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[cmake] More modern ways to use cmake (partially)

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This commit is contained in:
Taillefumier Mathieu 2023-09-29 11:14:42 +02:00 • committed by GitHub
parent e4f5572f67
commit fc165b5e60
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GPG key ID: 4AEE18F83AFDEB23
37 changed files with 917 additions and 380 deletions
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317
CMakeLists.txt
View file

@ -28,6 +28,10 @@ include(CustomTargets)
cmake_policy(SET CMP0048 NEW)
if(POLICY CMP0144)
cmake_policy(SET CMP0144 NEW)
endif()
set(VERSION_MAJOR 23)
# anything above 12 is to indicate that it is devel-branch. The git hash commit
# is the only important information to give. It is retrieved few lines below.
@ -434,8 +438,9 @@ else()
OR CP2K_USE_QUIP)
message(
WARNING
"SIRIUS, COSMA, SPLA, ELPA, METIS, PLUMED, PEXSI and QUIP require MPI support. Either change -DCP2K_USE_MPI to ON or turn the following dependencies off"
)
"SIRIUS, COSMA, SPLA, ELPA, METIS, PLUMED, PEXSI and QUIP require MPI support.\n"
"Either set -DCP2K_USE_MPI to ON or turn the following dependencies off\n\n"
"List of dependencies with mpi support\n")
foreach(
__libs
sirius
@ -460,7 +465,7 @@ find_package(Lapack REQUIRED) # also calls find_package(BLAS)
# SMM (Small Matrix-Matrix multiplication)
if(CP2K_USE_LIBXSMM)
find_package(LibXSMM REQUIRED)
message(STATUS "-- Using libxsmm for Small Matrix Multiplication")
message(STATUS "Using libxsmm for Small Matrix Multiplication")
endif()
# in practice it is always for any decent configuration. But I add a flags to
@ -513,9 +518,9 @@ if(CP2K_USE_ACCEL MATCHES "CUDA")
set(CMAKE_CUDA_ARCHITECTURES ${CP2K_GPU_ARCH_NUMBER_${CP2K_WITH_GPU}})
message(STATUS "GPU target architecture: " ${CP2K_WITH_GPU})
message(STATUS "GPU architecture number: " ${CMAKE_CUDA_ARCHITECTURES})
message(STATUS "GPU profiling enabled: " ${CP2K_WITH_CUDA_PROFILING})
message(STATUS "GPU target architecture: ${CP2K_WITH_GPU}\n"
"GPU architecture number: ${CMAKE_CUDA_ARCHITECTURES}\n"
"GPU profiling enabled: ${CP2K_WITH_CUDA_PROFILING}\n")
if(WITH_CUDA_PROFILING)
find_library(
@ -553,21 +558,24 @@ elseif(CP2K_USE_ACCEL MATCHES "HIP")
set(CP2K_USE_HIP ON)
endif()
# PACKAGE DISCOVERY (compiler configuration can impact package discovery)
find_package(OpenMP REQUIRED COMPONENTS Fortran C CXX)
# CP2K options are prefixed with CP2K_ (namespacing) while dbcsr does not.
set(USE_ACCEL "")
set(BLAS_LIBRARIES "")
set(LAPACK_LIBRARIES "")
set(USE_MPI ${CP2K_USE_MPI})
set(WITH_EXAMPLES OFF)
set(BUILD_TESTING OFF)
set(WITH_C_API OFF)
set(USE_SMM "")
set(USE_OPENMP ON)
if(NOT CP2K_BUILD_DBCSR)
find_package(DBCSR 2.4 REQUIRED)
else()
# replace this with the block command when we update to cmake 3.25
set(USE_ACCEL "")
set(BLAS_LIBRARIES "")
set(LAPACK_LIBRARIES "")
set(USE_MPI ${CP2K_USE_MPI})
set(WITH_EXAMPLES OFF)
set(BUILD_TESTING OFF)
set(WITH_C_API OFF)
set(USE_SMM "")
set(USE_OPENMP ON)
check_git_submodule(dbcsr "${CMAKE_SOURCE_DIR}/exts/dbcsr")
if(DBCSR_USE_ACCEL AND CP2K_USE_ACCEL MATCHES "CUDA|HIP")
if(CP2K_USE_ACCEL MATCHES "CUDA")
@ -592,11 +600,6 @@ else()
endif()
endif()
# =================================================================================================
# PACKAGE DISCOVERY (compiler configuration can impact package discovery)
find_package(OpenMP REQUIRED COMPONENTS Fortran C CXX)
# ==================================
if(CP2K_USE_ELPA)
find_package(Elpa REQUIRED)
@ -633,17 +636,17 @@ if(CP2K_USE_FFTW3)
endif()
if((CP2K_ENABLE_FFTW3_THREADS_SUPPORT) AND (NOT TARGET
CP2K::FFTW3::fftw3_threads))
cp2k::FFTW3::fftw3_threads))
message(
FATAL_ERROR
"fftw3 was compiled without multithreading support (--enable-threads option in fftw build system)."
"fftw3 was compiled without multithreading support (--enable-threads option in the fftw build system)."
)
endif()
if((CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) AND (NOT TARGET CP2K::FFTW3::fftw3_omp))
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)."
"fftw3 was compiled without openmp support (--enable-openmp option in the fftw build system)."
)
endif()
endif()
@ -755,278 +758,234 @@ get_target_property(CP2K_LIBS cp2k_link_libs INTERFACE_LINK_LIBRARIES)
configure_file(cmake/cp2k.pc.in cp2k.pc @ONLY)
message(
STATUS "--------------------------------------------------------------------")
message(
STATUS "- -")
message(
STATUS "- Summary of enabled dependencies -")
message(
STATUS "- -")
message(
STATUS "--------------------------------------------------------------------")
""
"--------------------------------------------------------------------\n"
"- -\n"
"- Summary of enabled dependencies -\n"
"- -\n"
"--------------------------------------------------------------------\n\n")
message(STATUS " ")
message(STATUS "- BLAS AND LAPACK")
message(STATUS " ")
message(STATUS " - vendor : " ${CP2K_BLAS_VENDOR})
message(STATUS " - include directories : " ${CP2K_BLAS_INCLUDE_DIRS}
${LAPACK_INCLUDE_DIR})
message(STATUS " - libraries : " ${CP2K_BLAS_LINK_LIBRARIES} " "
${CP2K_LAPACK_LINK_LIBRARIES})
message(
" - BLAS AND LAPACK\n\n"
" - vendor : ${CP2K_BLAS_VENDOR}\n"
" - include directories : ${CP2K_BLAS_INCLUDE_DIR} ${LAPACK_INCLUDE_DIR}\n"
" - libraries : ${CP2K_BLAS_LINK_LIBRARIES} ${CP2K_LAPACK_LINK_LIBRARIES}\n\n"
)
if(CP2K_USE_MPI)
message(STATUS " ")
message(STATUS "- MPI")
message(STATUS " - include directories : " ${MPI_INCLUDE_DIRS})
message(STATUS " - libraries : " ${MPI_LIBRARIES})
message(" - MPI\n" " - include directories : ${MPI_INCLUDE_DIRS}\n"
" - libraries : ${MPI_LIBRARIES}\n\n")
if(CP2K_USE_MPI_F08)
message(STATUS " - MPI_08 : ON")
message(" - MPI_08 : ON\n")
endif()
if(MPI_Fortran_HAVE_F08_MODULE AND NOT CP2K_USE_MPI_F08)
message(
STATUS
" - MPI_08 is supposed by MPI but turned off by default. To use it add -DCP2K_USE_MPI_F08=ON to cmake"
)
" - MPI_08 is supposed by MPI but turned off by default.\n"
" To use it add -DCP2K_USE_MPI_F08=ON to the cmake command line\n\n")
endif()
message(STATUS " ")
message(STATUS "- SCALAPACK:")
message(STATUS " - libraries : " ${CP2K_SCALAPACK_LINK_LIBRARIES})
endif()
message(STATUS " - Hardware Acceleration:")
message(STATUS " ")
if(CP2K_USE_ACCEL MATCHES "CUDA")
message(STATUS " ")
message(STATUS "- CUDA:")
message(STATUS " - GPU target architecture : " ${CP2K_WITH_GPU})
message(STATUS " - GPU architecture number : " ${CP2K_ACC_ARCH_NUMBER})
message(STATUS " - GPU profiling enabled : "
${CP2K_WITH_CUDA_PROFILING})
endif()
if(CP2K_USE_ACCEL MATCHES "HIP")
message(STATUS " ")
message(STATUS "- HIP:")
message(STATUS " - GPU target architecture : " ${CP2K_WITH_GPU})
message(STATUS " - GPU architecture number : " ${CP2K_ACC_ARCH_NUMBER})
message(" - SCALAPACK:\n"
" - libraries : ${CP2K_SCALAPACK_LINK_LIBRARIES}\n\n")
endif()
if((CP2K_USE_ACCEL MATCHES "CUDA") OR (CP2K_USE_ACCEL MATCHES "HIP"))
message(STATUS " ")
message(" - Hardware Acceleration:\n")
if(CP2K_USE_ACCEL MATCHES "CUDA")
message(
" - CUDA:\n" " - GPU target architecture : ${CP2K_WITH_GPU}\n"
" - GPU architecture number : ${CP2K_ACC_ARCH_NUMBER}"
" - GPU profiling enabled : ${CP2K_WITH_CUDA_PROFILING}\n\n")
endif()
if(CP2K_USE_ACCEL MATCHES "HIP")
message(" - HIP:\n" " - GPU target architecture : ${CP2K_WITH_GPU}\n"
" - GPU architecture number : ${CP2K_ACC_ARCH_NUMBER}\n\n")
endif()
message(
STATUS
" Note : Enabling hardware acceleration enable acceleration of the grid, pw, and dbm modules by default"
)
message(STATUS " - GRID module : " ${CP2K_USE_GRID_GPU})
message(STATUS " - PW module : " ${CP2K_USE_PW_GPU})
message(STATUS " - DBM module : " ${CP2K_USE_DBM_GPU})
"Note : Enabling hardware acceleration enable acceleration of the grid, pw, and dbm modules by default\n"
" - GRID module : ${CP2K_USE_GRID_GPU}\n"
" - PW module : ${CP2K_USE_PW_GPU}\n"
" - DBM module : ${CP2K_USE_DBM_GPU}\n\n")
endif()
if(CP2K_USE_LIBXC)
message(STATUS " ")
message(
STATUS
"- LIBXC (note to package managers : libxc can be build with cmake as well)"
)
message(STATUS " - include directories : " ${CP2K_LIBXC_INCLUDE_DIRS})
message(STATUS " - libraries : " ${CP2K_LIBXC_LINK_LIBRARIES})
" - LIBXC (note to package managers : libxc can be build with cmake as well)"
" - include directories : ${CP2K_LIBXC_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBXC_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_LIBTORCH)
message(STATUS " ")
message(STATUS "- LIBTORCH")
message(STATUS " - libraries : " ${CP2K_LIBTORCH_LIBRARIES})
message(" - LIBTORCH\n" " - libraries : ${CP2K_LIBTORCH_LIBRARIES}\n\n")
endif()
if(CP2K_USE_FFTW3)
message(STATUS " ")
message(STATUS "- FFTW3")
message(STATUS " - include directories : " ${CP2K_FFTW3_INCLUDE_DIRS})
message(STATUS " - libraries : " ${CP2K_FFTW3_LINK_LIBRARIES})
message(" - FFTW3\n"
" - include directories : ${CP2K_FFTW3_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_FFTW3_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_LIBXSMM)
message(STATUS " ")
message(STATUS "- libxsmm")
message(STATUS " - include directories : " ${CP2K_LIBXSMM_INCLUDE_DIRS})
message(
STATUS
" - libraries : ${CP2K_LIBXSMMEXT_LINK_LIBRARIES};${CP2K_LIBXSMMF_LINK_LIBRARIES}"
" - libxsmm\n"
" - include directories : ${CP2K_LIBXSMM_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBXSMMEXT_LINK_LIBRARIES};${CP2K_LIBXSMMF_LINK_LIBRARIES}\n\n"
)
endif()
if(CP2K_USE_SPLA)
message(STATUS " ")
message(STATUS "- SPLA :")
message(STATUS " - include directories : " ${SPLA_INCLUDE_DIRS})
message(STATUS " - lbraries : " "${SPLA_LIBRARIES}")
message(" - SPLA\n" " - include directories : ${SPLA_INCLUDE_DIRS}\n"
" - lbraries : ${SPLA_LIBRARIES}\n\n")
endif()
if(CP2K_USE_SIRIUS)
message(STATUS " ")
message(STATUS "- SIRIUS :")
message(STATUS " - include directories : " ${SIRIUS_INCLUDE_DIRS})
message(STATUS " - libraries : " ${SIRIUS_LIBRARIES})
message(
" - SIRIUS :\n"
" - include directories : ${SIRIUS_INCLUDE_DIRS}\n"
" - libraries : ${SIRIUS_LIBRARIES}\n"
" - dependencies :\n"
" - spla\n"
" - SpFFT\n"
" - SPGLIB\n"
" - LibXC\n"
" - fftw3\n"
" - hdf5\n"
" - GSL\n\n")
message(STATUS " - dependencies : ")
message(STATUS " - spla")
message(STATUS " - SpFFT")
message(STATUS " - SPGLIB")
message(STATUS " - LibXC")
message(STATUS " - fftw3")
message(STATUS " - hdf5")
message(STATUS " - GSL")
if(CP2K_USE_VDWXC)
message(STATUS " - VDWXC")
message(" - VDWXC\n")
endif()
endif()
if(CP2K_USE_COSMA)
message(STATUS " ")
message(STATUS "- COSMA")
message(STATUS " - include directories : " ${COSMA_INCLUDE_DIRS})
message(STATUS " - libraries : " ${COSMA_LIBRARIES})
message(" - COSMA\n" " - include directories : ${COSMA_INCLUDE_DIRS}\n"
" - libraries : ${COSMA_LIBRARIES}\n\n")
endif()
if(CP2K_USE_QUIP)
message(STATUS " ")
message(STATUS "- QUIP")
message(STATUS " - include directories : " ${CP2K_LIBQUIP_INCLUDE_DIRS})
message(STATUS " - libraries : " ${CP2K_LIBQUIP_LINK_LIBRARIES})
message(" - QUIP\n"
" - include directories : ${CP2K_LIBQUIP_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBQUIP_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_PEXSI)
message(STATUS " ")
message(STATUS "- PEXSI")
message(" - PEXSI\n\n")
endif()
if(CP2K_USE_LIBINT2)
message(STATUS " ")
message(STATUS "- libint2")
message(STATUS " - include directories : " ${CP2K_LIBINT2_INCLUDE_DIRS})
message(STATUS " - libraries : " ${CP2K_LIBINT2_LINK_LIBRARIES})
message(" - libint2\n"
" - include directories : ${CP2K_LIBINT2_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBINT2_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_VORI)
message(STATUS " ")
message(STATUS "- libvori")
message(STATUS " - include directories : " ${CP2K_LIBVORI_INCLUDE_DIRS})
message(STATUS " - libraries : " ${CP2K_LIBVORI_LINK_LIBRARIES})
message(" - libvori\n"
" - include directories : ${CP2K_LIBVORI_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBVORI_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_SPGLIB)
message(STATUS " ")
message(STATUS "- spglib")
message(STATUS " - include directories : " ${CP2K_LIBSPG_INCLUDE_DIRS})
message(STATUS " - libraries : " ${CP2K_LIBSPG_LINK_LIBRARIES})
message(" - spglib\n"
" - include directories : ${CP2K_LIBSPG_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBSPG_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_ELPA)
message(STATUS "- ELPA")
message(STATUS " - include directories : " ${CP2K_ELPA_INCLUDE_DIRS})
message(STATUS " - libraries : " ${CP2K_ELPA_LINK_LIBRARIES})
message(" - ELPA\n" " - include directories : ${CP2K_ELPA_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_ELPA_LINK_LIBRARIES})\n\n")
endif()
if(CP2K_USE_SUPERLU)
message(STATUS " ")
message(STATUS "- superlu")
message(STATUS " - include directories : " ${CP2K_SUPERLU_INCLUDE_DIRS})
message(STATUS " - libraries : " ${CP2K_SUPERLU_LINK_LIBRARIES})
message(" - superlu\n"
" - include directories : ${CP2K_SUPERLU_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_SUPERLU_LINK_LIBRARIES}\n\n")
endif()
message(STATUS " ")
message(
STATUS "--------------------------------------------------------------------")
message(
STATUS "- -")
message(
STATUS "- List of dependencies not included in this build -")
message(
STATUS "- -")
message(
STATUS "--------------------------------------------------------------------")
message(STATUS " List of dependencies not included in this build :")
"--------------------------------------------------------------------\n"
"- -\n"
"- List of dependencies not included in this build -\n"
"- -\n"
"--------------------------------------------------------------------\n")
if(NOT CP2K_USE_MPI)
message(STATUS " - MPI")
message(" - MPI")
endif()
if(NOT CP2K_USE_SIRIUS)
message(STATUS " - SIRIUS")
message(" - SIRIUS")
endif()
if(NOT CP2K_USE_SPGLIB)
message(STATUS " - SPGLIB")
message(" - SPGLIB")
endif()
if(NOT CP2K_USE_COSMA)
message(STATUS " - COSMA")
message(" - COSMA")
endif()
if(NOT CP2K_USE_SPLA)
message(STATUS " - SPLA")
message(" - SPLA")
endif()
if(${CP2K_USE_ACCEL} MATCHES "NONE")
message(STATUS " - GPU acceleration is disabled")
message(" - GPU acceleration is disabled")
endif()
if(NOT CP2K_USE_ELPA)
message(STATUS " - ELPA")
message(" - ELPA")
endif()
if(NOT CP2K_USE_PLUMMED)
message(STATUS " - PLUMED")
message(" - PLUMED")
endif()
if(NOT CP2K_USE_QUIP)
message(STATUS " - QUIP")
message(" - QUIP")
endif()
if(NOT CP2K_USE_LIBXSMM)
message(STATUS " - LIBXSMM")
message(" - LIBXSMM")
endif()
if(NOT CP2K_USE_LIBINT2)
message(STATUS " - LIBINT2")
message(" - LIBINT2")
endif()
if(NOT CP2K_USE_LIBXC)
message(STATUS " - LIBXC")
message(" - LIBXC")
endif()
if(NOT CP2K_USE_VORI)
message(STATUS " - LIBVORI")
message(" - LIBVORI")
endif()
if(NOT CP2K_USE_FFTW3)
message(STATUS " - FFTW3")
message(" - FFTW3")
endif()
if(NOT CP2K_USE_PEXSI)
message(STATUS " - PEXSI")
message(" - PEXSI")
endif()
if(NOT CP2K_USE_SUPERLU)
message(STATUS " - SUPERLU")
message(" - SUPERLU")
endif()
if(NOT CP2K_USE_LIBTORCH)
message(STATUS " - libtorch")
message(" - libtorch")
endif()
if(CP2K_ENABLE_REGTESTS)
if(CP2K_ENABLE_REGTESTS OR cp2k_TESTS)
message(
STATUS
"\n\n"
"To run the regtests you need to run the following commands\n"
"\n\n cd ..\n"
"tools/regtesting/do_regtest.py -cp2kdir . -nobuild -version ${__cp2k_cmake_exts} -arch ${__cp2k_cmake_name}\n\n"
"\n\n"
"To run the regtests you need to run the following commands\n"
"\n\n cd ..\n"
"tests/do_regtest.py -cp2kdir . -nobuild -version ${__cp2k_cmake_exts} -arch ${__cp2k_cmake_name}\n\n"
)
endif()

