gromacs +cp2k: build in CI (#40494)

* gromacs +cp2k: build in CI * libxsmm: x86 only * attempt to fix dbcsr + new mpich * use c11 standard * gromacs: does not depend on dbcsr * cp2k: build with cmake in CI, s.t. dbcsr is a separate package * cp2k: cmake patches for config files and C/C++ std * cp2k: remove unnecessary constraints due to patch
2023-10-20 16:20:20 +02:00 · 2023-10-20 16:20:20 +02:00 · 4bade7ef96
commit 4bade7ef96
parent a0e33bf7b0
8 changed files with 623 additions and 7 deletions
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
@ -101,6 +101,7 @@ spack:
  - gmp
  - gotcha
  - gptune ~mpispawn
+  - gromacs +cp2k ^cp2k build_system=cmake
  - h5bench
  - hdf5-vol-async
  - hdf5-vol-cache
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
@ -101,6 +101,7 @@ spack:
  - gmp
  - gotcha
  - gptune
+  - gromacs +cp2k ^cp2k build_system=cmake
  - h5bench
  - hdf5-vol-async
  - hdf5-vol-cache
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
@ -107,6 +107,7 @@ spack:
  - gmp
  - gotcha
  - gptune ~mpispawn
+  - gromacs +cp2k ^cp2k build_system=cmake
  - h5bench
  - hdf5-vol-async
  - hdf5-vol-cache
--- a/var/spack/repos/builtin/packages/cp2k/cmake-fixes-2023.2.patch
+++ b/var/spack/repos/builtin/packages/cp2k/cmake-fixes-2023.2.patch
@ -0,0 +1,600 @@
+From 1897cbf3e467dc765f733b09af041fe8f25fa906 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
+
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index 3f81c7b524..1b6c6a0636 100644
+--- a/CMakeLists.txt
+++ b/CMakeLists.txt
+@@ -49,7 +49,8 @@ if(NOT DEFINED CMAKE_CUDA_STANDARD)
+ endif()
+ 
+ # set language and standard
+-set(CMAKE_CXX_STANDARD 11)
+set(CMAKE_CXX_STANDARD 14)
+set(CMAKE_C_STANDARD 11)
+ 
+ find_package(PkgConfig)
+ 
+@@ -115,8 +116,8 @@ 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)
+-cmake_dependent_option(CP2K_ENABLE_F08_MPI "Enable MPI Fortran 2008 interface"
+-                       OFF "CP2K_USE_MPI" OFF)
+cmake_dependent_option(CP2K_USE_MPI_F08 "Enable MPI Fortran 2008 interface" OFF
+                       "CP2K_USE_MPI" OFF)
+ 
+ cmake_dependent_option(
+   DBCSR_USE_ACCEL
+@@ -748,7 +749,7 @@ add_subdirectory(src)
+ include(GNUInstallDirs)
+ 
+ get_target_property(CP2K_LIBS cp2k_link_libs INTERFACE_LINK_LIBRARIES)
+-configure_file(cmake/cp2k.pc.in cp2k.pc @ONLY)
+configure_file(cmake/libcp2k.pc.in libcp2k.pc @ONLY)
+ 
+ message(
+   STATUS "--------------------------------------------------------------------")
+@@ -1039,6 +1040,10 @@ 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
+--- a/cmake/FindBlas.cmake
+++ b/cmake/FindBlas.cmake
+@@ -15,104 +15,108 @@ if(NOT
+     OR CMAKE_Fortran_COMPILER_LOADED))
+   message(FATAL_ERROR "FindBLAS requires Fortran, C, or C++ to be enabled.")
