[cp2k] Use fftw3 MKL by default when cp2k is compiled with mkl (#40671)
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Taillefumier Mathieu
GitHub
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e1da9339d9
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1ecb100e43
@ -1,10 +1,22 @@
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From 1897cbf3e467dc765f733b09af041fe8f25fa906 Mon Sep 17 00:00:00 2001
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From b75eb217115820059aba26d1ff1a8657e3841e7d Mon Sep 17 00:00:00 2001
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From: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
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Date: Thu, 19 Oct 2023 12:21:50 +0200
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Subject: [PATCH] [cmake] fix for building gromacs and cp2k with cmake and spack
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Date: Mon, 23 Oct 2023 15:50:44 +0200
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Subject: [PATCH] cmake-fixes-2023.2
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---
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CMakeLists.txt | 63 +++++++-----
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cmake/FindBlas.cmake | 174 +++++++++++++++++-----------------
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cmake/FindLapack.cmake | 47 ++++-----
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cmake/cp2k.pc.in | 19 ----
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cmake/cp2kConfig.cmake.in | 195 ++++++++++++++++++++------------------
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cmake/libcp2k.pc.in | 11 +++
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src/CMakeLists.txt | 18 ++--
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7 files changed, 276 insertions(+), 251 deletions(-)
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delete mode 100644 cmake/cp2k.pc.in
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create mode 100644 cmake/libcp2k.pc.in
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diff --git a/CMakeLists.txt b/CMakeLists.txt
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index 3f81c7b524..1b6c6a0636 100644
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index 3f81c7b52..f2d85d033 100644
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--- a/CMakeLists.txt
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+++ b/CMakeLists.txt
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@@ -49,7 +49,8 @@ if(NOT DEFINED CMAKE_CUDA_STANDARD)
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@ -17,7 +29,18 @@ index 3f81c7b524..1b6c6a0636 100644
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find_package(PkgConfig)
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@@ -115,8 +116,8 @@ cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT
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@@ -108,6 +109,10 @@ option(CP2K_USE_LIBXSMM "Use libxsmm for small gemms (supports x86 platforms)"
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OFF)
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option(CP2K_BUILD_DBCSR "Duild dbcsr at the same time than cp2k." OFF)
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option(BUILD_SHARED_LIBS "Build cp2k shared library" ON)
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+option(
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+ CP2K_USE_FFTW3_WITH_MKL
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+ "If set to ON use the original implementation of fftw3 instead of the MKL implementation."
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+ OFF)
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cmake_dependent_option(CP2K_ENABLE_ELPA_OPENMP_SUPPORT
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"Enable elpa openmp support" ON "CP2K_USE_ELPA" OFF)
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@@ -115,8 +120,8 @@ cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT
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"Enable FFTW openmp support" ON "CP2K_USE_FFTW3" OFF)
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cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT
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"Enable FFTW THREADS support" OFF "CP2K_USE_FFTW3" OFF)
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@ -28,7 +51,71 @@ index 3f81c7b524..1b6c6a0636 100644
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cmake_dependent_option(
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DBCSR_USE_ACCEL
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@@ -748,7 +749,7 @@ add_subdirectory(src)
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@@ -527,7 +532,7 @@ if(CP2K_USE_ACCEL MATCHES "CUDA")
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endif()
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set(CP2K_USE_CUDA ON)
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- message(STATUS ``"-- CUDA compiler and libraries found")
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+ message(STATUS "-- CUDA compiler and libraries found")
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elseif(CP2K_USE_ACCEL MATCHES "HIP")
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enable_language(HIP)
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# Find hip
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@@ -620,27 +625,36 @@ endif()
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# FFTW3
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+set(CP2K_USE_FFTW3_ OFF)
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if(CP2K_USE_FFTW3)
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- find_package(Fftw REQUIRED)
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- if(CP2K_ENABLE_FFTW3_THREADS_SUPPORT AND CP2K_ENABLE_FFTW3_OPENMP_SUPPORT)
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- message(
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- FATAL_ERROR
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- "Fftw3 threads and openmp supports can not be used at the same time")
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- endif()
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+ if(CP2K_USE_FFTW3_WITH_MKL OR NOT CP2K_BLAS_VENDOR MATCHES "MKL")
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+ find_package(Fftw REQUIRED)
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+ if(CP2K_ENABLE_FFTW3_THREADS_SUPPORT AND CP2K_ENABLE_FFTW3_OPENMP_SUPPORT)
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+ message(
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+ FATAL_ERROR
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+ "Fftw3 threads and openmp supports can not be used at the same time")
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+ endif()
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- if((CP2K_ENABLE_FFTW3_THREADS_SUPPORT) AND (NOT TARGET
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- CP2K::FFTW3::fftw3_threads))
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- message(
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- FATAL_ERROR
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- "fftw3 was compiled without multithreading support (--enable-threads option in fftw build system)."