16
cmake/FindArmpl.cmake
View file

@ -54,29 +54,29 @@ find_package_handle_standard_args(
# add target to link against
if(NOT TARGET Armpl::armpl)
add_library(CP2K::BLAS::Armpl::armpl INTERFACE IMPORTED)
add_library(cp2k::BLAS::Armpl::armpl INTERFACE IMPORTED)
# now define an alias to the target library
add_library(CP2K::BLAS::Armpl::blas ALIAS CP2K::BLAS::Armpl::armpl)
add_library(cp2k::BLAS::Armpl::blas ALIAS cp2k::BLAS::Armpl::armpl)
endif()
# we need to iniitialize the targets of each individual libraries only once.
foreach(_var armpl_ilp64 armpl_lp64 armpl_ilp64_mp armpl_lp64_mp)
if(NOT TARGET CP2K::BLAS::Armpl::${_var})
if(NOT TARGET cp2k::BLAS::Armpl::${_var})
string(TOUPPER "${_var}" _var_up)
add_library(CP2K::BLAS::Armpl::${_var} INTERFACE IMPORTED)
add_library(cp2k::BLAS::Armpl::${_var} INTERFACE IMPORTED)
set_property(
TARGET CP2K::BLAS::Armpl::${_var} PROPERTY INTERFACE_INCLUDE_DIRECTORIES
TARGET cp2k::BLAS::Armpl::${_var} PROPERTY INTERFACE_INCLUDE_DIRECTORIES
${CP2K_ARMPL_INCLUDE_DIRS})
set_property(
TARGET CP2K::BLAS::Armpl::${_var}
TARGET cp2k::BLAS::Armpl::${_var}
PROPERTY INTERFACE_LINK_LIBRARIES "${CP2K_${_var_up}_LINK_LIBRARIES}")
endif()
endforeach()
set_property(TARGET CP2K::BLAS::Armpl::armpl
set_property(TARGET cp2k::BLAS::Armpl::armpl
PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${CP2K_ARMPL_INCLUDE_DIRS})
set_property(
TARGET CP2K::BLAS::Armpl::armpl
TARGET cp2k::BLAS::Armpl::armpl
PROPERTY INTERFACE_LINK_LIBRARIES
"${CP2K_${CP2K_BLAS_armpl_LIB}_LINK_LIBRARIES}")

8
cmake/FindAtlas.cmake
View file

@ -22,13 +22,13 @@ find_package_handle_standard_args(Atlas REQUIRED_VARS CP2K_ATLAS_INCLUDE_DIRS
# add target to link against
if(CP2K_ATLAS_FOUND AND NOT TARGET CP2K_ATLAS::atlas)
if(NOT TARGET CP2K::BLAS::ATLAS::atlas)
add_library(CP2K::BLAS::ATLAS::atlas INTERFACE IMPORTED)
if(NOT TARGET cp2k::BLAS::ATLAS::atlas)
add_library(cp2k::BLAS::ATLAS::atlas INTERFACE IMPORTED)
endif()
set_property(TARGET CP2K::BLAS::ATLAS::atlas
set_property(TARGET cp2k::BLAS::ATLAS::atlas
PROPERTY INTERFACE_LINK_LIBRARIES ${CP2K_ATLAS_LINK_LIBRARIES})
set_property(
TARGET CP2K::BLAS::ATLAS::atlas PROPERTY INTERFACE_INCLUDE_DIRECTORIES
TARGET cp2k::BLAS::ATLAS::atlas PROPERTY INTERFACE_INCLUDE_DIRECTORIES
${CP2K_ATLAS_INCLUDE_DIRS})
endif()

