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gromacs +cp2k: build in CI (#40494)

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* 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
This commit is contained in:
Harmen Stoppels 2023-10-20 16:20:20 +02:00 committed by GitHub
parent a0e33bf7b0
commit 4bade7ef96
No known key found for this signature in database
GPG key ID: 4AEE18F83AFDEB23
8 changed files with 623 additions and 7 deletions
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1
share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
View file

@ -101,6 +101,7 @@ spack:
- gmp - gmp
- gotcha - gotcha
- gptune ~mpispawn - gptune ~mpispawn
- gromacs +cp2k ^cp2k build_system=cmake
- h5bench - h5bench
- hdf5-vol-async - hdf5-vol-async
- hdf5-vol-cache - hdf5-vol-cache

1
share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
View file

@ -101,6 +101,7 @@ spack:
- gmp - gmp
- gotcha - gotcha
- gptune - gptune
- gromacs +cp2k ^cp2k build_system=cmake
- h5bench - h5bench
- hdf5-vol-async - hdf5-vol-async
- hdf5-vol-cache - hdf5-vol-cache

1
share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
View file

@ -107,6 +107,7 @@ spack:
- gmp - gmp
- gotcha - gotcha
- gptune ~mpispawn - gptune ~mpispawn
- gromacs +cp2k ^cp2k build_system=cmake
- h5bench - h5bench
- hdf5-vol-async - hdf5-vol-async
- hdf5-vol-cache - hdf5-vol-cache

600
var/spack/repos/builtin/packages/cp2k/cmake-fixes-2023.2.patch Normal file
View file

@ -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")

11
var/spack/repos/builtin/packages/cp2k/package.py
View file

@ -276,12 +276,10 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
depends_on("wannier90", when="@3.0+mpi") depends_on("wannier90", when="@3.0+mpi")
with when("build_system=cmake"): with when("build_system=cmake"):
depends_on("dbcsr") depends_on("dbcsr@2.6:")
depends_on("dbcsr@2.6:", when="@2023.2:")
depends_on("dbcsr+openmp", when="+openmp") depends_on("dbcsr+openmp", when="+openmp")
depends_on("dbcsr+cuda", when="+cuda") depends_on("dbcsr+cuda", when="+cuda")
depends_on("dbcsr+rocm", when="+rocm") depends_on("dbcsr+rocm", when="+rocm")
conflicts("+mpi_f08", when="@:2023.2")
# CP2K needs compiler specific compilation flags, e.g. optflags # CP2K needs compiler specific compilation flags, e.g. optflags
conflicts("%apple-clang") conflicts("%apple-clang")
@ -352,6 +350,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
# These patches backport 2023.x fixes to previous versions # 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_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("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 # Patch for an undefined constant due to incompatible changes in ELPA
@when("@9.1:2022.2 +elpa") @when("@9.1:2022.2 +elpa")
@ -427,7 +426,11 @@ def edit(self, spec, prefix):
ldflags = [] ldflags = []
libs = [] libs = []
# CP2K Makefile doesn't set C standard, but the source code uses # 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. # C99-style for-loops with inline definition of iterating variable.
cflags.append(self.compiler.c99_flag) cflags.append(self.compiler.c99_flag)

8
var/spack/repos/builtin/packages/dbcsr/package.py
View file

@ -98,6 +98,14 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
conflicts("smm=blas", when="+opencl") 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") generator("ninja")
depends_on("ninja@1.10:", type="build") depends_on("ninja@1.10:", type="build")

1
var/spack/repos/builtin/packages/gromacs/package.py
View file

@ -261,7 +261,6 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("hwloc", when="+hwloc@2019:") depends_on("hwloc", when="+hwloc@2019:")
depends_on("cp2k@8.1:", when="+cp2k") depends_on("cp2k@8.1:", when="+cp2k")
depends_on("dbcsr", when="+cp2k")
depends_on("nvhpc", when="+cufftmp") depends_on("nvhpc", when="+cufftmp")

3
var/spack/repos/builtin/packages/libxsmm/package.py
View file

@ -82,6 +82,9 @@ class Libxsmm(MakefilePackage):
# (<https://github.com/spack/spack/pull/21671#issuecomment-779882282>). # (<https://github.com/spack/spack/pull/21671#issuecomment-779882282>).
depends_on("binutils+ld+gas@2.33:", type="build", when="@:1.17") depends_on("binutils+ld+gas@2.33:", type="build", when="@:1.17")
# Intel Architecture or compatible CPU required
requires("target=x86_64:")
@property @property
def libs(self): def libs(self):
result = find_libraries(["libxsmm", "libxsmmf"], root=self.prefix, recursive=True) result = find_libraries(["libxsmm", "libxsmmf"], root=self.prefix, recursive=True)