fsycl flag to sources that really need it
+if (GMX_GPU_SYCL)
+    get_property(SYCL_SOURCES GLOBAL PROPERTY SYCL_SOURCES)
+    add_sycl_to_target(TARGET libgromacs SOURCES ${SYCL_SOURCES})
+endif()
+
+gmx_setup_tng_for_libgromacs()
+
+# We apply the SYCL flag explicitly just for libgromacs, since bugs in the beta versions of
+# icpx/dpcpp leads to crashes if we try to link an library without any SYCL code with the
+# -fsycl flag enabled. Once that bug is fixed, we should change it to simply add
+# SYCL_CXX_FLAGS to GMX_SHARED_LINKER_FLAGS.
+target_link_libraries(libgromacs
+                      PRIVATE
+                      ${EXTRAE_LIBRARIES}
+                      ${GMX_EXTRA_LIBRARIES}
+                      ${GMX_COMMON_LIBRARIES}
+                      ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
+                      ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS}
+                      ${SYCL_CXX_FLAGS}
+                      ${OpenCL_LIBRARIES}
+                      $<$<PLATFORM_ID:SunOS>:socket>
+                      PUBLIC
+                      ${GMX_PUBLIC_LIBRARIES}
+                      ${PLUMED_LOAD}
+                      )
+target_link_libraries(libgromacs PRIVATE legacy_api)
+# Dependencies from libgromacs to the modules are set up here, but
+# once the add_subdirectory() commands are re-ordered then
+# responsibility for setting this up will move to the respective
+# modules.
+target_link_libraries(libgromacs PRIVATE
+                      $<BUILD_INTERFACE:analysisdata>
+                      $<BUILD_INTERFACE:applied_forces>
+                      $<BUILD_INTERFACE:commandline>
+                      $<BUILD_INTERFACE:compat>
+                      $<BUILD_INTERFACE:coordinateio>
+                      $<BUILD_INTERFACE:correlationfunctions>
+                      $<BUILD_INTERFACE:domdec>
+                      $<BUILD_INTERFACE:energyanalysis>
+                      $<BUILD_INTERFACE:essentialdynamics>
+                      $<BUILD_INTERFACE:ewald>
+                      $<BUILD_INTERFACE:fft>
+                      $<BUILD_INTERFACE:fileio>
+                      $<BUILD_INTERFACE:gmxana>
+                      $<BUILD_INTERFACE:gmxlib>
+                      $<BUILD_INTERFACE:gmxpreprocess>
+                      $<BUILD_INTERFACE:gpu_utils>
+                      $<BUILD_INTERFACE:hardware>
+                      $<BUILD_INTERFACE:imd>
+                      $<BUILD_INTERFACE:linearalgebra>
+                      $<BUILD_INTERFACE:listed_forces>
+                      $<BUILD_INTERFACE:math>
+                      $<BUILD_INTERFACE:mdlib>
+                      $<BUILD_INTERFACE:mdrun>
+                      $<BUILD_INTERFACE:mdrunutility>
+                      $<BUILD_INTERFACE:mdspan>
+                      $<BUILD_INTERFACE:mdtypes>
+                      $<BUILD_INTERFACE:mimic>
+                      $<BUILD_INTERFACE:modularsimulator>
+                      $<BUILD_INTERFACE:nbnxm>
+                      $<BUILD_INTERFACE:onlinehelp>
+                      $<BUILD_INTERFACE:options>
+                      $<BUILD_INTERFACE:pbcutil>
+                      $<BUILD_INTERFACE:pulling>
+                      $<BUILD_INTERFACE:random>
+                      $<BUILD_INTERFACE:restraint>
+                      $<BUILD_INTERFACE:selection>
+                      $<BUILD_INTERFACE:simd>
+                      $<BUILD_INTERFACE:statistics>
+                      $<BUILD_INTERFACE:swap>
+                      $<BUILD_INTERFACE:tables>
+                      $<BUILD_INTERFACE:taskassignment>
+                      $<BUILD_INTERFACE:timing>
+                      $<BUILD_INTERFACE:tools>
+                      $<BUILD_INTERFACE:topology>
+                      $<BUILD_INTERFACE:trajectory>
+                      $<BUILD_INTERFACE:trajectoryanalysis>
+                      $<BUILD_INTERFACE:utility>
+    )
+if (GMX_OPENMP)
+    target_link_libraries(libgromacs PUBLIC OpenMP::OpenMP_CXX)
+endif()
+set_target_properties(libgromacs PROPERTIES
+                      OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
+                      SOVERSION ${LIBRARY_SOVERSION_MAJOR}
+                      VERSION ${LIBRARY_VERSION}
+                      )
+
+gmx_manage_lmfit()
+target_link_libraries(libgromacs PRIVATE lmfit)
+target_link_libraries(libgromacs PRIVATE muparser::muparser)
+gmx_manage_colvars()
+target_link_libraries(libgromacs PRIVATE colvars)
+
+# Make sure we fix "everything" found by compilers that support that
+gmx_warn_on_everything(libgromacs)
+if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+   target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000
+     #Control flow warnings are disabled because the commond line output is insufficient. There is no tool
+     #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support.
