From 977229e16298a482d87cfa6945b748be6aa0de61 Mon Sep 17 00:00:00 2001 From: "Igor S. Gerasimov" <> Date: Mon, 16 May 2022 17:28:34 +0900 Subject: [PATCH] Add compilation via CMake --- CMakeLists.txt | 115 ++++++++++++++++++++++++++++++++++ COMPLIATION_METHOD.txt | 30 ++++++++- libreta_hybrid/CMakeLists.txt | 8 +++ noGUI/CMakeLists.txt | 8 +++ 4 files changed, 160 insertions(+), 1 deletion(-) create mode 100644 CMakeLists.txt create mode 100644 libreta_hybrid/CMakeLists.txt create mode 100644 noGUI/CMakeLists.txt diff --git a/CMakeLists.txt b/CMakeLists.txt new file mode 100644 index 0000000..a30043c --- /dev/null +++ b/CMakeLists.txt @@ -0,0 +1,115 @@ +# there is the lowest tested version of CMake; probably, it will work with lower version +# As far as I (Igor Gerasimov) know, it is safe to use even 3.9; I'm not sure about lower versions. +cmake_minimum_required(VERSION 3.16) + +project(Multiwfn + VERSION 3.8.0 + LANGUAGES Fortran C) + +set(CMAKE_Fortran_STANDARD 2003) + +option(BUILD_GUI "Build GUI version of Multiwfn" ON) +option(BUILD_NOGUI "Build noGUI version of Multiwfn" ON) +option(BUILD_STATIC "Build static version of Multiwfn" ON) + +# Uncomment it when C compiler will be required; now, let's keep these lines +#if(NOT "${CMAKE_Fortran_COMPILER_ID}" STREQUAL "${CMAKE_C_COMPILER_ID}") +# message(FATAL_ERROR "Fortran and C compilers must be the same!") +#endif() + +if(BUILD_STATIC) + set(BLA_STATIC ON) +endif() +find_package(BLAS REQUIRED) +find_package(LAPACK REQUIRED) + +# Check, that our BLAS is MKL (actual only for Intel compiler) +string(REGEX MATCH "mkl" MKL ${BLAS_LIBRARIES}) +if(MKL) + add_compile_definitions(INTEL_MKL) +endif() + +find_package(OpenMP REQUIRED) + +if(BUILD_GUI) + message( + "\n" + "GUI version of Multiwfn requires additional libraries\n" + "If one of them is not found, CMake will fail\n" + "Try to add -DBUILD_GUI=OFF if you want to compile only noGUI version\n" + "Otherwise, please, install OpenGL, Motif and X11\n" + "\n") + find_package(OpenGL REQUIRED) + find_package(Motif REQUIRED) + find_package(X11 REQUIRED) +endif() + +set(SOURCES) +set(SOURCES_noGUI) + +file(GLOB SOURCES CONFIGURE_DEPENDS "*.F" "*.f90") + +# initialize all source files +add_subdirectory(libreta_hybrid) +if(BUILD_NOGUI) + add_subdirectory(noGUI) +endif() + +if("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "Intel") + set(SIMD "-msse3") # SIMD level + add_compile_options($<$ :-O2>) +# add_compile_options($<$ :-qopt-matmul>) # there is some problem with symbols + add_compile_options($<$ :${SIMD}>) + add_compile_options($<$ :-diag-disable=6843,8291>) + add_compile_options($<$ :-fpp>) + # override for specific files + # it will construct command like `ifort -O2 -O1` which will be interpreted as `ifort -O1` + set_source_files_properties(libreta_hybrid/blockhrr_012345.f90 PROPERTIES COMPILE_FLAGS "-O0 -diag-disable=10316") + set_source_files_properties(noGUI/dislin_d_empty.f90 PROPERTIES COMPILE_FLAGS "-diag-disable=6178") + if(BUILD_STATIC) + add_link_options(-static-intel -qopenmp-link=static -static-libgcc) + endif() + if(MKL) + add_link_options($<$ :-mkl>) + endif() +elseif("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "GNU") + if(BUILD_GUI) + message(FATAL_ERROR "GNU Compilers Collection can not link GUI version of Multiwfn") + endif() + add_compile_options($<$ :-ffree-line-length-none>) + add_compile_options($<$ :-cpp>) + add_compile_options($<$ :-O2>) + if(BUILD_STATIC) + add_link_options(-static -static-libgfortran -static-libgcc) + endif() +elseif("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "IntelLLVM") + message(WARNING "Compilation of libreta library requires much more time than classic Intel compiler!") + add_compile_options($<$ :-O2>) + add_compile_options($<$ :-fpp>) + add_compile_options($<$ :-diag-disable=6843,8291>) + # override for specific files + # it will construct command like `ifx -O2 -O1` which will be interpreted as `ifx -O1` + set_source_files_properties(libreta_hybrid/boys_func.f90 PROPERTIES COMPILE_FLAGS "-O1") + set_source_files_properties(libreta_hybrid/blockhrr_012345.f90 PROPERTIES COMPILE_FLAGS "-O0 -diag-disable=10316") + set_source_files_properties(noGUI/dislin_d_empty.f90 PROPERTIES COMPILE_FLAGS "-diag-disable=6178") + if(BUILD_STATIC) + add_link_options(-static-intel -qopenmp-link=static -static-libgcc) + endif() + if(MKL) + add_link_options($<$ :-mkl>) + endif() +else() + message(FATAL_ERROR "Unknown compiler! Please, use GNU or Intel compiler!") +endif() + +if(BUILD_GUI) + add_executable(Multiwfn ${SOURCES}) + target_link_libraries(Multiwfn ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}) + target_link_libraries(Multiwfn ${CMAKE_SOURCE_DIR}/dislin_d-11.0.a) + target_link_libraries(Multiwfn ${OPENGL_LIBRARIES} ${MOTIF_LIBRARIES} ${X11_X11_LIB} ${X11_Xt_LIB}) +endif() + +if(BUILD_NOGUI) + add_executable(Multiwfn_noGUI ${SOURCES} ${SOURCES_noGUI}) + target_link_libraries(Multiwfn_noGUI ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}) +endif() diff --git a/COMPLIATION_METHOD.txt b/COMPLIATION_METHOD.txt index 5ea185b..8b62116 100644 --- a/COMPLIATION_METHOD.txt +++ b/COMPLIATION_METHOD.txt @@ -27,4 +27,32 @@ If this is the first time you use Linux version of Multiwfn, do not forget to re ============ Compile Multiwfn without GUI and plotting functionalities ============ -If you encountered difficulties when compiling or running Multiwfn due to missing or incompatibility of some graphical library files, and in the meantime you do not need visualization functions of Multiwfn, you can compile Multiwfn without GUI supported, all functions irrelevant to GUI and plotting will still work normally. The compilation steps is simply running "make noGUI -j" instead of the "make -j" mentioned above. \ No newline at end of file +If you encountered difficulties when compiling or running Multiwfn due to missing or incompatibility of some graphical library files, and in the meantime you do not need visualization functions of Multiwfn, you can compile Multiwfn without GUI supported, all functions irrelevant to GUI and plotting will still work normally. The compilation steps is simply running "make noGUI -j" instead of the "make -j" mentioned above. + +============ Compile Multiwfn using CMake ============ + +Currently, CMake build system is tested only under Linux. Minimal checked version of CMake is 3.16. + +Supported compilers are: +- Intel Classic compiler +- Intel LLVM compiler +- gfortran + +It has three options (ON/OFF): +BUILD_GUI - builds GUI version of Multiwfn; works only for Intel Classic and Intel LLVM under x64_64 arch. +BUILD_NOGUI - builds noGUI version of Multiwfn; +STATIC_BUILD - creates static executable + +You can manage these flags by passing it as `-D{FLAG}=ON` for enabling it and `-D{FLAG}=OFF` for disabling it. +For changing compiler, pass `-DCMAKE_Fortran_COMPILER=ifort` or `-DCMAKE_Fortran_COMPILER=ifx` or `-DCMAKE_Fortran_COMPILER=gfortran` to CMake command. +Also, for changing math library, you may specify `-DBLA_VENDOR=value` flag. See available vendors here: https://cmake.org/cmake/help/latest/module/FindBLAS.html. + +Simple explicit configure line is: + + cmake -H. -Bbuild -DBUILD_GUI=ON -DBUILD_NOGUI=ON -DBUILD_STATIC=ON -DCMAKE_Fortran_COMPILER=ifort -DBLA_VENDOR=Intel10_64lp + +Then, if configuring is successful, compilation can be done by the following command: + + cmake --build build + +After that, Multiwfn executables will be created in `build` directory. diff --git a/libreta_hybrid/CMakeLists.txt b/libreta_hybrid/CMakeLists.txt new file mode 100644 index 0000000..0bcaf6f --- /dev/null +++ b/libreta_hybrid/CMakeLists.txt @@ -0,0 +1,8 @@ +set(dir "${CMAKE_CURRENT_SOURCE_DIR}") + +set(GLOB_SOURCES) +file(GLOB GLOB_SOURCES CONFIGURE_DEPENDS "*.f90") + +list(APPEND SOURCES ${GLOB_SOURCES}) + +set(SOURCES ${SOURCES} PARENT_SCOPE) diff --git a/noGUI/CMakeLists.txt b/noGUI/CMakeLists.txt new file mode 100644 index 0000000..932a255 --- /dev/null +++ b/noGUI/CMakeLists.txt @@ -0,0 +1,8 @@ +set(dir "${CMAKE_CURRENT_SOURCE_DIR}") + +set(GLOB_SOURCES) +file(GLOB GLOB_SOURCES CONFIGURE_DEPENDS "*.f90") + +list(APPEND SOURCES_noGUI ${GLOB_SOURCES}) + +set(SOURCES_noGUI ${SOURCES_noGUI} PARENT_SCOPE) \ No newline at end of file -- 2.25.1

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