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- )
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- endif()
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+ if((CP2K_ENABLE_FFTW3_THREADS_SUPPORT) AND (NOT TARGET
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+ CP2K::FFTW3::fftw3_threads))
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+ message(
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+ FATAL_ERROR
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+ "fftw3 was compiled without multithreading support (--enable-threads option in fftw build system)."
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+ )
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+ endif()
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- if((CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) AND (NOT TARGET CP2K::FFTW3::fftw3_omp))
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- message(
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- FATAL_ERROR
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- "fftw3 was compiled without openmp support (--enable-openmp option in fftw build system)."
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- )
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+ if((CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) AND (NOT TARGET CP2K::FFTW3::fftw3_omp
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+ ))
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+ message(
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+ FATAL_ERROR
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+ "fftw3 was compiled without openmp support (--enable-openmp option in fftw build system)."
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+ )
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+ endif()
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+ # we use this variable later on to include the fftw target whenever mkl is
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+ # found or not
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+ set(CP2K_USE_FFTW3_ ON)
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+ else()
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+ message("-- Using the MKL implementation of FFTW3.")
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endif()
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endif()
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@@ -748,7 +762,7 @@ add_subdirectory(src)
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include(GNUInstallDirs)
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get_target_property(CP2K_LIBS cp2k_link_libs INTERFACE_LINK_LIBRARIES)
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@ -37,19 +124,18 @@ index 3f81c7b524..1b6c6a0636 100644
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message(
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STATUS "--------------------------------------------------------------------")
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@@ -1039,6 +1040,10 @@ install(FILES "${PROJECT_BINARY_DIR}/cp2kConfig.cmake"
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@@ -1039,6 +1053,9 @@ install(FILES "${PROJECT_BINARY_DIR}/cp2kConfig.cmake"
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"${PROJECT_BINARY_DIR}/cp2kConfigVersion.cmake"
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DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k")
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+install(FILES "${PROJECT_BINARY_DIR}/libcp2k.pc"
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+ DESTINATION "${CMAKE_INSTALL_LIBDIR}/pkgconfig")
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+
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+
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install(
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DIRECTORY "${PROJECT_SOURCE_DIR}/cmake"
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DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k"
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diff --git a/cmake/FindBlas.cmake b/cmake/FindBlas.cmake
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index 6e5fb78240..335cbd964a 100644
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index 6e5fb7824..335cbd964 100644
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--- a/cmake/FindBlas.cmake
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+++ b/cmake/FindBlas.cmake
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@@ -15,104 +15,108 @@ if(NOT
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@ -247,7 +333,7 @@ index 6e5fb78240..335cbd964a 100644
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# having the fortran interface is usually enough. C, C++ and others languages
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# might require this information though
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diff --git a/cmake/FindLapack.cmake b/cmake/FindLapack.cmake
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index 966e0d78d3..77a1e04258 100644
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index 966e0d78d..77a1e0425 100644
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--- a/cmake/FindLapack.cmake
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+++ b/cmake/FindLapack.cmake
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@@ -20,33 +20,34 @@ include(FindPackageHandleStandardArgs)
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@ -310,7 +396,7 @@ index 966e0d78d3..77a1e04258 100644
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REQUIRED_VARS CP2K_LAPACK_LINK_LIBRARIES)
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diff --git a/cmake/cp2k.pc.in b/cmake/cp2k.pc.in
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deleted file mode 100644
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index 5b4a095660..0000000000
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index 5b4a09566..000000000
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--- a/cmake/cp2k.pc.in
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+++ /dev/null
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@@ -1,19 +0,0 @@
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@ -335,10 +421,10 @@ index 5b4a095660..0000000000
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-#Libs.private: -L"${libdir}" @CP2K_LIBS@
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\ No newline at end of file
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diff --git a/cmake/cp2kConfig.cmake.in b/cmake/cp2kConfig.cmake.in
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index a3acd47442..a9e0eb5a58 100644
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index a3acd4744..1c310e19b 100644
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--- a/cmake/cp2kConfig.cmake.in
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+++ b/cmake/cp2kConfig.cmake.in
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@@ -5,112 +5,120 @@
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@@ -5,112 +5,121 @@
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#! SPDX-License-Identifier: GPL-2.0-or-later !
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#!-------------------------------------------------------------------------------------------------!