+ endif()
+if(NOT CP2K_CONFIG_PACKAGE)
+  set(CP2K_BLAS_VENDOR_LIST
+      "auto"
+      "MKL"
+      "OpenBLAS"
+      "SCI"
+      "GenericBLAS"
+      "Armpl"
+      "FlexiBLAS"
+      "Atlas"
+      "NVHPCBlas"
+      "CUSTOM")
+
+  set(__BLAS_VENDOR_LIST ${CP2K_BLAS_VENDOR_LIST})
+  list(REMOVE_ITEM __BLAS_VENDOR_LIST "auto")
+  list(REMOVE_ITEM __BLAS_VENDOR_LIST "CUSTOM")
+
+  # set(CP2K_BLAS_VENDOR "auto" CACHE STRING "Blas library for computations on
+  # host")
+  set_property(CACHE CP2K_BLAS_VENDOR PROPERTY STRINGS ${CP2K_BLAS_VENDOR_LIST})
+
+  if(NOT ${CP2K_BLAS_VENDOR} IN_LIST CP2K_BLAS_VENDOR_LIST)
+    message(FATAL_ERROR "Invalid Host BLAS backend")
+  endif()
+ 
+-set(CP2K_BLAS_VENDOR_LIST
+-    "auto"
+-    "MKL"
+-    "OpenBLAS"
+-    "SCI"
+-    "GenericBLAS"
+-    "Armpl"
+-    "FlexiBLAS"
+-    "Atlas"
+-    "NVHPCBlas"
+-    "CUSTOM")
+-
+-set(__BLAS_VENDOR_LIST ${CP2K_BLAS_VENDOR_LIST})
+-list(REMOVE_ITEM __BLAS_VENDOR_LIST "auto")
+-list(REMOVE_ITEM __BLAS_VENDOR_LIST "CUSTOM")
+-
+-# set(CP2K_BLAS_VENDOR "auto" CACHE STRING "Blas library for computations on
+-# host")
+-set_property(CACHE CP2K_BLAS_VENDOR PROPERTY STRINGS ${CP2K_BLAS_VENDOR_LIST})
+-
+-if(NOT ${CP2K_BLAS_VENDOR} IN_LIST CP2K_BLAS_VENDOR_LIST)
+-  message(FATAL_ERROR "Invalid Host BLAS backend")
+-endif()
+-
+-set(CP2K_BLAS_THREAD_LIST "sequential" "thread" "gnu-thread" "intel-thread"
+-                          "tbb-thread" "openmp")
+-
+-set(CP2K_BLAS_THREADING
+-    "sequential"
+-    CACHE STRING "threaded blas library")
+-set_property(CACHE CP2K_BLAS_THREADING PROPERTY STRINGS
+-                                                ${CP2K_BLAS_THREAD_LIST})
+-
+-if(NOT ${CP2K_BLAS_THREADING} IN_LIST CP2K_BLAS_THREAD_LIST)
+-  message(FATAL_ERROR "Invalid threaded BLAS backend")
+-endif()
+  set(CP2K_BLAS_THREAD_LIST "sequential" "thread" "gnu-thread" "intel-thread"
+                            "tbb-thread" "openmp")
+ 
+-set(CP2K_BLAS_INTERFACE_BITS_LIST "32bits" "64bits")
+-set(CP2K_BLAS_INTERFACE
+-    "32bits"
+-    CACHE STRING
+-          "32 bits integers are used for indices, matrices and vectors sizes")
+-set_property(CACHE CP2K_BLAS_INTERFACE
+-             PROPERTY STRINGS ${CP2K_BLAS_INTERFACE_BITS_LIST})
+-
+-if(NOT ${CP2K_BLAS_INTERFACE} IN_LIST CP2K_BLAS_INTERFACE_BITS_LIST)
+-  message(
+-    FATAL_ERROR
+-      "Invalid parameters. Blas and lapack can exist in two flavors 32 or 64 bits interfaces (relevant mostly for mkl)"
+-  )
+-endif()