20
cmake/FindBlas.cmake
View file

@ -74,12 +74,12 @@ set(CP2K_BLAS_FOUND FALSE)
if(NOT CP2K_BLAS_VENDOR MATCHES "auto|CUSTOM")
find_package(${CP2K_BLAS_VENDOR} REQUIRED)
if(TARGET CP2K::BLAS::${CP2K_BLAS_VENDOR}::blas)
if(TARGET cp2k::BLAS::${CP2K_BLAS_VENDOR}::blas)
get_target_property(
CP2K_BLAS_INCLUDE_DIRS CP2K::BLAS::${CP2K_BLAS_VENDOR}::blas
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
CP2K_BLAS_LINK_LIBRARIES cp2k::BLAS::${CP2K_BLAS_VENDOR}::blas
INTERFACE_LINK_LIBRARIES)
set(CP2K_BLAS_FOUND TRUE)
endif()
@ -100,10 +100,10 @@ else()
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
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::${_libs}::blas
get_target_property(CP2K_BLAS_LINK_LIBRARIES cp2k::BLAS::${_libs}::blas
INTERFACE_LINK_LIBRARIES)
set(CP2K_BLAS_VENDOR "${_libs}")
set(CP2K_BLAS_FOUND TRUE)
@ -120,16 +120,16 @@ endif()
find_package_handle_standard_args(
Blas REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR CP2K_BLAS_FOUND)
if(NOT TARGET CP2K::BLAS::blas)
add_library(CP2K::BLAS::blas INTERFACE IMPORTED)
if(NOT TARGET cp2k::BLAS::blas)
add_library(cp2k::BLAS::blas INTERFACE IMPORTED)
endif()
set_target_properties(CP2K::BLAS::blas PROPERTIES INTERFACE_LINK_LIBRARIES
set_target_properties(cp2k::BLAS::blas PROPERTIES INTERFACE_LINK_LIBRARIES
"${CP2K_BLAS_LINK_LIBRARIES}")
if(CP2K_BLAS_INCLUDE_DIRS)
set_target_properties(
CP2K::BLAS::blas PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
cp2k::BLAS::blas PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_BLAS_INCLUDE_DIRS}")
endif()

10
cmake/FindBlis.cmake
View file

@ -44,17 +44,17 @@ endif()
# add target to link against
if(CP2K_BLIS_FOUND)
if(NOT TARGET CP2K::BLAS::Blis::blis)
add_library(CP2K::BLAS::Blis::blis INTERFACE IMPORTED)
add_library(CP2K::BLAS::Blis::blas alias CP2K::BLAS::Blis::blis)
if(NOT TARGET cp2k::BLAS::Blis::blis)
add_library(cp2k::BLAS::Blis::blis INTERFACE IMPORTED)
add_library(cp2k::BLAS::Blis::blas alias cp2k::BLAS::Blis::blis)
endif()
set_property(TARGET CP2K::BLAS::Blis::blis
set_property(TARGET cp2k::BLAS::Blis::blis
PROPERTY INTERFACE_LINK_LIBRARIES ${CP2K_BLIS_LINK_LIBRARIES})
if(BLIS_INCLUDE_DIRS)
set_property(
TARGET CP2K::BLAS::Blis::blis PROPERTY INTERFACE_INCLUDE_DIRECTORIES
TARGET cp2k::BLAS::Blis::blis PROPERTY INTERFACE_INCLUDE_DIRECTORIES
${CP2K_BLIS_INCLUDE_DIRS})
endif()
endif()

8
cmake/FindCal.cmake
View file

@ -20,11 +20,11 @@ cp2k_include_dirs(LIBCAL "cal.h")
find_package_handle_standard_args(Cal DEFAULT_MSG CP2K_CAL_LINK_LIBRARIES
CP2K_CAL_INCLUDE_DIRS)
if(CP2K_LIBCAL_FOUND AND not TARGET CP2K::CAL::cal)
add_library(CP2K::CAL INTERFACE IMPORTED)
set_target_properties(CP2K::CAL::cal PROPERTIES INTERFACE_LINK_LIBRARIES
if(CP2K_LIBCAL_FOUND AND not TARGET cp2k::CAL::cal)
add_library(cp2k::CAL INTERFACE IMPORTED)
set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_LINK_LIBRARIES
"${CP2K_CAL_LINK_LIBRARIES}")
set_target_properties(CP2K::CAL::cal PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_CAL_INCLUDE_DIRS}")
endif()

10
cmake/FindCuSolverMP.cmake
View file

@ -21,14 +21,14 @@ find_package_handle_standard_args(
CuSolverMP DEFAULT_MSG CP2K_CUSOLVER_MP_LINK_LIBRARIES
CP2K_CUSOLVER_MP_INCLUDE_DIRS)
if(CP2K_CUSOLVER_MP_FOUND AND NOT TARGET CP2K::CUSOLVER_MP::cusolver_mp)
add_library(CP2K::CUSOLVER_MP::cusolver_mp INTERFACE IMPORTED)
if(CP2K_CUSOLVER_MP_FOUND AND NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp)
add_library(cp2k::CUSOLVER_MP::cusolver_mp INTERFACE IMPORTED)
set_target_properties(
CP2K::CUSOLVER_MP::cusolver_mp
cp2k::CUSOLVER_MP::cusolver_mp
PROPERTIES INTERFACE_LINK_LIBRARIES
"${CP2K_CUSOLVER_MP_LINK_LIBRARIES};CP2K::CAL::cal")
"${CP2K_CUSOLVER_MP_LINK_LIBRARIES};cp2k::CAL::cal")
set_target_properties(
CP2K::CUSOLVER_MP::cusolver_mp
cp2k::CUSOLVER_MP::cusolver_mp
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}")
endif()

8
cmake/FindElpa.cmake
View file

@ -31,15 +31,15 @@ find_package_handle_standard_args(Elpa "DEFAULT_MSG" CP2K_ELPA_LINK_LIBRARIES
CP2K_ELPA_INCLUDE_DIRS)
if(CP2K_ELPA_FOUND)
if(NOT TARGET CP2K::ELPA::elpa)
add_library(CP2K::ELPA::elpa INTERFACE IMPORTED)
if(NOT TARGET cp2k::ELPA::elpa)
add_library(cp2k::ELPA::elpa INTERFACE IMPORTED)
endif()
set_target_properties(
CP2K::ELPA::elpa PROPERTIES INTERFACE_LINK_LIBRARIES
cp2k::ELPA::elpa PROPERTIES INTERFACE_LINK_LIBRARIES
"${CP2K_ELPA_LINK_LIBRARIES}")
if(CP2K_ELPA_INCLUDE_DIRS)
set_target_properties(
CP2K::ELPA::elpa
cp2k::ELPA::elpa
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_ELPA_INCLUDE_DIRS};${CP2K_ELPA_INCLUDE_DIRS}/modules")
endif()

14
cmake/FindFftw.cmake
View file

@ -60,30 +60,30 @@ foreach(lib_name "fftw3" "fftw3l" "fftw3q" "fftw3f")
string(TOUPPER "${lib_name}" __lib_name_up)
if(CP2K_${__lib_name_up}_FOUND)
if(NOT TARGET CP2K::FFTW3::${lib_name})
add_library(CP2K::FFTW3::${lib_name} INTERFACE IMPORTED)
if(NOT TARGET cp2k::FFTW3::${lib_name})
add_library(cp2k::FFTW3::${lib_name} INTERFACE IMPORTED)
endif()
# we do not recheck if the libraries are found when pkg_config is
# successful.
set_target_properties(
CP2K::FFTW3::${lib_name}
cp2k::FFTW3::${lib_name}
PROPERTIES INTERFACE_LINK_LIBRARIES
"${CP2K_${__lib_name_up}_LINK_LIBRARIES}")
if(CP2K_FFTW3_INCLUDE_DIRS)
set_target_properties(
CP2K::FFTW3::${lib_name} PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
cp2k::FFTW3::${lib_name} PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_FFTW3_INCLUDE_DIRS}")
endif()
foreach(sub_type "threads" "mpi" "omp")
string(TOUPPER "${lib_name}_${sub_type}" __libs)
if(CP2K_${__libs}_FOUND)
if(NOT TARGET CP2K::FFTW3::${lib_name}_${sub_type})
add_library(CP2K::FFTW3::${lib_name}_${sub_type} INTERFACE IMPORTED)
if(NOT TARGET cp2k::FFTW3::${lib_name}_${sub_type})
add_library(cp2k::FFTW3::${lib_name}_${sub_type} INTERFACE IMPORTED)
endif()
set_target_properties(
CP2K::FFTW3::${lib_name}_${sub_type}
cp2k::FFTW3::${lib_name}_${sub_type}
PROPERTIES INTERFACE_LINK_LIBRARIES
"${CP2K_${__libs}_LINK_LIBRARIES}")
endif()

12
cmake/FindFlexiBLAS.cmake
View file

@ -40,17 +40,17 @@ if(NOT CP2K_FLEXIBLAS_FOUND)
endif()
if(CP2K_FLEXIBLAS_FOUND)
if(NOT TARGET CP2K::BLAS::FlexiBLAS::flexiblas)
add_library(CP2K::BLAS::FlexiBLAS::flexiblas INTERFACE IMPORTED)
add_library(CP2K::BLAS::FlexiBLAS::blas ALIAS
CP2K::BLAS::FlexiBLAS::flexiblas)
if(NOT TARGET cp2k::BLAS::FlexiBLAS::flexiblas)
add_library(cp2k::BLAS::FlexiBLAS::flexiblas INTERFACE IMPORTED)
add_library(cp2k::BLAS::FlexiBLAS::blas ALIAS
cp2k::BLAS::FlexiBLAS::flexiblas)
endif()
set_target_properties(
CP2K::BLAS::FlexiBLAS::flexiblas
cp2k::BLAS::FlexiBLAS::flexiblas
PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_FLEXIBLAS_LINK_LIBRARIES}")
if(CP2K_FLEXIBLAS_INCLUDE_DIRS)
set_target_properties(
CP2K::BLAS::FlexiBLAS::flexiblas
cp2k::BLAS::FlexiBLAS::flexiblas
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_FLEXIBLAS_INCLUDE_DIRS}")
endif()
set(CP2K_BLAS_VENDOR "FlexiBLAS")

8
cmake/FindGenericBLAS.cmake
View file

@ -44,13 +44,13 @@ endif()
# add target to link against
if(GenericBLAS_FOUND)
if(NOT TARGET CP2K::BLAS::GenericBLAS::blas)
add_library(CP2K::BLAS::GenericBLAS::blas INTERFACE IMPORTED)
if(NOT TARGET cp2k::BLAS::GenericBLAS::blas)
add_library(cp2k::BLAS::GenericBLAS::blas INTERFACE IMPORTED)
endif()
set_property(TARGET CP2K::BLAS::GenericBLAS::blas
set_property(TARGET cp2k::BLAS::GenericBLAS::blas
PROPERTY INTERFACE_LINK_LIBRARIES ${GenericBLAS_LIBRARIES})
set_property(
TARGET CP2K::BLAS::GenericBLAS::blas PROPERTY INTERFACE_INCLUDE_DIRECTORIES
TARGET cp2k::BLAS::GenericBLAS::blas PROPERTY INTERFACE_INCLUDE_DIRECTORIES
${GenericBLAS_INCLUDE_DIRS})
endif()