+     /wd6001  #uninitialized memory
+     /wd6011  #derefencing NULL
+     /wd6053  #prior call not zero-terminate
+     /wd6054  #might not be zero-terminated
+     /wd6385  #reading invalid data
+     /wd6386  #buffer overrun
+     /wd6387  #could be '0'
+     /wd28199 #uninitialized memory
+     # For compile time constant (e.g. templates) the following warnings have flase postives
+     /wd6239  #(<non-zero> && <expr>)
+     /wd6240  #(<expr> && <non-zero>)
+     /wd6294  #Ill-defined for-loop
+     /wd6326  #comparison of constant with other constant
+     /wd28020 #expression involving parameter is not true
+     # Misc
+     /wd6330  #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..))
+     /wd6993  #OpenMP ignored
+     #TODO
+     /wd6031  #return value ignored (important - mostly warnigns about sscanf)
+     /wd6244  #hides declaration (known issue - we ingore similar warnings for other compilers)
+     /wd6246  #hides declaration
+     >
+   )
+endif()
+
+if (GMX_CLANG_TIDY)
+   # Temporarily exclude Colvars headers to silence warnings from code that is not built with GROMACS
+   # TODO: remove this when clang-tidy >= 14 is used
+   set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY
+       "${CLANG_TIDY_EXE};-warnings-as-errors=*;-header-filter=^(?!.*src/external/colvars).*")
+endif()
+
+# TODO: Stop installing libgromacs. Possibly allow installation during deprecation period with GMX_INSTALL_LEGACY_API.
+if (BUILD_SHARED_LIBS)
+    install(TARGETS libgromacs
+            EXPORT libgromacs
+            LIBRARY
+                DESTINATION ${CMAKE_INSTALL_LIBDIR}
+                COMPONENT libraries
+            RUNTIME
+                DESTINATION ${CMAKE_INSTALL_BINDIR}
+                COMPONENT libraries
+            ARCHIVE
+                DESTINATION ${CMAKE_INSTALL_LIBDIR}
+                COMPONENT libraries
+            INCLUDES DESTINATION include)
+    target_compile_definitions(libgromacs PUBLIC $<INSTALL_INTERFACE:GMX_DOUBLE=${GMX_DOUBLE_VALUE}>)
+    # legacy headers use c++17 features, so consumer codes need to use that standard, too
+    if(GMX_INSTALL_LEGACY_API)
+        target_compile_features(libgromacs INTERFACE cxx_std_${CMAKE_CXX_STANDARD})
+    endif()
+    # only install pkg-config and cmake target files when library is installed
+    include(InstallLibInfo.cmake)
+endif()
+add_library(Gromacs::libgromacs ALIAS libgromacs)
+
+
+# Technically, the user could want to do this for an OpenCL build
+# using the CUDA runtime, but currently there's no reason to want to
+# do that.
+if (INSTALL_CUDART_LIB) #can be set manual by user
+    if (GMX_GPU_CUDA)
+        foreach(CUDA_LIB ${CUDA_LIBRARIES})
+            string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
+            if(IS_CUDART) #libcuda should not be installed
+                #install also name-links (linker uses those)
+                file(GLOB CUDA_LIBS ${CUDA_LIB}*)
+                install(FILES ${CUDA_LIBS} DESTINATION
+                    ${CMAKE_INSTALL_LIBDIR} COMPONENT libraries)
+            endif()
+        endforeach()
+    else()
+        message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
+    endif()
+endif()
+
+if(GMX_GPU_OPENCL)
+    # Install the utility headers
+    file(GLOB OPENCL_INSTALLED_FILES
+        gpu_utils/vectype_ops.clh
+        gpu_utils/device_utils.clh
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/gpu_utils
+        COMPONENT libraries)
+    file(GLOB OPENCL_INSTALLED_FILES
+        pbcutil/ishift.h
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/pbcutil
+        COMPONENT libraries)
+
+    # Install the NBNXM source and headers
+    file(GLOB OPENCL_INSTALLED_FILES
+        nbnxm/constants.h
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm
+        COMPONENT libraries)
+    file(GLOB OPENCL_INSTALLED_FILES
+        nbnxm/opencl/nbnxm_ocl_kernels.cl
+        nbnxm/opencl/nbnxm_ocl_kernel.clh
+        nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh
+        nbnxm/opencl/nbnxm_ocl_kernels.clh
+        nbnxm/opencl/nbnxm_ocl_kernels_fastgen.clh
+        nbnxm/opencl/nbnxm_ocl_kernels_fastgen_add_twincut.clh
+        nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
+        nbnxm/opencl/nbnxm_ocl_consts.h
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm/opencl
+        COMPONENT libraries)
+
+    # Install the PME source and headers
+    file(GLOB OPENCL_INSTALLED_FILES
+        ewald/pme_spread.clh
+        ewald/pme_solve.clh
+        ewald/pme_gather.clh
+        ewald/pme_gpu_calculate_splines.clh
+        ewald/pme_program.cl
+        ewald/pme_gpu_types.h
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/ewald
+        COMPONENT libraries)
+endif()
+
+include(GenerateExportHeader)
+generate_export_header(libgromacs EXPORT_FILE_NAME "${CMAKE_BINARY_DIR}/api/legacy/include/gromacs/libgromacs_export.h")