+  set(CP2K_BLAS_THREADING
+      "sequential"
+      CACHE STRING "threaded blas library")
+  set_property(CACHE CP2K_BLAS_THREADING PROPERTY STRINGS
+                                                  ${CP2K_BLAS_THREAD_LIST})
+ 
+-set(CP2K_BLAS_FOUND FALSE)
+  if(NOT ${CP2K_BLAS_THREADING} IN_LIST CP2K_BLAS_THREAD_LIST)
+    message(FATAL_ERROR "Invalid threaded BLAS backend")
+  endif()
+ 
+-# first check for a specific implementation if requested
+  set(CP2K_BLAS_INTERFACE_BITS_LIST "32bits" "64bits")
+  set(CP2K_BLAS_INTERFACE
+      "32bits"
+      CACHE STRING
+            "32 bits integers are used for indices, matrices and vectors sizes")
+  set_property(CACHE CP2K_BLAS_INTERFACE
+               PROPERTY STRINGS ${CP2K_BLAS_INTERFACE_BITS_LIST})
+ 
+-if(NOT CP2K_BLAS_VENDOR MATCHES "auto|CUSTOM")
+-  find_package(${CP2K_BLAS_VENDOR} REQUIRED)
+-  if(TARGET CP2K::BLAS::${CP2K_BLAS_VENDOR}::blas)
+-    get_target_property(
+-      CP2K_BLAS_INCLUDE_DIRS CP2K::BLAS::${CP2K_BLAS_VENDOR}::blas
+-      INTERFACE_INCLUDE_DIRECTORIES)
+-    get_target_property(
+-      CP2K_BLAS_LINK_LIBRARIES CP2K::BLAS::${CP2K_BLAS_VENDOR}::blas
+-      INTERFACE_LINK_LIBRARIES)
+-    set(CP2K_BLAS_FOUND TRUE)
+-  endif()
+-else()
+-  if(CP2K_BLAS_VENDOR MATCHES "CUSTOM" AND NOT DEFINED CP2K_BLAS_LINK_LIBRARIES)
+  if(NOT ${CP2K_BLAS_INTERFACE} IN_LIST CP2K_BLAS_INTERFACE_BITS_LIST)
+     message(
+       FATAL_ERROR
+-        "Setting CP2K_BLAS_VENDOR=CUSTOM imply setting CP2K_BLAS_LINK_LIBRARIES\n and CP2K_LAPACK_LINK_LIBRARIES to the right libraries. See the README_cmake.md for more details"
+        "Invalid parameters. Blas and lapack can exist in two flavors 32 or 64 bits interfaces (relevant mostly for mkl)"
+     )
+   endif()
+ 
+-  if(DEFINED CP2K_BLAS_LINK_LIBRARIES)
+-    set(CP2K_BLAS_FOUND TRUE)
+  set(CP2K_BLAS_FOUND FALSE)
+
+  # first check for a specific implementation if requested
+
+  if(NOT CP2K_BLAS_VENDOR MATCHES "auto|CUSTOM")
+    find_package(${CP2K_BLAS_VENDOR} REQUIRED)
+    if(TARGET CP2K::BLAS::${CP2K_BLAS_VENDOR}::blas)
+      get_target_property(
+        CP2K_BLAS_INCLUDE_DIRS CP2K::BLAS::${CP2K_BLAS_VENDOR}::blas
+        INTERFACE_INCLUDE_DIRECTORIES)
+      get_target_property(
+        CP2K_BLAS_LINK_LIBRARIES CP2K::BLAS::${CP2K_BLAS_VENDOR}::blas
+        INTERFACE_LINK_LIBRARIES)
+      set(CP2K_BLAS_FOUND TRUE)
+    endif()
+   else()
+-    # search for any blas implementation and exit immediately if one is found.