14
cmake/FindLapack.cmake
View file

@ -25,9 +25,9 @@ if(CP2K_BLAS_FOUND)
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
get_target_property(CP2K_LAPACK_INCLUDE_DIRS cp2k::BLAS::blas
INTERFACE_INCLUDE_DIRECTORIES)
get_target_property(CP2K_LAPACK_LINK_LIBRARIES CP2K::BLAS::blas
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
@ -51,15 +51,15 @@ endif()
find_package_handle_standard_args(Lapack
REQUIRED_VARS CP2K_LAPACK_LINK_LIBRARIES)
if(NOT TARGET CP2K::LAPACK::lapack)
add_library(CP2K::LAPACK::lapack INTERFACE IMPORTED)
add_library(CP2K::LAPACK::LAPACK ALIAS CP2K::LAPACK::lapack)
if(NOT TARGET cp2k::LAPACK::lapack)
add_library(cp2k::LAPACK::lapack INTERFACE IMPORTED)
add_library(cp2k::LAPACK::LAPACK ALIAS cp2k::LAPACK::lapack)
endif()
set_property(TARGET CP2K::LAPACK::lapack PROPERTY INTERFACE_LINK_LIBRARIES
set_property(TARGET cp2k::LAPACK::lapack PROPERTY INTERFACE_LINK_LIBRARIES
${CP2K_LAPACK_LINK_LIBRARIES})
if(CP2K_LAPACK_INCLUDE_DIRS)
set_property(
TARGET CP2K::LAPACK::lapack PROPERTY INTERFACE_INCLUDE_DIRECTORIES
TARGET cp2k::LAPACK::lapack PROPERTY INTERFACE_INCLUDE_DIRECTORIES
${CP2K_LAPACK_INCLUDE_DIRS})
endif()

8
cmake/FindLibSPG.cmake
View file

@ -36,14 +36,14 @@ else()
CP2K_LIBSPG_LINK_LIBRARIES)
endif()
if(CP2K_LIBSPG_FOUND AND NOT TARGET CP2K::LIBSPG::libspg)
add_library(CP2K::LIBSPG::libspg INTERFACE IMPORTED)
if(CP2K_LIBSPG_FOUND AND NOT TARGET cp2k::LIBSPG::libspg)
add_library(cp2k::LIBSPG::libspg INTERFACE IMPORTED)
set_target_properties(
CP2K::LIBSPG::libspg PROPERTIES INTERFACE_LINK_LIBRARIES
cp2k::LIBSPG::libspg PROPERTIES INTERFACE_LINK_LIBRARIES
"${CP2K_LIBSPG_LINK_LIBRARIES}")
if(CP2K_LIBSPG_INCLUDE_DIRS)
set_target_properties(
CP2K::LIBSPG::libspg PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
cp2k::LIBSPG::libspg PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_LIBSPG_INCLUDE_DIRS}")
endif()
endif()

6
cmake/FindLibVDWXC.cmake
View file

@ -36,10 +36,10 @@ check_symbol_exists(vdwxc_init_mpi "${CP2K_LIBVDWXC_INCLUDE_DIRS}/vdwxc_mpi.h"
find_package_handle_standard_args(
LibVDWXC DEFAULT_MSG CP2K_LIBVDWXC_LINK_LIBRARIES CP2K_LIBVDWXC_INCLUDE_DIRS)
if(LibVDWXC_FOUND AND NOT TARGET CP2K::libvdwxc::libvdwxc)
add_library(CP2K::libvdwxc::libvdwxc INTERFACE IMPORTED)
if(LibVDWXC_FOUND AND NOT TARGET cp2k::libvdwxc::libvdwxc)
add_library(cp2k::libvdwxc::libvdwxc INTERFACE IMPORTED)
set_target_properties(
CP2K::libvdwxc::libvdwxc
cp2k::libvdwxc::libvdwxc
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_LIBVDWXC_INCLUDE_DIRS}"
INTERFACE_LINK_LIBRARIES "${CP2K_LIBVDWXC_LINK_LIBRARIES}")
endif()

8
cmake/FindLibVORI.cmake
View file

@ -24,14 +24,14 @@ else()
CP2K_LIBVORI_LINK_LIBRARIES)
endif()
if(NOT TARGET CP2K::VORI::vori)
add_library(CP2K::VORI::vori INTERFACE IMPORTED)
if(NOT TARGET cp2k::VORI::vori)
add_library(cp2k::VORI::vori INTERFACE IMPORTED)
set_target_properties(
CP2K::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES
cp2k::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES
"${CP2K_LIBVORI_LINK_LIBRARIES}")
if(CP2K_LIBVORI_INCLUDE_DIRS)
set_target_properties(
CP2K::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
cp2k::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_LIBVORI_INCLUDE_DIRS}")
endif()
endif()

8
cmake/FindLibXC.cmake
View file

@ -46,16 +46,16 @@ else()
CP2K_LIBXC_LINK_LIBRARIES)
endif()
if(CP2K_LIBXC_FOUND)
if(NOT TARGET CP2K::Libxc::xc)
add_library(CP2K::Libxc::xc INTERFACE IMPORTED)
if(NOT TARGET cp2k::Libxc::xc)
add_library(cp2k::Libxc::xc INTERFACE IMPORTED)
endif()
if(CP2K_LIBXC_INCLUDE_DIRS)
set_target_properties(
CP2K::Libxc::xc PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
cp2k::Libxc::xc PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_LIBXC_INCLUDE_DIRS}")
endif()
target_link_libraries(CP2K::Libxc::xc INTERFACE ${CP2K_LIBXC_LINK_LIBRARIES})
target_link_libraries(cp2k::Libxc::xc INTERFACE ${CP2K_LIBXC_LINK_LIBRARIES})
endif()
mark_as_advanced(CP2K_LIBXC_FOUND CP2K_LIBXC_LINK_LIBRARIES

10
cmake/FindLibXSMM.cmake
View file

@ -57,20 +57,20 @@ else()
CP2K_LIBXSMM_LINK_LIBRARIES)
endif()
if(NOT TARGET CP2K::LibXSMM::libxsmm)
if(NOT TARGET cp2k::LibXSMM::libxsmm)
foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas)
string(TOUPPER "CP2K_${__lib}" __lib_search_up)
if(${__lib_search_up}_FOUND AND NOT TARGET CP2K::LibXSMM::${__lib})
add_library(CP2K::LibXSMM::${__lib} INTERFACE IMPORTED)
if(${__lib_search_up}_FOUND AND NOT TARGET cp2k::LibXSMM::${__lib})
add_library(cp2k::LibXSMM::${__lib} INTERFACE IMPORTED)
endif()
set_target_properties(
CP2K::LibXSMM::${__lib} PROPERTIES INTERFACE_LINK_LIBRARIES
cp2k::LibXSMM::${__lib} PROPERTIES INTERFACE_LINK_LIBRARIES
"${${__lib_search_up}_LINK_LIBRARIES}")
if(CP2K_LIBXSMM_INCLUDE_DIRS)
set_target_properties(
CP2K::LibXSMM::${__lib}
cp2k::LibXSMM::${__lib}
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_LIBXSMM_INCLUDE_DIRS};${CP2K_LIBXSMM_PREFIX}/include"
)

8
cmake/FindLibint2.cmake
View file

@ -42,18 +42,18 @@ find_package_handle_standard_args(
CP2K_LIBINT2_LINK_LIBRARIES)
if(CP2K_LIBINT2_FOUND)
if(NOT TARGET CP2K::Libint2::int2)
add_library(CP2K::Libint2::int2 INTERFACE IMPORTED)
if(NOT TARGET cp2k::Libint2::int2)
add_library(cp2k::Libint2::int2 INTERFACE IMPORTED)
endif()
if(CP2K_LIBINT2_INCLUDE_DIRS)
set_target_properties(
CP2K::Libint2::int2 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
cp2k::Libint2::int2 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_LIBINT2_INCLUDE_DIRS}")
endif()
set_target_properties(
CP2K::Libint2::int2 PROPERTIES INTERFACE_LINK_LIBRARIES
cp2k::Libint2::int2 PROPERTIES INTERFACE_LINK_LIBRARIES
${CP2K_LIBINT2_LINK_LIBRARIES})
endif()

44
cmake/FindMKL.cmake
View file

@ -291,7 +291,7 @@ foreach(_libtype "ST" "DYN")
string(TOLOWER "${_iface}_${_bits}_${_threading}_${_libtype}"
_tgt_config)
set(_mkl_tgt CP2K::BLAS::MKL::${_tgt_config})
set(_mkl_tgt cp2k::BLAS::MKL::${_tgt_config})
if(MKL_FOUND
AND _mkl_interface_lib
@ -321,12 +321,12 @@ foreach(_libtype "ST" "DYN")
TOLOWER "${_mpi_impl}_${_iface}_${_bits}_${_threading}_${_libtype}"
_tgt_config)
set(_scalapack_tgt CP2K::BLAS::MKL::scalapack_${_tgt_config})
set(_scalapack_tgt cp2k::BLAS::MKL::scalapack_${_tgt_config})
if(_mkl_blacs_lib
AND TARGET ${_mkl_tgt}
AND TARGET MPI::MPI_CXX
AND NOT TARGET CP2K::BLAS::MKL::blacs_${_tgt_config})
AND NOT TARGET cp2k::BLAS::MKL::blacs_${_tgt_config})
set(_blacs_libs
"${_mkl_linker_pre_flags_${_libtype}}"
"${_mkl_interface_lib}"
@ -337,22 +337,22 @@ foreach(_libtype "ST" "DYN")
"MPI::MPI_CXX"
"${_mkl_dep_${_threading}}"
"Threads::Threads")
add_library(CP2K::BLAS::MKL::blacs_${_tgt_config} INTERFACE
add_library(cp2k::BLAS::MKL::blacs_${_tgt_config} INTERFACE
IMPORTED)
set_target_properties(
CP2K::BLAS::MKL::blacs_${_tgt_config}
cp2k::BLAS::MKL::blacs_${_tgt_config}
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_MKL_INCLUDE_DIRS}" INTERFACE_LINK_LIBRARIES
"${_mkl_blacs_lib}")
endif()
if(_mkl_scalapack_lib AND NOT TARGET
CP2K::BLAS::MKL::scalapack_${_tgt_config})
cp2k::BLAS::MKL::scalapack_${_tgt_config})
set(_scalapack_libs "${_mkl_scalapack_lib}" "${_blacs_tgt}")
add_library(CP2K::BLAS::MKL::scalapack_${_tgt_config} INTERFACE
add_library(cp2k::BLAS::MKL::scalapack_${_tgt_config} INTERFACE
IMPORTED)
set_target_properties(
CP2K::BLAS::MKL::scalapack_${_tgt_config}
cp2k::BLAS::MKL::scalapack_${_tgt_config}
PROPERTIES INTERFACE_LINK_LIBRARIES "${_scalapack_libs}")
endif()
endforeach()
@ -399,20 +399,20 @@ if(MKL_FOUND)
get_target_property(
MKL_BLAS_INCLUDE_DIRS
CP2K::BLAS::MKL::${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
cp2k::BLAS::MKL::${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
INTERFACE_INCLUDE_DIRECTORIES)
get_target_property(
MKL_BLAS_LIBRARIES
CP2K::BLAS::MKL::${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
cp2k::BLAS::MKL::${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
INTERFACE_LINK_LIBRARIES)
if(NOT TARGET CP2K::BLAS::MKL::blas)
add_library(CP2K::BLAS::MKL::MKL INTERFACE IMPORTED)
add_library(CP2K::BLAS::MKL::blas ALIAS CP2K::BLAS::MKL::MKL)
if(NOT TARGET cp2k::BLAS::MKL::blas)
add_library(cp2k::BLAS::MKL::MKL INTERFACE IMPORTED)
add_library(cp2k::BLAS::MKL::blas ALIAS cp2k::BLAS::MKL::MKL)
# create a empty lapack
add_library(CP2K::BLAS::MKL::lapack INTERFACE IMPORTED)
add_library(cp2k::BLAS::MKL::lapack INTERFACE IMPORTED)
endif()
set_target_properties(
CP2K::BLAS::MKL::MKL
cp2k::BLAS::MKL::MKL
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_MKL_INCLUDE_DIRS}"
INTERFACE_LINK_LIBRARIES "${MKL_BLAS_LIBRARIES}")
@ -424,24 +424,24 @@ if(MKL_FOUND)
get_target_property(
__mkl_scalapack_inc
CP2K::BLAS::MKL::scalapack_${__mkl_mpi_ver_}_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
cp2k::BLAS::MKL::scalapack_${__mkl_mpi_ver_}_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
INTERFACE_INCLUDE_DIRECTORIES)
get_target_property(
__mkl_scalapack_lib
CP2K::BLAS::MKL::scalapack_${__mkl_mpi_ver_}_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
cp2k::BLAS::MKL::scalapack_${__mkl_mpi_ver_}_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
INTERFACE_LINK_LIBRARIES)
get_target_property(
__mkl_blacs_inc
CP2K::BLAS::MKL::blacs_${__mkl_mpi_ver_}_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
cp2k::BLAS::MKL::blacs_${__mkl_mpi_ver_}_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
INTERFACE_INCLUDE_DIRECTORIES)
get_target_property(
__mkl_blacs_lib
CP2K::BLAS::MKL::blacs_${__mkl_mpi_ver_}_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
cp2k::BLAS::MKL::blacs_${__mkl_mpi_ver_}_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE}_${BLAS_mkl_thread__}_dyn
INTERFACE_LINK_LIBRARIES)
if(NOT TARGET CP2K::BLAS::MKL::scalapack_link)
add_library(CP2K::BLAS::MKL::scalapack_link INTERFACE IMPORTED)
if(NOT TARGET cp2k::BLAS::MKL::scalapack_link)
add_library(cp2k::BLAS::MKL::scalapack_link INTERFACE IMPORTED)
set_target_properties(
CP2K::BLAS::MKL::scalapack_link
cp2k::BLAS::MKL::scalapack_link
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${__mkl_scalapack_inc}"
INTERFACE_LINK_LIBRARIES
"${__mkl_scalapack_lib};${__mkl_blacs_lib}")

