diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/cmake-fixes-2023.2.patch | 154 |
1 files changed, 134 insertions, 20 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/cmake-fixes-2023.2.patch b/var/spack/repos/builtin/packages/cp2k/cmake-fixes-2023.2.patch index 2961a4ceee..985edad3aa 100644 --- a/var/spack/repos/builtin/packages/cp2k/cmake-fixes-2023.2.patch +++ b/var/spack/repos/builtin/packages/cp2k/cmake-fixes-2023.2.patch @@ -1,10 +1,22 @@ -From 1897cbf3e467dc765f733b09af041fe8f25fa906 Mon Sep 17 00:00:00 2001 +From b75eb217115820059aba26d1ff1a8657e3841e7d Mon Sep 17 00:00:00 2001 From: Mathieu Taillefumier <mathieu.taillefumier@free.fr> -Date: Thu, 19 Oct 2023 12:21:50 +0200 -Subject: [PATCH] [cmake] fix for building gromacs and cp2k with cmake and spack +Date: Mon, 23 Oct 2023 15:50:44 +0200 +Subject: [PATCH] cmake-fixes-2023.2 + +--- + CMakeLists.txt | 63 +++++++----- + cmake/FindBlas.cmake | 174 +++++++++++++++++----------------- + cmake/FindLapack.cmake | 47 ++++----- + cmake/cp2k.pc.in | 19 ---- + cmake/cp2kConfig.cmake.in | 195 ++++++++++++++++++++------------------ + cmake/libcp2k.pc.in | 11 +++ + src/CMakeLists.txt | 18 ++-- + 7 files changed, 276 insertions(+), 251 deletions(-) + delete mode 100644 cmake/cp2k.pc.in + create mode 100644 cmake/libcp2k.pc.in diff --git a/CMakeLists.txt b/CMakeLists.txt -index 3f81c7b524..1b6c6a0636 100644 +index 3f81c7b52..f2d85d033 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -49,7 +49,8 @@ if(NOT DEFINED CMAKE_CUDA_STANDARD) @@ -17,7 +29,18 @@ index 3f81c7b524..1b6c6a0636 100644 find_package(PkgConfig) -@@ -115,8 +116,8 @@ cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT +@@ -108,6 +109,10 @@ option(CP2K_USE_LIBXSMM "Use libxsmm for small gemms (supports x86 platforms)" + OFF) + option(CP2K_BUILD_DBCSR "Duild dbcsr at the same time than cp2k." OFF) + option(BUILD_SHARED_LIBS "Build cp2k shared library" ON) ++option( ++ CP2K_USE_FFTW3_WITH_MKL ++ "If set to ON use the original implementation of fftw3 instead of the MKL implementation." ++ OFF) + + cmake_dependent_option(CP2K_ENABLE_ELPA_OPENMP_SUPPORT + "Enable elpa openmp support" ON "CP2K_USE_ELPA" OFF) +@@ -115,8 +120,8 @@ cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT "Enable FFTW openmp support" ON "CP2K_USE_FFTW3" OFF) cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT "Enable FFTW THREADS support" OFF "CP2K_USE_FFTW3" OFF) @@ -28,7 +51,71 @@ index 3f81c7b524..1b6c6a0636 100644 cmake_dependent_option( DBCSR_USE_ACCEL -@@ -748,7 +749,7 @@ add_subdirectory(src) +@@ -527,7 +532,7 @@ if(CP2K_USE_ACCEL MATCHES "CUDA") + endif() + + set(CP2K_USE_CUDA ON) +- message(STATUS ``"-- CUDA compiler and libraries found") ++ message(STATUS "-- CUDA compiler and libraries found") + elseif(CP2K_USE_ACCEL MATCHES "HIP") + enable_language(HIP) + # Find hip +@@ -620,27 +625,36 @@ endif() + + # FFTW3 + ++set(CP2K_USE_FFTW3_ OFF) + if(CP2K_USE_FFTW3) +- find_package(Fftw REQUIRED) +- if(CP2K_ENABLE_FFTW3_THREADS_SUPPORT AND CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) +- message( +- FATAL_ERROR +- "Fftw3 threads and openmp supports can not be used at the same time") +- endif() ++ if(CP2K_USE_FFTW3_WITH_MKL OR NOT CP2K_BLAS_VENDOR MATCHES "MKL") ++ find_package(Fftw REQUIRED) ++ if(CP2K_ENABLE_FFTW3_THREADS_SUPPORT AND CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) ++ message( ++ FATAL_ERROR ++ "Fftw3 threads