+-    # we could also give a full list of found implementation and let the user
+-    # choose which implementation to use
+-    foreach(_libs ${__BLAS_VENDOR_LIST})
+-      # I exclude the first item of the list
+-      find_package(${_libs})
+-      if(TARGET CP2K::BLAS::${_libs}::blas)
+-        get_target_property(CP2K_BLAS_INCLUDE_DIRS CP2K::BLAS::${_libs}::blas
+-                            INTERFACE_INCLUDE_DIRECTORIES)
+-        get_target_property(CP2K_BLAS_LINK_LIBRARIES CP2K::BLAS::${_libs}::blas
+-                            INTERFACE_LINK_LIBRARIES)
+-        set(CP2K_BLAS_VENDOR "${_libs}")
+-        set(CP2K_BLAS_FOUND TRUE)
+-        break()
+-      endif()
+-    endforeach()
+    if(CP2K_BLAS_VENDOR MATCHES "CUSTOM" AND NOT DEFINED
+                                             CP2K_BLAS_LINK_LIBRARIES)
+      message(
+        FATAL_ERROR
+          "Setting CP2K_BLAS_VENDOR=CUSTOM imply setting CP2K_BLAS_LINK_LIBRARIES\n and CP2K_LAPACK_LINK_LIBRARIES to the right libraries. See the README_cmake.md for more details"
+      )
+    endif()
+
+    if(DEFINED CP2K_BLAS_LINK_LIBRARIES)
+      set(CP2K_BLAS_FOUND TRUE)
+    else()
+      # search for any blas implementation and exit immediately if one is found.
+      # we could also give a full list of found implementation and let the user
+      # choose which implementation to use
+      foreach(_libs ${__BLAS_VENDOR_LIST})
+        # I exclude the first item of the list
+        find_package(${_libs})
+        if(TARGET CP2K::BLAS::${_libs}::blas)
+          get_target_property(CP2K_BLAS_INCLUDE_DIRS CP2K::BLAS::${_libs}::blas
+                              INTERFACE_INCLUDE_DIRECTORIES)
+          get_target_property(
+            CP2K_BLAS_LINK_LIBRARIES CP2K::BLAS::${_libs}::blas
+            INTERFACE_LINK_LIBRARIES)
+          set(CP2K_BLAS_VENDOR "${_libs}")
+          set(CP2K_BLAS_FOUND TRUE)
+          break()
+        endif()
+      endforeach()
+    endif()
+   endif()
+else()
+  set(CP2K_BLAS_FOUND ON)
+ endif()
+-
+ # we exclude the CP2K_BLAS_INCLUDE_DIRS from the list of mandatory variables as
+ # 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
+--- a/cmake/FindLapack.cmake
+++ b/cmake/FindLapack.cmake
+@@ -20,33 +20,34 @@ include(FindPackageHandleStandardArgs)
+ find_package(PkgConfig)
+ find_package(Blas REQUIRED)
+ 
+-if(CP2K_BLAS_FOUND)
+-  # LAPACK in the Intel MKL 10+ library?
+-  if(CP2K_BLAS_VENDOR MATCHES "MKL|OpenBLAS|Armpl|SCI|FlexiBLAS|NVHPC")
+-    # we just need to create the interface that's all
+-    set(CP2K_LAPACK_FOUND TRUE)
+-    get_target_property(CP2K_LAPACK_INCLUDE_DIRS CP2K::BLAS::blas
+-                        INTERFACE_INCLUDE_DIRECTORIES)
+-    get_target_property(CP2K_LAPACK_LINK_LIBRARIES CP2K::BLAS::blas
+-                        INTERFACE_LINK_LIBRARIES)
+-  else()
+-    # we might get lucky to find a pkgconfig package for lapack (fedora provides
+-    # one for instance)
+-    if(PKG_CONFIG_FOUND)
+-      pkg_check_modules(CP2K_LAPACK lapack)
+-    endif()
+if(NOT CP2K_CONFIG_PACKAGE)
+  if(CP2K_BLAS_FOUND)
+    # LAPACK in the Intel MKL 10+ library?