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@ -405,9 +491,10 @@ index a3acd47442..a9e0eb5a58 100644
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+ find_dependency(MPI REQUIRED)
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+ endif()
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+
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+ if(@CP2K_USE_FFTW3@)
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+ if(@CP2K_USE_FFTW3@ OR @CP2K_USE_FFTW3_WITH_MKL@)
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+ find_dependency(Fftw REQUIRED)
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+ endif()
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+
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+ # QUIP
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+ if(@CP2K_USE_QUIP@)
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+ find_dependency(Quip REQUIRED)
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@ -554,7 +641,7 @@ index a3acd47442..a9e0eb5a58 100644
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-include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake")
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diff --git a/cmake/libcp2k.pc.in b/cmake/libcp2k.pc.in
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new file mode 100644
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index 0000000000..618af55e28
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index 000000000..618af55e2
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--- /dev/null
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+++ b/cmake/libcp2k.pc.in
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@@ -0,0 +1,11 @@
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@ -570,19 +657,41 @@ index 0000000000..618af55e28
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+Cflags: -I"${includedir}/cp2k" -I"${includedir}/cp2k/@CMAKE_Fortran_COMPILER_ID@-@CMAKE_Fortran_COMPILER_VERSION@"
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+Libs: -L"${libdir}" -lcp2k
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diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
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index dbc955885e..e003d4f88d 100644
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index dbc955885..1178101ad 100644
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--- a/src/CMakeLists.txt
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+++ b/src/CMakeLists.txt
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@@ -1536,9 +1536,9 @@ target_link_libraries(
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$<$<BOOL:${CP2K_USE_SPGLIB}>:CP2K::LIBSPG::libspg>
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$<$<BOOL:${CP2K_USE_LIBXC}>:CP2K::Libxc::xc>
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$<$<BOOL:${CP2K_USE_ELPA}>:CP2K::ELPA::elpa>
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- $<$<BOOL:${CP2K_USE_FFTW3}>:CP2K::FFTW3::fftw3>
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- $<$<BOOL:${CP2K_ENABLE_FFTW3_THREADS_SUPPORT}>:CP2K::FFTW3::fftw3_threads>
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- $<$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>:CP2K::FFTW3::fftw3_omp>
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+ $<$<BOOL:${CP2K_USE_FFTW3_}>:CP2K::FFTW3::fftw3>
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+ $<$<AND:$<BOOL:${CP2K_ENABLE_FFTW3_THREADS_SUPPORT}>,$<BOOL:${CP2K_USE_FFTW3_}>>:CP2K::FFTW3::fftw3_threads>
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+ $<$<AND:$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>,$<BOOL:${CP2K_USE_FFTW3_}>>:CP2K::FFTW3::fftw3_omp>
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$<$<BOOL:${CP2K_USE_SPLA}>:SPLA::spla>
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$<$<BOOL:${CP2K_USE_LIBINT2}>:CP2K::Libint2::int2>
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$<$<BOOL:${CP2K_USE_TORCH}>:${TORCH_LIBRARIES}>
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@@ -1555,7 +1555,7 @@ target_compile_definitions(
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cp2k
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PUBLIC $<$<BOOL:${CP2K_USE_MPI}>:__parallel>
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$<$<BOOL:${CP2K_USE_MPI}>:__SCALAPACK>
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- $<$<BOOL:${CP2K_ENABLE_F08_MPI}>:__MPI_08>
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+ $<$<BOOL:${CP2K_USE_MPI_F08}>:__MPI_08>
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+ $<$<BOOL:${CP2K_USE_MPI_F08}>:__MPI_F08>
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__COMPILE_DATE=\"${CP2K_TIMESTAMP}\"
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__COMPILE_HOST=\"${CP2K_HOST_NAME}\"
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__COMPILE_REVISION=\"${CP2K_GIT_HASH}\"
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@@ -1774,12 +1774,12 @@ install(
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@@ -1577,7 +1577,7 @@ target_compile_definitions(
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$<$<BOOL:${CP2K_USE_SPLA_GEMM_OFFLOADING}>:__OFFLOAD_GEMM>
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$<$<BOOL:${CP2K_USE_ELPA}>:__ELPA>
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$<$<BOOL:${CP2K_USE_LIBXC}>:__LIBXC>
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- $<$<BOOL:${CP2K_USE_FFTW3}>:__FFTW3>
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+ $<$<BOOL:${CP2K_USE_FFTW3_}>:__FFTW3>
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$<$<BOOL:${CP2K_USE_LIBINT2}>:__LIBINT>
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$<$<BOOL:${CP2K_USE_PEXSI}>:__LIBPEXSI>
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$<$<BOOL:${CP2K_USE_LIBTORCH}>:__LIBTORCH>
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@@ -1774,12 +1774,14 @@ install(
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EXPORT cp2k_targets
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FILE cp2kTargets.cmake
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NAMESPACE cp2k::
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@ -590,11 +699,16 @@ index dbc955885e..e003d4f88d 100644
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+ DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}")
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-install(FILES start/libcp2k.h DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k")
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+install(FILES start/libcp2k.h DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}")
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+install(FILES start/libcp2k.h
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+ DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}")
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install(
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DIRECTORY "${PROJECT_BINARY_DIR}/src/mod_files"
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- DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k"
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+ DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}"
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+ DESTINATION
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+ "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}"
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FILES_MATCHING
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PATTERN "*.mod")
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--
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2.41.0
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