6
cmake/FindMetis.cmake
View file

@ -22,10 +22,10 @@ cp2k_include_dirs(FFTW3 "metis.h")
find_package_handle_standard_args(Metis DEFAULT_MSG CP2K_METIS_LINK_LIBRARIES
CP2K_METIS_INCLUDE_DIRS CP2K_METIS_FOUND)
if(CP2K_METIS_FOUND AND NOT TARGET CP2K::metis::metis)
add_library(CP2K::metis::metis INTERFACE IMPORTED)
if(CP2K_METIS_FOUND AND NOT TARGET cp2k::metis::metis)
add_library(cp2k::metis::metis INTERFACE IMPORTED)
set_target_properties(
CP2K::metis::metis
cp2k::metis::metis
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_METIS_INCLUDE_DIRS}"
INTERFACE_LINK_LIBRARIES "${CP2K_METIS_LINK_LIBRARIES}")
endif()

10
cmake/FindNVHPCBlas.cmake
View file

@ -65,10 +65,10 @@ find_package_handle_standard_args(
set(CP2K_BLAS_VENDOR "NVHPCBlas")
set(CP2K_NVHPCBLAS_FOUND "ON")
if(NOT TARGET CP2K::BLAS::NVHPCBlas::nvhpcblas)
add_library(CP2K::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED)
add_library(CP2K::BLAS::NVHPCBlas::blas ALIAS
CP2K::BLAS::NVHPCBlas::nvhpcblas)
if(NOT TARGET cp2k::BLAS::NVHPCBlas::nvhpcblas)
add_library(cp2k::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED)
add_library(cp2k::BLAS::NVHPCBlas::blas ALIAS
cp2k::BLAS::NVHPCBlas::nvhpcblas)
endif()
if(CP2K_BLAS_INTERFACE MATCHES "64bits")
@ -82,7 +82,7 @@ else()
endif()
set_target_properties(
CP2K::BLAS::NVHPCBlas::nvhpcblas
cp2k::BLAS::NVHPCBlas::nvhpcblas
PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}"
INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS}")

12
cmake/FindOpenBLAS.cmake
View file

@ -46,19 +46,19 @@ endif()
# add target to link against
if(CP2K_OPENBLAS_FOUND)
if(NOT TARGET CP2K::BLAS::OpenBLAS::openblas)
add_library(CP2K::BLAS::OpenBLAS::openblas INTERFACE IMPORTED)
if(NOT TARGET cp2k::BLAS::OpenBLAS::openblas)
add_library(cp2k::BLAS::OpenBLAS::openblas INTERFACE IMPORTED)
endif()
set_property(
TARGET CP2K::BLAS::OpenBLAS::openblas
TARGET cp2k::BLAS::OpenBLAS::openblas
PROPERTY INTERFACE_LINK_LIBRARIES ${CP2K_OPENBLAS_LINK_LIBRARIES})
if(CP2K_OPENBLAS_INCLUDE_DIRS)
set_property(
TARGET CP2K::BLAS::OpenBLAS::openblas
TARGET cp2k::BLAS::OpenBLAS::openblas
PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${CP2K_OPENBLAS_INCLUDE_DIRS})
endif()
if(NOT TARGET CP2K::BLAS::OpenBLAS::blas)
add_library(CP2K::BLAS::OpenBLAS::blas ALIAS CP2K::BLAS::OpenBLAS::openblas)
if(NOT TARGET cp2k::BLAS::OpenBLAS::blas)
add_library(cp2k::BLAS::OpenBLAS::blas ALIAS cp2k::BLAS::OpenBLAS::openblas)
endif()
set(CP2K_BLAS_VENDOR "OpenBLAS")
endif()

8
cmake/FindPEXSI.cmake
View file

@ -32,12 +32,12 @@ endif()
find_package_handle_standard_args(PEXSI DEFAULT_MSG CP2K_PEXSI_INCLUDE_DIRS
CP2K_PEXSI_LINK_LIBRARIES)
if(CP2K_PEXSI_FOUND AND NOT TARGET CP2K::PEXSI::pexsi)
add_library(CP2K::PEXSI::pexsi INTERFACE IMPORTED)
set_target_properties(CP2K::PEXSI PROPERTIES INTERFACE_LINK_LIBRARIES
if(CP2K_PEXSI_FOUND AND NOT TARGET cp2k::PEXSI::pexsi)
add_library(cp2k::PEXSI::pexsi INTERFACE IMPORTED)
set_target_properties(cp2k::PEXSI PROPERTIES INTERFACE_LINK_LIBRARIES
"${CP2K_PEXSI_LINK_LIBRARIES}")
if(DEFINED CP2K_PEXSI_INCLUDE_DIRS)
set_target_properties(CP2K::PEXSI PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
set_target_properties(cp2k::PEXSI PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_PEXSI_INCLUDE_DIRS}")
endif()
endif()

6
cmake/FindPlumed.cmake
View file

@ -35,11 +35,11 @@ else()
endif()
if(CP2K_PLUMED_FOUND)
if(NOT TARGET CP2K::plumed::plumed)
add_library(CP2K::plumed::plumed INTERFACE IMPORTED)
if(NOT TARGET cp2k::plumed::plumed)
add_library(cp2k::plumed::plumed INTERFACE IMPORTED)
endif()
set_target_properties(
CP2K::plumed::plumed
cp2k::plumed::plumed
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_PLUMED_INCLUDE_DIRS}"
INTERFACE_LINK_LIBRARIES "${CP2K_PLUMED_LINK_LIBRARIES}")
endif()

6
cmake/FindPtscotch.cmake
View file

@ -51,10 +51,10 @@ find_package_handle_standard_args(
CP2K_SCOTCHERR_LINK_LIBRARIES
CP2K_PTESMUMPS_LINK_LIBRARIES)
if(CP2K_PTSCOTCH_FOUND AND NOT TARGET CP2K::ptscotch::ptscotch)
add_library(CP2K::ptscotch::ptscotch INTERFACE IMPORTED)
if(CP2K_PTSCOTCH_FOUND AND NOT TARGET cp2k::ptscotch::ptscotch)
add_library(cp2k::ptscotch::ptscotch INTERFACE IMPORTED)
set_target_properties(
CP2K::ptscotch::ptscotch
cp2k::ptscotch::ptscotch
PROPERTIES
INTERFACE_INCLUDE_DIRECTORIES "${PTSCOTCH_INCLUDE_DIRS}"
INTERFACE_LINK_LIBRARIES

6
cmake/FindQuip.cmake
View file

@ -22,10 +22,10 @@ endif()
find_package_handle_standard_args(Quip DEFAULT_MSG CP2K_LIBQUIP_INCLUDE_DIRS
CP2K_QUIP_LINK_LIBRARIES)
if(CP2K_LIBQUIP_FOUND AND NOT TARGET CP2K::quip::quip)
add_library(CP2K::quip::quip INTERFACE IMPORTED)
if(CP2K_LIBQUIP_FOUND AND NOT TARGET cp2k::quip::quip)
add_library(cp2k::quip::quip INTERFACE IMPORTED)
set_target_properties(
CP2K::quip::quip
cp2k::quip::quip
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_LIBQUIP_INCLUDE_DIRS}"
INTERFACE_LINK_LIBRARIES "${CP2K_LIBQUIP_LINK_LIBRARIES}")
endif()