+    if(CP2K_BLAS_VENDOR MATCHES "MKL|OpenBLAS|Armpl|SCI|FlexiBLAS|NVHPC")
+      # we just need to create the interface that's all
+      set(CP2K_LAPACK_FOUND TRUE)
+      get_target_property(CP2K_LAPACK_INCLUDE_DIRS CP2K::BLAS::blas
+                          INTERFACE_INCLUDE_DIRECTORIES)
+      get_target_property(CP2K_LAPACK_LINK_LIBRARIES CP2K::BLAS::blas
+                          INTERFACE_LINK_LIBRARIES)
+    else()
+      # we might get lucky to find a pkgconfig package for lapack (fedora
+      # provides one for instance)
+      if(PKG_CONFIG_FOUND)
+        pkg_check_modules(CP2K_LAPACK lapack)
+      endif()
+ 
+-    if(NOT CP2K_LAPACK_FOUND)
+-      find_library(
+-        CP2K_LAPACK_LINK_LIBRARIES
+-        NAMES "lapack" "lapack64"
+-        PATH_SUFFIXES "openblas" "openblas64" "openblas-pthread"
+-                      "openblas-openmp" "lib" "lib64"
+-        NO_DEFAULT_PATH)
+      if(NOT CP2K_LAPACK_FOUND)
+        find_library(
+          CP2K_LAPACK_LINK_LIBRARIES
+          NAMES "lapack" "lapack64"
+          PATH_SUFFIXES "openblas" "openblas64" "openblas-pthread"
+                        "openblas-openmp" "lib" "lib64"
+          NO_DEFAULT_PATH)
+      endif()
+     endif()
+   endif()
+ endif()
+-
+ # check if found
+ find_package_handle_standard_args(Lapack
+                                   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
+--- a/cmake/cp2k.pc.in
+++ /dev/null
+@@ -1,19 +0,0 @@
+-# this template is filled-in by CMake `configure_file(... @ONLY)`
+-# the `@....@` are filled in by CMake configure_file(), 
+-# from variables set in your CMakeLists.txt or by CMake itself
+-#
+-# Good tutoral for understanding .pc files: 
+-# https://people.freedesktop.org/~dbn/pkg-config-guide.html
+-
+-prefix="@CMAKE_INSTALL_PREFIX@"
+-exec_prefix="${prefix}"
+-libdir="${prefix}/lib"
+-includedir="${prefix}/include"
+-
+-Name: @PROJECT_NAME@
+-Description: @CMAKE_PROJECT_DESCRIPTION@
+-URL: @CMAKE_PROJECT_HOMEPAGE_URL@
+-Version: @PROJECT_VERSION@
+-Cflags: -I"${includedir}"
+-Libs: -L"${libdir}" -lcp2k -lcp2k_dbm -lcp2k_grid -lcp2k_offload
+-#Libs.private: -L"${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
+--- a/cmake/cp2kConfig.cmake.in
+++ b/cmake/cp2kConfig.cmake.in
+@@ -5,112 +5,120 @@
+ #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+ #!-------------------------------------------------------------------------------------------------!
+ 
+-
+ cmake_minimum_required(VERSION 3.22)
+include(CMakeFindDependencyMacro)
+
+if(NOT TARGET cp2k::cp2k)
+  set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_LIST_DIR}/modules"
+                        ${CMAKE_MODULE_PATH})
+
+  # store CXX compiler id. Used in MKL package.