and openmp supports can not be used at the same time") ++ endif() + +- if((CP2K_ENABLE_FFTW3_THREADS_SUPPORT) AND (NOT TARGET +- CP2K::FFTW3::fftw3_threads)) +- message( +- FATAL_ERROR +- "fftw3 was compiled without multithreading support (--enable-threads option in fftw build system)." +- ) +- endif() ++ if((CP2K_ENABLE_FFTW3_THREADS_SUPPORT) AND (NOT TARGET ++ CP2K::FFTW3::fftw3_threads)) ++ message( ++ FATAL_ERROR ++ "fftw3 was compiled without multithreading support (--enable-threads option in fftw build system)." ++ ) ++ endif() + +- if((CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) AND (NOT TARGET CP2K::FFTW3::fftw3_omp)) +- message( +- FATAL_ERROR +- "fftw3 was compiled without openmp support (--enable-openmp option in fftw build system)." +- ) ++ if((CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) AND (NOT TARGET CP2K::FFTW3::fftw3_omp ++ )) ++ message( ++ FATAL_ERROR ++ "fftw3 was compiled without openmp support (--enable-openmp option in fftw build system)." ++ ) ++ endif() ++ # we use this variable later on to include the fftw target whenever mkl is ++ # found or not ++ set(CP2K_USE_FFTW3_ ON) ++ else() ++ message("-- Using the MKL implementation of FFTW3.") + endif() + endif() + +@@ -748,7 +762,7 @@ add_subdirectory(src) include(GNUInstallDirs) get_target_property(CP2K_LIBS cp2k_link_libs INTERFACE_LINK_LIBRARIES) @@ -37,19 +124,18 @@ index 3f81c7b524..1b6c6a0636 100644 message( STATUS "--------------------------------------------------------------------") -@@ -1039,6 +1040,10 @@ install(FILES "${PROJECT_BINARY_DIR}/cp2kConfig.cmake" +@@ -1039,6 +1053,9 @@ install(FILES "${PROJECT_BINARY_DIR}/cp2kConfig.cmake" "${PROJECT_BINARY_DIR}/cp2kConfigVersion.cmake" DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k") +install(FILES "${PROJECT_BINARY_DIR}/libcp2k.pc" + DESTINATION "${CMAKE_INSTALL_LIBDIR}/pkgconfig") + -+ install( DIRECTORY "${PROJECT_SOURCE_DIR}/cmake" DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k" diff --git a/cmake/FindBlas.cmake b/cmake/FindBlas.cmake -index 6e5fb78240..335cbd964a 100644 +index 6e5fb7824..335cbd964 100644 --- a/cmake/FindBlas.cmake +++ b/cmake/FindBlas.cmake @@ -15,104 +15,108 @@ if(NOT @@ -247,7 +333,7 @@ index 6e5fb78240..335cbd964a 100644 # having the fortran interface is usually enough. C, C++ and others languages # might require this information though diff --git a/cmake/FindLapack.cmake b/cmake/FindLapack.cmake -index 966e0d78d3..77a1e04258 100644 +index 966e0d78d..77a1e0425 100644 --- a/cmake/FindLapack.cmake +++ b/cmake/FindLapack.cmake @@ -20,33 +20,34 @@ include(FindPackageHandleStandardArgs) @@ -310,7 +396,7 @@ index 966e0d78d3..77a1e04258 100644 REQUIRED_VARS CP2K_LAPACK_LINK_LIBRARIES) diff --git a/cmake/cp2k.pc.in b/cmake/cp2k.pc.in deleted file mode 100644 -index 5b4a095660..0000000000 +index 5b4a09566..000000000 --- a/cmake/cp2k.pc.in +++ /dev/null @@ -1,19 +0,0 @@ @@ -335,10 +421,10 @@ index 5b4a095660..0000000000 -#Libs.private: -L"${libdir}" @CP2K_LIBS@ \ No newline at end of file diff --git a/cmake/cp2kConfig.cmake.in b/cmake/cp2kConfig.cmake.in -index a3acd47442..a9e0eb5a58 100644 +index a3acd4744..1c310e19b 100644 --- a/cmake/cp2kConfig.cmake.in +++ b/cmake/cp2kConfig.cmake.in -@@ -5,112 +5,120 @@ +@@ -5,112 +5,121 @@ #! SPDX-License-Identifier: GPL-2.0-or-later ! #!