18
cmake/FindSCALAPACK.cmake
View file

@ -18,7 +18,7 @@ cp2k_set_default_paths(SCALAPACK "SCALAPACK")
# distro if found
if(CP2K_SCALAPACK_VENDOR STREQUAL "GENERIC")
if(TARGET CP2K::BLAS::MKL::scalapack_link)
if(TARGET cp2k::BLAS::MKL::scalapack_link)
message("-----------------------------------------------------------------")
message("- FindScalapack warning -")
message("-----------------------------------------------------------------")
@ -29,7 +29,7 @@ if(CP2K_SCALAPACK_VENDOR STREQUAL "GENERIC")
)
endif()
if(TARGET CP2K::BLAS::SCI::scalapack_link)
if(TARGET cp2k::BLAS::SCI::scalapack_link)
message("-----------------------------------------------------------------")
message("- FindScalapack warning -")
message("-----------------------------------------------------------------")
@ -56,15 +56,15 @@ if(CP2K_SCALAPACK_VENDOR STREQUAL "GENERIC")
if(NOT CP2K_SCALAPACK_FOUND)
cp2k_find_libraries(SCALAPACK "scalapack")
endif()
elseif(TARGET CP2K::BLAS::MKL::scalapack_link)
elseif(TARGET cp2k::BLAS::MKL::scalapack_link)
# we have mkl check for the different mkl target
get_target_property(CP2K_SCALAPACK_LINK_LIBRARIES
CP2K::BLAS::MKL::scalapack_link INTERFACE_LINK_LIBRARIES)
cp2k::BLAS::MKL::scalapack_link INTERFACE_LINK_LIBRARIES)
set(CP2K_SCALAPACK_FOUND yes)
elseif(TARGET CP2K::BLAS::SCI::scalapack_link)
elseif(TARGET cp2k::BLAS::SCI::scalapack_link)
# we have mkl check for the different mkl target
get_target_property(CP2K_SCALAPACK_LINK_LIBRARIES
CP2K::BLAS::SCI::scalapack_link INTERFACE_LINK_LIBRARIES)
cp2k::BLAS::SCI::scalapack_link INTERFACE_LINK_LIBRARIES)
set(CP2K_SCALAPACK_FOUND yes)
endif()
@ -76,12 +76,12 @@ find_package_handle_standard_args(SCALAPACK
# add target to link against
if(CP2K_SCALAPACK_FOUND)
if(NOT TARGET CP2K::SCALAPACK::scalapack)
add_library(CP2K::SCALAPACK::scalapack INTERFACE IMPORTED)
if(NOT TARGET cp2k::SCALAPACK::scalapack)
add_library(cp2k::SCALAPACK::scalapack INTERFACE IMPORTED)
endif()
set_property(
TARGET CP2K::SCALAPACK::scalapack PROPERTY INTERFACE_LINK_LIBRARIES
TARGET cp2k::SCALAPACK::scalapack PROPERTY INTERFACE_LINK_LIBRARIES
${CP2K_SCALAPACK_LINK_LIBRARIES})
endif()
mark_as_advanced(CP2K_SCALAPACK_FOUND CP2K_SCALAPACK_LINK_LIBRARIES)

52
cmake/FindSCI.cmake
View file

@ -43,58 +43,58 @@ find_package_handle_standard_args(SCI REQUIRED_VARS CP2K_LIBSCI_INCLUDE_DIRS
# add target to link against
if(CP2K_LIBSCI_FOUND)
if(NOT TARGET CP2K::BLAS::SCI::sci)
add_library(CP2K::BLAS::SCI::sci INTERFACE IMPORTED)
add_library(CP2K::BLAS::SCI::sci_mpi INTERFACE IMPORTED)
add_library(CP2K::BLAS::SCI::sci_mp INTERFACE IMPORTED)
add_library(CP2K::BLAS::SCI::sci_mpi_mp INTERFACE IMPORTED)
add_library(CP2K::BLAS::SCI::scalapack_link INTERFACE IMPORTED)
add_library(CP2K::BLAS::SCI::blas INTERFACE IMPORTED)
if(NOT TARGET cp2k::BLAS::SCI::sci)
add_library(cp2k::BLAS::SCI::sci INTERFACE IMPORTED)
add_library(cp2k::BLAS::SCI::sci_mpi INTERFACE IMPORTED)
add_library(cp2k::BLAS::SCI::sci_mp INTERFACE IMPORTED)
add_library(cp2k::BLAS::SCI::sci_mpi_mp INTERFACE IMPORTED)
add_library(cp2k::BLAS::SCI::scalapack_link INTERFACE IMPORTED)
add_library(cp2k::BLAS::SCI::blas INTERFACE IMPORTED)
if(CP2K_LIBSCI_INCLUDE_DIRS)
set_property(
TARGET CP2K::BLAS::SCI::sci PROPERTY INTERFACE_INCLUDE_DIRECTORIES
TARGET cp2k::BLAS::SCI::sci PROPERTY INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_LIBSCI_INCLUDE_DIRS}")
set_property(
TARGET CP2K::BLAS::SCI::sci_mp PROPERTY INTERFACE_INCLUDE_DIRECTORIES
TARGET cp2k::BLAS::SCI::sci_mp PROPERTY INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_LIBSCI_INCLUDE_DIRS}")
set_property(
TARGET CP2K::BLAS::SCI::sci_mpi PROPERTY INTERFACE_INCLUDE_DIRECTORIES
TARGET cp2k::BLAS::SCI::sci_mpi PROPERTY INTERFACE_INCLUDE_DIRECTORIES
"${CP2K_LIBSCI_INCLUDE_DIRS}")
set_property(
TARGET CP2K::BLAS::SCI::sci_mpi_mp
TARGET cp2k::BLAS::SCI::sci_mpi_mp
PROPERTY INTERFACE_INCLUDE_DIRECTORIES "${CP2K_LIBSCI_INCLUDE_DIRS}")
endif()
set_property(
TARGET CP2K::BLAS::SCI::sci PROPERTY INTERFACE_LINK_LIBRARIES
TARGET cp2k::BLAS::SCI::sci PROPERTY INTERFACE_LINK_LIBRARIES
${CP2K_LIBSCI_LINK_LIBRARIES})
set_property(
TARGET CP2K::BLAS::SCI::sci_mp PROPERTY INTERFACE_LINK_LIBRARIES
TARGET cp2k::BLAS::SCI::sci_mp PROPERTY INTERFACE_LINK_LIBRARIES
${CP2K_LIBSCI_MP_LINK_LIBRARIES})
set_property(
TARGET CP2K::BLAS::SCI::sci_mpi
TARGET cp2k::BLAS::SCI::sci_mpi
PROPERTY INTERFACE_LINK_LIBRARIES ${CP2K_LIBSCI_MPI_LINK_LIBRARIES}
CP2K::BLAS::SCI::sci)
cp2k::BLAS::SCI::sci)
set_property(
TARGET CP2K::BLAS::SCI::sci_mpi_mp
TARGET cp2k::BLAS::SCI::sci_mpi_mp
PROPERTY INTERFACE_LINK_LIBRARIES ${CP2K_LIBSCI_MPI_MP_LINK_LIBRARIES}
CP2K::BLAS::SCI::sci_mp)
cp2k::BLAS::SCI::sci_mp)
set_property(
TARGET CP2K::BLAS::SCI::scalapack_link
TARGET cp2k::BLAS::SCI::scalapack_link
PROPERTY INTERFACE_INCLUDE_DIRECTORIES "${CP2K_LIBSCI_INCLUDE_DIRS}")
endif()
if(CP2K_BLAS_THREADING MATCHES "sequential")
set_property(TARGET CP2K::BLAS::SCI::blas PROPERTY INTERFACE_LINK_LIBRARIES
CP2K::BLAS::SCI::sci)
set_property(TARGET CP2K::BLAS::SCI::scalapack_link
PROPERTY INTERFACE_LINK_LIBRARIES CP2K::BLAS::SCI::sci_mpi)
set_property(TARGET cp2k::BLAS::SCI::blas PROPERTY INTERFACE_LINK_LIBRARIES
cp2k::BLAS::SCI::sci)
set_property(TARGET cp2k::BLAS::SCI::scalapack_link
PROPERTY INTERFACE_LINK_LIBRARIES cp2k::BLAS::SCI::sci_mpi)
else()
set_property(TARGET CP2K::BLAS::SCI::blas PROPERTY INTERFACE_LINK_LIBRARIES
CP2K::BLAS::SCI::sci_mp)
set_property(TARGET CP2K::BLAS::SCI::scalapack_link
PROPERTY INTERFACE_LINK_LIBRARIES CP2K::BLAS::SCI::sci_mpi_mp)
set_property(TARGET cp2k::BLAS::SCI::blas PROPERTY INTERFACE_LINK_LIBRARIES
cp2k::BLAS::SCI::sci_mp)
set_property(TARGET cp2k::BLAS::SCI::scalapack_link
PROPERTY INTERFACE_LINK_LIBRARIES cp2k::BLAS::SCI::sci_mpi_mp)
endif()
set(CP2K_BLAS_VENDOR "SCI")

6
cmake/FindSuperLU.cmake
View file

@ -28,11 +28,11 @@ endif()
find_package_handle_standard_args(SuperLU DEFAULT_MSG CP2K_SUPERLU_INCLUDE_DIRS
CP2K_SUPERLU_LINK_LIBRARIES)
if(CP2K_SUPERLU_FOUND AND NOT TARGET CP2K::superlu::superlu)
add_library(CP2K::superlu::superlu INTERFACE IMPORTED)
if(CP2K_SUPERLU_FOUND AND NOT TARGET cp2k::superlu::superlu)
add_library(cp2k::superlu::superlu INTERFACE IMPORTED)
endif()
set_target_properties(
CP2K::superlu::superlu
cp2k::superlu::superlu
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_SUPERLU_INCLUDE_DIRS}"
INTERFACE_LINK_LIBRARIES "${CP2K_SUPERLU_LINK_LIBRARIES}")
mark_as_advanced(CP2K_SUPERLU_LINK_LIBRARIES CP2K_SUPERLU_INCLUDE_DIRS

3
cmake/cp2kConfig.cmake.in
View file

@ -26,6 +26,8 @@ if (@CP2K_SCALAPACK_VENDOR@ MATCHES "CUSTOM")
set(CP2K_SCALAPACK_LINK_LIBRARIES @CP2K_SCALAPACK_LINK_LIBRARIES@)
endif()
set(cp2k_VERSION @cp2k_VERSION@)
find_package(Lapack REQUIRED)
find_package(DBCSR 2.4 REQUIRED)
@ -112,5 +114,4 @@ if(@CP2K_USE_LIBTORCH@)
find_package(Torch REQUIRED)
endif()
# Include SIRIUS target
include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake")