+  set(CP2K_CXX_COMPILER_ID @CMAKE_CXX_COMPILER_ID@)
+  if(NOT ${CMAKE_CXX_COMPILER_ID})
+    set(CMAKE_CXX_COMPILER_ID ${CP2K_CXX_COMPILER_ID})
+  endif()
+
+  set(CP2K_BLAS_VENDOR @CP2K_BLAS_VENDOR@)
+  set(CP2K_SCALAPACK_VENDOR @CP2K_SCALAPACK_VENDOR@)
+  set(CP2K_BLAS_LINK_LIBRARIES @CP2K_BLAS_LINK_LIBRARIES@)
+  set(CP2K_LAPACK_LINK_LIBRARIES @CP2K_LAPACK_LINK_LIBRARIES@)
+  set(CP2K_SCALAPACK_LINK_LIBRARIES @CP2K_SCALAPACK_LINK_LIBRARIES@)
+
+  set(CP2K_CONFIG_PACKAGE ON)
+  find_dependency(Lapack REQUIRED)
+
+  # define lapack and blas TARGETS
+
+  if(@CP2K_USE_MPI@)
+    find_dependency(SCALAPACK REQUIRED)
+  endif()
+  unset(CP2K_CONFIG_PACKAGE)
+
+  set(cp2k_VERSION @cp2k_VERSION@)
+
+  find_dependency(DBCSR 2.5 REQUIRED)
+
+  if(@CP2K_USE_LIBXSMM@)
+    find_dependency(LibXSMM REQUIRED)
+  endif()
+
+  if(@CP2K_USE_HIP@)
+    # Find hip
+    find_dependency(hipfft REQUIRED IMPORTED CONFIG)
+    find_dependency(hipblas REQUIRED IMPORTED CONFIG)
+  endif()
+
+  if(@CP2K_USE_CUDA@)
+    find_dependency(CUDAToolkit REQUIRED)
+  endif()
+  if(@CP2K_USE_ELPA@)
+    find_dependency(Elpa REQUIRED)
+  endif()
+
+  if(@CP2K_USE_LIBXC@)
+    find_dependency(LibXC 6 REQUIRED EXACT)
+  endif()
+
+  if(@CP2K_USE_COSMA@)
+    find_dependency(cosma REQUIRED)
+  endif()
+
+  if(@CP2K_USE_MPI@)
+    find_dependency(MPI REQUIRED)
+  endif()
+
+  if(@CP2K_USE_FFTW3@)
+    find_dependency(Fftw REQUIRED)
+  endif()
+  # QUIP
+  if(@CP2K_USE_QUIP@)
+    find_dependency(Quip REQUIRED)
+  endif()
+ 
+-# store CXX compiler id. Used in MKL package.
+-set(SIRIUS_CXX_COMPILER_ID @CMAKE_CXX_COMPILER_ID@)
+-if(NOT ${CMAKE_CXX_COMPILER_ID})
+-  set(CMAKE_CXX_COMPILER_ID ${SIRIUS_CXX_COMPILER_ID})
+-endif()
+-
+-set(CP2K_BLAS_VENDOR @CP2K_BLAS_VENDOR@)
+-set(CP2K_SCALAPACK_VENDOR @CP2K_SCALAPACK_VENDOR@)
+-
+-if (@CP2K_BLAS_VENDOR@ MATCHES "CUSTOM")
+-   set(CP2K_BLAS_LINK_LIBRARIES @CP2K_BLAS_LINK_LIBRARIES@)
+-   set(CP2K_LAPACK_LINK_LIBRARIES @CP2K_LAPACK_LINK_LIBRARIES@)
+-endif()
+-
+-if (@CP2K_SCALAPACK_VENDOR@ MATCHES "CUSTOM")
+-   set(CP2K_SCALAPACK_LINK_LIBRARIES @CP2K_SCALAPACK_LINK_LIBRARIES@)
+-endif()
+-
+-find_package(Lapack REQUIRED)
+-find_package(DBCSR 2.4 REQUIRED)
+-
+-if(@CP2K_USE_LIBXSMM@
+-  find_package(LibXSMM REQUIRED)
+-endif()
+-
+-if (@@CP2K_USE_HIP@)
+-  # Find hip
+-  find_package(hipfft REQUIRED IMPORTED CONFIG)
+-  find_package(hipblas REQUIRED IMPORTED CONFIG)
+-endif()
+-
+-if (@@CP2K_USE_CUDA@)
+-  find_package(CUDAToolkit REQUIRED)
+-endif()
+-if(@CP2K_USE_ELPA@)
+-  find_package(Elpa REQUIRED)
+-endif()
+-
+-if(@CP2K_USE_LIBXC@)
+-  find_package(LibXC 6 REQUIRED EXACT)
+-endif()
+-
+-if(@CP2K_USE_COSMA@)
+-  find_package(cosma REQUIRED)
+-endif()
+  # libint
+ 
+-if (@@CP2K_USE_MPI@)
+-  find_package(MPI REQUIRED)
+-  find_package(SCALAPACK REQUIRED)
+-endif()
+  if(@CP2K_USE_LIBINT2@)
+    find_dependency(Libint2 REQUIRED)
+  endif()
+ 
+-if(@CP2K_USE_FFTW3@)
+-  find_package(Fftw REQUIRED)
+-endif()
+-  # QUIP
+-if(@CP2K_USE_QUIP@)