-------------------------------------------------------------------------------------------------! @@ -405,9 +491,10 @@ index a3acd47442..a9e0eb5a58 100644 + find_dependency(MPI REQUIRED) + endif() + -+ if(@CP2K_USE_FFTW3@) ++ if(@CP2K_USE_FFTW3@ OR @CP2K_USE_FFTW3_WITH_MKL@) + find_dependency(Fftw REQUIRED) + endif() ++ + # QUIP + if(@CP2K_USE_QUIP@) + find_dependency(Quip REQUIRED) @@ -554,7 +641,7 @@ index a3acd47442..a9e0eb5a58 100644 -include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake") diff --git a/cmake/libcp2k.pc.in b/cmake/libcp2k.pc.in new file mode 100644 -index 0000000000..618af55e28 +index 000000000..618af55e2 --- /dev/null +++ b/cmake/libcp2k.pc.in @@ -0,0 +1,11 @@ @@ -570,19 +657,41 @@ index 0000000000..618af55e28 +Cflags: -I"${includedir}/cp2k" -I"${includedir}/cp2k/@CMAKE_Fortran_COMPILER_ID@-@CMAKE_Fortran_COMPILER_VERSION@" +Libs: -L"${libdir}" -lcp2k diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt -index dbc955885e..e003d4f88d 100644 +index dbc955885..1178101ad 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt +@@ -1536,9 +1536,9 @@ target_link_libraries( + $<$<BOOL:${CP2K_USE_SPGLIB}>:CP2K::LIBSPG::libspg> + $<$<BOOL:${CP2K_USE_LIBXC}>:CP2K::Libxc::xc> + $<$<BOOL:${CP2K_USE_ELPA}>:CP2K::ELPA::elpa> +- $<$<BOOL:${CP2K_USE_FFTW3}>:CP2K::FFTW3::fftw3> +- $<$<BOOL:${CP2K_ENABLE_FFTW3_THREADS_SUPPORT}>:CP2K::FFTW3::fftw3_threads> +- $<$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>:CP2K::FFTW3::fftw3_omp> ++ $<$<BOOL:${CP2K_USE_FFTW3_}>:CP2K::FFTW3::fftw3> ++ $<$<AND:$<BOOL:${CP2K_ENABLE_FFTW3_THREADS_SUPPORT}>,$<BOOL:${CP2K_USE_FFTW3_}>>:CP2K::FFTW3::fftw3_threads> ++ $<$<AND:$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>,$<BOOL:${CP2K_USE_FFTW3_}>>:CP2K::FFTW3::fftw3_omp> + $<$<BOOL:${CP2K_USE_SPLA}>:SPLA::spla> + $<$<BOOL:${CP2K_USE_LIBINT2}>:CP2K::Libint2::int2> + $<$<BOOL:${CP2K_USE_TORCH}>:${TORCH_LIBRARIES}> @@ -1555,7 +1555,7 @@ target_compile_definitions( cp2k PUBLIC $<$<BOOL:${CP2K_USE_MPI}>:__parallel> $<$<BOOL:${CP2K_USE_MPI}>:__SCALAPACK> - $<$<BOOL:${CP2K_ENABLE_F08_MPI}>:__MPI_08> -+ $<$<BOOL:${CP2K_USE_MPI_F08}>:__MPI_08> ++ $<$<BOOL:${CP2K_USE_MPI_F08}>:__MPI_F08> __COMPILE_DATE=\"${CP2K_TIMESTAMP}\" __COMPILE_HOST=\"${CP2K_HOST_NAME}\" __COMPILE_REVISION=\"${CP2K_GIT_HASH}\" -@@ -1774,12 +1774,12 @@ install( +@@ -1577,7 +1577,7 @@ target_compile_definitions( + $<$<BOOL:${CP2K_USE_SPLA_GEMM_OFFLOADING}>:__OFFLOAD_GEMM> + $<$<BOOL:${CP2K_USE_ELPA}>:__ELPA> + $<$<BOOL:${CP2K_USE_LIBXC}>:__LIBXC> +- $<$<BOOL:${CP2K_USE_FFTW3}>:__FFTW3> ++ $<$<BOOL:${CP2K_USE_FFTW3_}>:__FFTW3> + $<$<BOOL:${CP2K_USE_LIBINT2}>:__LIBINT> + $<$<BOOL:${CP2K_USE_PEXSI}>:__LIBPEXSI> + $<$<BOOL:${CP2K_USE_LIBTORCH}>:__LIBTORCH> +@@ -1774,12 +1774,14 @@ install( EXPORT cp2k_targets FILE cp2kTargets.cmake NAMESPACE cp2k:: @@ -590,11 +699,16 @@ index dbc955885e..e003d4f88d 100644 + DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}") -install(FILES start/libcp2k.h DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k") -+install(FILES start/libcp2k.h DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}") ++install(FILES start/libcp2k.h ++ DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}") install( DIRECTORY "${PROJECT_BINARY_DIR}/src/mod_files" - DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k" -+ DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}" ++ DESTINATION ++ "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}" FILES_MATCHING PATTERN "*.mod") +-- +2.41.0 + |