145
cmake/cp2k_utils.cmake
View file

@ -118,3 +118,148 @@ function(cp2k_compare_src_with_list _list_files _extension)
set(list_size_ 0)
set(found_list_size_ 0)
endfunction()
macro(cp2k_FindPackage name)
#[===[.md
# cp2k_FindPackage
A compatibility macro that links `find_package(CONFIG)` packages with `pkg-config`. This should only
be called within the `Find<PackageName>.cmake` file.
Note: Version range syntax is not supported for pkg-config searching. Only the lower bound will be respected.
Taken from Octopus repository.
]===]
set(ARGS_Options "")
set(ARGS_OneValue "")
set(ARGS_MultiValue "NAMES;PKG_MODULE_NAMES;PKG_MODULE_SPECS")
cmake_parse_arguments(ARGS "${ARGS_Options}" "${ARGS_OneValue}"
"${ARGS_MultiValue}" ${ARGN})
# First try to find native <PackageName>Config.cmake Build the arguments
# COMPONENTS
set(_comp_args)
set(_opt_comp_args)
if(DEFINED ${name}_FIND_COMPONENTS)
list(APPEND _comp_args COMPONENTS)
foreach(_comp IN LISTS ${name}_FIND_COMPONENTS)
if(${name}_FIND_REQUIRED_${_comp})
list(APPEND _comp_args ${_comp})
else()
if(NOT DEFINED _opt_comp_args)
list(APPEND _opt_comp_args OPTIONAL_COMPONENTS)
endif()
list(APPEND _opt_comp_args ${_comp})
endif()
endforeach()
endif()
# Version Try range format first, otherwise use the default
set(_version_args ${${name}_FIND_VERSION_RANGE})
if(NOT DEFINED _version_args)
set(_version_args ${${name}_FIND_VERSION})
endif()
if(${name}_FIND_VERSION_EXACT)
list(APPEND _version_args EXACT)
endif()
# QUIET
set(_quiet_arg)
if(${name}_FIND_QUIETLY)
list(APPEND _quiet_arg QUIET)
endif()
# REQUIRED
set(_required_arg)
if(${name}_FIND_REQUIRED)
list(APPEND _required_arg REQUIRED)
endif()
# REGISTRY_VIEW
set(_registry_view_arg)
if(${name}_FIND_REGISTRY_VIEW)
list(APPEND _registry_view REGISTRY_VIEW ${${name}_FIND_REGISTRY_VIEW})
endif()
# NAMES
set(_names_args)
if(DEFINED ARGS_NAMES)
list(APPEND _names_args NAMES ${ARGS_NAMES})
endif()
# Try <PackageName>Config.cmake
find_package(
${name}
${_version_args}
${_quiet_arg}
CONFIG
${_comp_args}
${_opt_comp_args}
${_registry_view_arg}
${_names_args})
if(NOT ${name}_FOUND)
# Try pkg-config next Construct the moduleSpec to search for
if(NOT DEFINED ARGS_PKG_MODULE_SPECS)
if(NOT DEFINED ARGS_PKG_MODULE_NAMES)
set(ARGS_PKG_MODULE_NAMES ${name})
endif()
if(DEFINED ${name}_FIND_VERSION_RANGE)
# Can only parse the minimum requirement
foreach(_pkg_name IN LISTS ARGS_PKG_MODULE_NAMES)
list(APPEND ARGS_PKG_MODULE_SPECS
"${_pkg_name}>=${${name}_FIND_VERSION_MIN}")
endforeach()
elseif({${name}_FIND_VERSION_EXACT)
# Requesting exact version
foreach(_pkg_name IN LISTS ARGS_PKG_MODULE_NAMES)
list(APPEND ARGS_PKG_MODULE_SPECS
"${_pkg_name}=${${name}_FIND_VERSION}")
endforeach()
elseif(DEFINED ${name}_FIND_VERSION)
# Otherwise treat the request as minimum requirement
foreach(_pkg_name IN LISTS ARGS_PKG_MODULE_NAMES)
list(APPEND ARGS_PKG_MODULE_SPECS
"${_pkg_name}>=${${name}_FIND_VERSION}")
endforeach()
else()
# Fallthrough if no version is required
foreach(_pkg_name IN LISTS ARGS_PKG_MODULE_NAMES)
list(APPEND ARGS_PKG_MODULE_SPECS "${_pkg_name}")
endforeach()
endif()
endif()
# Call pkg-config
if(CMAKE_VERSION VERSION_LESS 3.28)
# https://gitlab.kitware.com/cmake/cmake/-/issues/25228
set(ENV{PKG_CONFIG_ALLOW_SYSTEM_CFLAGS} 1)
endif()
if(CMAKE_VERSION VERSION_LESS 3.22)
# Back-porting
# https://gitlab.kitware.com/cmake/cmake/-/merge_requests/6345
set(ENV{PKG_CONFIG_ALLOW_SYSTEM_CFLAGS} 1)
endif()
pkg_search_module(${name} ${_required_arg} ${_quiet_arg} IMPORTED_TARGET
${ARGS_PKG_MODULE_SPECS})
# Mark the package as found by pkg-config
if(${name}_FOUND)
set(${name}_PKGCONFIG True)
endif()
endif()
# Sanitize local variables in order to not contaminate future calls
set(ARGS_Options)
set(ARGS_OneValue)
set(ARGS_MultiValue)
set(ARGS_UNPARSED_ARGUMENTS)
set(ARGS_NAMES)
set(ARGS_PKG_MODULE_NAMES)
set(ARGS_PKG_MODULE_SPECS)
set(_version_args)
set(_quiet_arg)
set(_comp_args)
set(_opt_comp_args)
set(_registry_view_arg)
set(_names_args)
set(_pkg_name)
endmacro()

7
cmake/fypp-sources.cmake
View file

@ -83,10 +83,11 @@ function(ADD_FYPP_SOURCES OUTVAR)
endforeach()
# build a custom target to fypp seperately (required for example by the doc
# target)
# target) cmake 3.27.5 seems to have issues with these two next commands. I do
# not use the fypp target anyway
add_custom_target("fypp_${OUTVAR}" DEPENDS ${outfiles})
add_dependencies(fypp "fypp_${OUTVAR}")
# add_custom_target("fypp_${OUTVAR}" DEPENDS ${outfiles})
# add_dependencies(fypp "fypp_${OUTVAR}")
# set the output list in the calling scope
set(${OUTVAR}

51
src/CMakeLists.txt
View file

@ -1438,7 +1438,7 @@ if(CP2K_USE_CUDA)
else()
target_link_libraries(
cp2k_cuda_libs
INTERFACE $<$<BOOL:${CP2K_USE_CUSOLVER_MP}>:CP2K::CUSOLVER_MP::cusolvermp>
INTERFACE $<$<BOOL:${CP2K_USE_CUSOLVER_MP}>:cp2k::CUSOLVER_MP::cusolvermp>
CUDA::cufft CUDA::cufftw CUDA::cublas CUDA::cudart
CUDA::cuda_driver)
endif()
@ -1453,10 +1453,10 @@ endif()
add_library(cp2k_linalg_libs INTERFACE)
target_link_libraries(
cp2k_linalg_libs
INTERFACE CP2K::LAPACK::lapack
$<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmf>
$<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmext>
CP2K::BLAS::blas
INTERFACE cp2k::LAPACK::lapack
$<$<BOOL:${CP2K_USE_LIBXSMM}>:cp2k::LibXSMM::libxsmmf>
$<$<BOOL:${CP2K_USE_LIBXSMM}>:cp2k::LibXSMM::libxsmmext>
cp2k::BLAS::blas
$<$<BOOL:${CP2K_USE_CUDA}>:cp2k_cuda_libs>
$<$<BOOL:${CP2K_USE_HIP}>:cp2k_hip_libs>
$<$<BOOL:${CP2K_USE_MPI}>:MPI::MPI_Fortran>
@ -1546,22 +1546,22 @@ target_link_libraries(
cp2k_link_libs
INTERFACE
$<$<BOOL:${CP2K_USE_SIRIUS}>:sirius::sirius>
$<$<BOOL:${CP2K_USE_VORI}>:CP2K::VORI::vori>
$<$<BOOL:${CP2K_USE_PEXSI}>:CP2K::PEXSI::pexsi>
$<$<BOOL:${CP2K_USE_PEXSI}>:CP2K::ptscotch::ptscotch>
$<$<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_VORI}>:cp2k::VORI::vori>
$<$<BOOL:${CP2K_USE_PEXSI}>:cp2k::PEXSI::pexsi>
$<$<BOOL:${CP2K_USE_PEXSI}>:cp2k::ptscotch::ptscotch>
$<$<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_SPLA}>:SPLA::spla>
$<$<BOOL:${CP2K_USE_LIBINT2}>:CP2K::Libint2::int2>
$<$<BOOL:${CP2K_USE_LIBINT2}>:cp2k::Libint2::int2>
$<$<BOOL:${CP2K_USE_TORCH}>:${TORCH_LIBRARIES}>
$<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma_prefixed_pxgemm>
$<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma>
DBCSR::dbcsr
$<$<BOOL:${CP2K_USE_MPI}>:CP2K::SCALAPACK::scalapack>
$<$<BOOL:${CP2K_USE_MPI}>:cp2k::SCALAPACK::scalapack>
cp2k_linalg_libs)
string(TIMESTAMP CP2K_TIMESTAMP "%Y-%m-%d %H:%M:%S")
@ -1620,6 +1620,11 @@ if(CP2K_USE_CUDA OR CP2K_USE_HIP)
$<$<BOOL:${CP2K_DISABLE_DBM_GPU}>:__NO_OFFLOAD_DBM>)
endif()
# add an alias for the FetchContent. Note that FindPackage will automatically
# have this alias available.
add_library(cp2k::cp2k ALIAS cp2k)
# ##############################################################################
# applications
# ##############################################################################
@ -1763,10 +1768,10 @@ install(
RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}"
LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}"
INCLUDES
DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k")
DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}")
install(DIRECTORY "${CMAKE_SOURCE_DIR}/data"
DESTINATION "${CMAKE_INSTALL_FULL_DATAROOTDIR}/cp2k")
DESTINATION "${CMAKE_INSTALL_FULL_DATAROOTDIR}/${PROJECT_NAME}")
# ##############################################################################
# cp2kConfig.cmake, etc...
@ -1790,12 +1795,14 @@ 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"
DIRECTORY "${PROJECT_BINARY_DIR}/src/"
DESTINATION
"${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}"
FILES_MATCHING
PATTERN "*.mod")

62
tools/docker/Dockerfile.gcc_spack Normal file
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@ -0,0 +1,62 @@
#
# This file was created by generate_dockerfiles.py.
# Usage: docker build -f ./Dockerfile.gcc_spack ../../
#
FROM docker.io/ubuntu22.04 as builder
ARG CUDA_ARCH=80
ENV DEBIAN_FRONTEND noninteractive
ENV FORCE_UNSAFE_CONFIGURE 1
ENV PATH="/spack/bin:${PATH}"
ENV MPICH_VERSION=4.0.3
ENV CMAKE_VERSION=3.25.2
RUN apt-get update -qq
RUN apt-get install -qq --no-install-recommends autoconf autogen automake autotools-dev bzip2 ca-certificates g++ gcc gfortran git less libtool libtool-bin make nano patch pkg-config python3 unzip wget xxd zlib1g-dev cmake gnupg m4 xz-utils libssl-dev libssh-dev
RUN wget -qO /usr/local/bin/yq https://github.com/mikefarah/yq/releases/latest/download/yq_linux_386 && chmod a+x /usr/local/bin/yq
# get latest version of spack
RUN git clone https://github.com/spack/spack.git
# set the location of packages built by spack
RUN spack config add config:install_tree:root:/opt/spack
# find all external packages
RUN spack external find --all --exclude python
# find compilers
RUN spack compiler find
# tweaking the arguments
RUN yq -i '.compilers[0].compiler.flags.fflags = "-fallow-argument-mismatch"' /root/.spack/linux/compilers.yaml
# copy bunch of things from the ci
COPY ci/spack /root/spack-recipe
RUN spack repo add /root/spack-recipe/ --scope user
#install openmpi
RUN spack install openmpi
#install few dependencies.
RUN spack install intel-oneapi-mkl+cluster
RUN spack install openblas+fortran
RUN spack install libxsmm
RUN spack install libxc
RUN spack install gsl
RUN spack install py-fypp
RUN spack install spglib
RUN spack install fftw
RUN spack install fftw+openmp
RUN spack install libvori
# full spec
ENV SPEC_OPENBLAS="cp2k@master%gcc +libxc +libint +sirius +elpa +plumed +pexsi smm=libxsmm +spglib +cosma +mpi +openmp ^openblas+fortran ^cosma+scalapack+shared"
# NB : the next 4 lines can be removed normally but it is still better to create
additional stages in case of a build failure of cp2k.
# install all dependencies
RUN spack install --only=dependencies --fail-fast $SPEC_OPENBLAS ^openmpi
RUN spack install --fail-fast $SPEC_OPENBLAS ^openmpi
RUN spack clean -dfs