+-  find_package(Quip REQUIRED)
+-endif()
+  # spglib
+ 
+-# libint
+  if(@CP2K_USE_SPGLIB@)
+    find_dependency(LibSPG REQUIRED)
+  endif()
+ 
+-if(@CP2K_USE_LIBINT2@)
+-  find_package(Libint2 REQUIRED)
+-endif()
+  if(@CP2K_USE_SPLA@)
+    find_dependency(SPLA REQUIRED)
+  endif()
+ 
+-# spglib
+  if(@CP2K_USE_SIRIUS@)
+    find_dependency(sirius REQUIRED)
+  endif()
+ 
+-if(@CP2K_USE_SPGLIB@)
+-  find_package(LibSPG REQUIRED)
+-endif()
+  if(@CP2K_USE_SUPERLU@)
+    find_dependency(SuperLU REQUIRED)
+  endif()
+ 
+-if(@CP2K_USE_SPLA@)
+-  find_package(SPLA REQUIRED)
+-endif()
+  if(@CP2K_USE_METIS@)
+    find_dependency(Metis)
+  endif()
+ 
+-if(@CP2K_USE_SIRIUS@)
+-  find_package(sirius REQUIRED)
+-endif()
+-
+-if(@CP2K_USE_SUPERLU@)
+-  find_package(SuperLU REQUIRED)
+-endif()
+  if(@CP2K_USE_PEXSI@)
+    # PEXSI 1.2 uses cmake as build system
+    find_dependency(PEXSI REQUIRED)
+  endif()
+ 
+-if(@CP2K_USE_PARMETIS@)
+-  find_package(Metis)
+-endif()
+  if(@CP2K_USE_PLUMED@)
+    find_dependency(Plumed REQUIRED)
+  endif()
+ 
+-if(@CP2K_USE_PTSCOTCH@)
+-  find_package(Ptscotch REQUIRED)
+-endif()
+  if(@CP2K_USE_LIBTORCH@)
+    find_dependency(Torch REQUIRED)
+  endif()
+ 
+-if(@CP2K_USE_PEXSI@)
+-  # PEXSI 1.2 uses cmake as build system
+-  find_package(PEXSI REQUIRED)
+-endif()
+  include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake")
+ 
+-if(@CP2K_USE_PLUMED@)
+-  find_package(Plumed REQUIRED)
+-endif()
+  # Clean-up module path.
+  list(REMOVE_ITEM CMAKE_MODULE_PATH "${CMAKE_CURRENT_LIST_DIR}/modules")
+ 
+-if(@CP2K_USE_LIBTORCH@)
+-  find_package(Torch REQUIRED)
+ endif()
+-
+-# Include SIRIUS target
+-include("${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
+--- /dev/null
+++ b/cmake/libcp2k.pc.in
+@@ -0,0 +1,11 @@
+prefix="@CMAKE_INSTALL_PREFIX@"
+exec_prefix="${prefix}"
+libdir="${prefix}/@CMAKE_INSTALL_LIBDIR@"
+includedir="${prefix}/@CMAKE_INSTALL_INCLUDEDIR@"
+
+Name: @PROJECT_NAME@
+Description: @CMAKE_PROJECT_DESCRIPTION@
+URL: @CMAKE_PROJECT_HOMEPAGE_URL@
+Version: @PROJECT_VERSION@
+Cflags: -I"${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
+--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
+@@ -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:${CP2K_USE_MPI_F08}>:__MPI_08>
+          __COMPILE_DATE=\"${CP2K_TIMESTAMP}\"
+          __COMPILE_HOST=\"${CP2K_HOST_NAME}\"
+          __COMPILE_REVISION=\"${CP2K_GIT_HASH}\"
+@@ -1774,12 +1774,12 @@ install(
+   EXPORT cp2k_targets
+   FILE cp2kTargets.cmake
+   NAMESPACE cp2k::
+-  DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k")
+  DESTINATION "${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(
+   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}"
+   FILES_MATCHING
+   PATTERN "*.mod")
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@ -276,12 +276,10 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
    depends_on("wannier90", when="@3.0+mpi")

    with when("build_system=cmake"):
-        depends_on("dbcsr")
-        depends_on("dbcsr@2.6:", when="@2023.2:")
+        depends_on("dbcsr@2.6:")
        depends_on("dbcsr+openmp", when="+openmp")
        depends_on("dbcsr+cuda", when="+cuda")
        depends_on("dbcsr+rocm", when="+rocm")
-        conflicts("+mpi_f08", when="@:2023.2")

    # CP2K needs compiler specific compilation flags, e.g. optflags
    conflicts("%apple-clang")
@ -352,6 +350,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
    # These patches backport 2023.x fixes to previous versions
    patch("backport_avoid_null_2022.x.patch", when="@2022.1:2022.2 %aocc@:4.0")
    patch("backport_avoid_null_9.1.patch", when="@9.1 %aocc@:4.0")
+    patch("cmake-fixes-2023.2.patch", when="@2023.2 build_system=cmake")

    # Patch for an undefined constant due to incompatible changes in ELPA
    @when("@9.1:2022.2 +elpa")
@ -427,9 +426,13 @@ def edit(self, spec, prefix):
        ldflags = []
        libs = []

-        # CP2K Makefile doesn't set C standard, but the source code uses
-        # C99-style for-loops with inline definition of iterating variable.
-        cflags.append(self.compiler.c99_flag)
+        # CP2K Makefile doesn't set C standard
+        if spec.satisfies("@2023.2:"):
+            # Use of DBL_DECIMAL_DIG
+            cflags.append(self.compiler.c11_flag)
+        else:
+            # C99-style for-loops with inline definition of iterating variable.
+            cflags.append(self.compiler.c99_flag)

        if "%intel" in spec:
            cflags.append("-fp-model precise")
--- a/var/spack/repos/builtin/packages/dbcsr/package.py
+++ b/var/spack/repos/builtin/packages/dbcsr/package.py
@ -98,6 +98,14 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):

    conflicts("smm=blas", when="+opencl")

+    with when("+mpi"):
+        # When using mpich 4.1 or higher, mpi_f08 has to be used, otherwise:
+        # Error: Type mismatch in argument 'baseptr' at (1); passed TYPE(c_ptr)
+        # to INTEGER(8)
+        conflicts("^mpich@4.1:", when="@:2.5")
+        conflicts("~mpi_f08", when="^mpich@4.1:")
+        depends_on("mpich+fortran", when="^mpich")
+
    generator("ninja")
    depends_on("ninja@1.10:", type="build")

--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@ -261,7 +261,6 @@ class Gromacs(CMakePackage, CudaPackage):
    depends_on("hwloc", when="+hwloc@2019:")

    depends_on("cp2k@8.1:", when="+cp2k")
-    depends_on("dbcsr", when="+cp2k")

    depends_on("nvhpc", when="+cufftmp")

--- a/var/spack/repos/builtin/packages/libxsmm/package.py
+++ b/var/spack/repos/builtin/packages/libxsmm/package.py
@ -82,6 +82,9 @@ class Libxsmm(MakefilePackage):
    # (<https://github.com/spack/spack/pull/21671#issuecomment-779882282>).
    depends_on("binutils+ld+gas@2.33:", type="build", when="@:1.17")

+    # Intel Architecture or compatible CPU required
+    requires("target=x86_64:")
+
    @property
    def libs(self):
        result = find_libraries(["libxsmm", "libxsmmf"], root=self.prefix, recursive=True)