66
tools/docker/Dockerfile.gcc_spack_cuda Normal file
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@ -0,0 +1,66 @@
#
# This file was created by generate_dockerfiles.py.
# Usage: docker build -f ./Dockerfile.gcc_spack_cuda ../../
#
FROM docker.io/nvidia/cuda:12.1.0-devel-ubuntu22.04 as builder
ARG CUDA_ARCH=80
ENV DEBIAN_FRONTEND noninteractive
ENV FORCE_UNSAFE_CONFIGURE 1
ENV LIBRARY_PATH=$LIBRARY_PATH:/usr/local/cuda/lib64/stubs
ENV PATH="/spack/bin:${PATH}"
ENV MPICH_VERSION=4.0.3
ENV CMAKE_VERSION=3.25.2
RUN apt-get update -qq
RUN apt-get install -qq --no-install-recommends autoconf autogen automake autotools-dev bzip2 ca-certificates g++ gcc gfortran git less libtool libtool-bin make nano patch pkg-config python3 unzip wget xxd zlib1g-dev cmake gnupg m4 xz-utils libssl-dev libssh-dev
RUN wget -qO /usr/local/bin/yq https://github.com/mikefarah/yq/releases/latest/download/yq_linux_386 && chmod a+x /usr/local/bin/yq
# get latest version of spack
RUN git clone https://github.com/spack/spack.git
# set the location of packages built by spack
RUN spack config add config:install_tree:root:/opt/spack
# set cuda_arch for all packages
# RUN spack config add packages:all:variants:cuda_arch=${CUDA_ARCH}
# find all external packages
RUN spack external find --all --exclude python
# find compilers
RUN spack compiler find
# tweaking the arguments
RUN yq -i '.compilers[0].compiler.flags.fflags = "-fallow-argument-mismatch"' /root/.spack/linux/compilers.yaml
# copy bunch of things from the ci
COPY ci/spack /root/spack-recipe
RUN spack repo add /root/spack-recipe/ --scope user
#install openmpi
RUN spack install openmpi
#install few dependencies.
RUN spack install openblas+fortran
RUN spack install libxsmm
RUN spack install gsl
RUN spack install py-fypp
RUN spack install spglib
RUN spack install fftw
RUN spack install fftw+openmp
RUN spack install libvori
RUN ldconfig
# full spec
ENV SPEC_OPENBLAS="cp2k@master%gcc build_system=cmake +libxc+libint+sirius+elpa+plumed+pexsi+spglib+cosma+mpi+openmp+cuda cuda_arch=80 smm=libxsmm ^openblas+fortran ^cosma+scalapack+shared+cuda ^dbcsr+cuda~shared cuda_arch=70 ^sirius+cuda"
#ENV SPEC_MKL="cp2k@master%gcc build_system=cmake +libxc+libint+sirius+elpa+plumed+pexsi smm=libxsmm +spglib +mpi +openmp +cuda cuda_arch=80 ^intel-oneapi-mkl+cluster ^dbcsr+cuda+shared cuda_arch=70"
# NB : the next 4 lines can be removed normally but it is still better to create
# additional stages in case of a build failure of cp2k.
# install all dependencies
RUN spack install --only=dependencies --fail-fast $SPEC_OPENBLAS ^openmpi
# install cp2k itself
RUN spack install --fail-fast $SPEC_OPENBLAS ^openmpi
RUN spack clean -dfs

78
tools/docker/Dockerfile.gcc_spack_rocm Normal file
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@ -0,0 +1,78 @@
#
# This file was created by generate_dockerfiles.py.
# Usage: docker build -f ./Dockerfile.gcc_spack_rocm ../../
#
FROM docker.io/rocm/dev-ubuntu-22.04:5.5.1-complete
ARG ROCM_ARCH=gfx90a
ARG ROCM_VERSION=5.5.1
ARG AMDGPU_VERSION=5.4.3
ENV DEBIAN_FRONTEND=noninteractive
ENV FORCE_UNSAFE_CONFIGURE 1
ENV PATH="/spack/bin:${PATH}"
ENV CMAKE_VERSION=3.26.3
ENV MPICH_VERSION=3.4.3
RUN apt-get -y update && apt-get install -y apt-utils
RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends ca-certificates curl gnupg && \
apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
sudo \
libelf1 \
xz-utils \
liblzma-dev \
libnuma-dev \
build-essential \
git \
vim-nox \
cmake-curses-gui \
kmod \
file \
libbz2-dev \
python3 \
python3-dev \
python3-pip \
rocm-dev gcc g++ gfortran clang git make unzip \
vim wget pkg-config python3-pip python3-venv curl tcl m4 cpio automake \
apt-transport-https ca-certificates gnupg software-properties-common \
patchelf meson
# install CMake
RUN wget https://github.com/Kitware/CMake/releases/download/v${CMAKE_VERSION}/cmake-${CMAKE_VERSION}-linux-x86_64.tar.gz -O cmake.tar.gz && \
tar zxvf cmake.tar.gz --strip-components=1 -C /usr
# get latest version of spack
RUN git clone https://github.com/spack/spack.git
# set the location of packages built by spack
RUN spack config add config:install_tree:root:/opt/local
# set amdgpu_target for all packages
RUN spack config add packages:all:variants:amdgpu_target=${ROCM_ARCH}
# set basic x86_64 architecture
RUN spack config add packages:all:target:x86_64
# find gcc and clang compilers
RUN spack compiler find
RUN spack external find --all
# install yq (utility to manipulate the yaml files)
RUN wget -qO /usr/local/bin/yq https://github.com/mikefarah/yq/releases/latest/download/yq_linux_386 && chmod a+x /usr/local/bin/yq
# change the fortran compilers: for gcc the gfortran is already properly set and the change has no effect; add it for clang
RUN yq -i '.compilers[0].compiler.flags.fflags = "-fallow-argument-mismatch"' /root/.spack/linux/compilers.yaml
# copy bunch of things from the ci
COPY ci/spack /root/spack-recipe
RUN spack repo add /root/spack-recipe/ --scope user
# find gcc and clang compilers
#RUN spack compiler find
#RUN spack external find --all
ENV SPEC_OPENBLAS="cp2k@master%gcc build_system=cmake +sirius +elpa +libxc +libint smm=libxsmm +spglib +cosma +rocm amdgpu_target=gfx90a +pexsi +plumed +libvori +openmp ^openblas+fortran ^dbcsr+mpi+rocm~shared+openmp amdgpu_target=gfx906 ^cosma+shared~tests~apps+rocm"
# install all dependencies
RUN spack install --only=dependencies --fail-fast $SPEC_OPENBLAS ^openmpi

218
tools/docker/generate_dockerfiles.py
View file

@ -124,6 +124,15 @@ def main() -> None:
with OutputFile(f"Dockerfile.test_{name}", args.check) as f:
f.write(test_without_build(name))
with OutputFile(f"Dockerfile.gcc_spack", args.check) as f:
f.write(spack_toolchain_cpu())
with OutputFile(f"Dockerfile.gcc_spack_cuda", args.check) as f:
f.write(spack_toolchain_cuda())
with OutputFile(f"Dockerfile.gcc_spack_rocm", args.check) as f:
f.write(spack_toolchain_rocm())
# ======================================================================================
def regtest(
@ -770,6 +779,215 @@ RUN ./scripts/generate_arch_files.sh && rm -rf ./build
""".lstrip()
# ======================================================================================
def spack_toolchain_cpu() -> str:
return rf"""
FROM docker.io/ubuntu22.04 as builder
ARG CUDA_ARCH=80
ENV DEBIAN_FRONTEND noninteractive
ENV FORCE_UNSAFE_CONFIGURE 1
ENV PATH="/spack/bin:${{PATH}}"
ENV MPICH_VERSION=4.0.3
ENV CMAKE_VERSION=3.25.2
RUN apt-get update -qq
RUN apt-get install -qq --no-install-recommends autoconf autogen automake autotools-dev bzip2 ca-certificates g++ gcc gfortran git less libtool libtool-bin make nano patch pkg-config python3 unzip wget xxd zlib1g-dev cmake gnupg m4 xz-utils libssl-dev libssh-dev
RUN wget -qO /usr/local/bin/yq https://github.com/mikefarah/yq/releases/latest/download/yq_linux_386 && chmod a+x /usr/local/bin/yq
# get latest version of spack
RUN git clone https://github.com/spack/spack.git
# set the location of packages built by spack
RUN spack config add config:install_tree:root:/opt/spack
# find all external packages
RUN spack external find --all --exclude python
# find compilers
RUN spack compiler find
# tweaking the arguments
RUN yq -i '.compilers[0].compiler.flags.fflags = "-fallow-argument-mismatch"' /root/.spack/linux/compilers.yaml
# copy bunch of things from the ci
COPY ci/spack /root/spack-recipe
RUN spack repo add /root/spack-recipe/ --scope user
#install openmpi
RUN spack install openmpi
#install few dependencies.
RUN spack install intel-oneapi-mkl+cluster
RUN spack install openblas+fortran
RUN spack install libxsmm
RUN spack install libxc
RUN spack install gsl
RUN spack install py-fypp
RUN spack install spglib
RUN spack install fftw
RUN spack install fftw+openmp
RUN spack install libvori
# full spec
ENV SPEC_OPENBLAS="cp2k@master%gcc +libxc +libint +sirius +elpa +plumed +pexsi smm=libxsmm +spglib +cosma +mpi +openmp ^openblas+fortran ^cosma+scalapack+shared"
# NB : the next 4 lines can be removed normally but it is still better to create
additional stages in case of a build failure of cp2k.
# install all dependencies
RUN spack install --only=dependencies --fail-fast $SPEC_OPENBLAS ^openmpi
RUN spack install --fail-fast $SPEC_OPENBLAS ^openmpi
RUN spack clean -dfs
"""
# ======================================================================================
def spack_toolchain_cuda() -> str:
return rf"""
FROM docker.io/nvidia/cuda:12.1.0-devel-ubuntu22.04 as builder
ARG CUDA_ARCH=80
ENV DEBIAN_FRONTEND noninteractive
ENV FORCE_UNSAFE_CONFIGURE 1
ENV LIBRARY_PATH=$LIBRARY_PATH:/usr/local/cuda/lib64/stubs
ENV PATH="/spack/bin:${{PATH}}"
ENV MPICH_VERSION=4.0.3
ENV CMAKE_VERSION=3.25.2
RUN apt-get update -qq
RUN apt-get install -qq --no-install-recommends autoconf autogen automake autotools-dev bzip2 ca-certificates g++ gcc gfortran git less libtool libtool-bin make nano patch pkg-config python3 unzip wget xxd zlib1g-dev cmake gnupg m4 xz-utils libssl-dev libssh-dev
RUN wget -qO /usr/local/bin/yq https://github.com/mikefarah/yq/releases/latest/download/yq_linux_386 && chmod a+x /usr/local/bin/yq
# get latest version of spack
RUN git clone https://github.com/spack/spack.git
# set the location of packages built by spack
RUN spack config add config:install_tree:root:/opt/spack
# set cuda_arch for all packages
# RUN spack config add packages:all:variants:cuda_arch=${{CUDA_ARCH}}
# find all external packages
RUN spack external find --all --exclude python
# find compilers
RUN spack compiler find
# tweaking the arguments
RUN yq -i '.compilers[0].compiler.flags.fflags = "-fallow-argument-mismatch"' /root/.spack/linux/compilers.yaml
# copy bunch of things from the ci
COPY ci/spack /root/spack-recipe
RUN spack repo add /root/spack-recipe/ --scope user
#install openmpi
RUN spack install openmpi
#install few dependencies.
RUN spack install openblas+fortran
RUN spack install libxsmm
RUN spack install gsl
RUN spack install py-fypp
RUN spack install spglib
RUN spack install fftw
RUN spack install fftw+openmp
RUN spack install libvori
RUN ldconfig
# full spec
ENV SPEC_OPENBLAS="cp2k@master%gcc build_system=cmake +libxc+libint+sirius+elpa+plumed+pexsi+spglib+cosma+mpi+openmp+cuda cuda_arch=80 smm=libxsmm ^openblas+fortran ^cosma+scalapack+shared+cuda ^dbcsr+cuda~shared cuda_arch=70 ^sirius+cuda"
#ENV SPEC_MKL="cp2k@master%gcc build_system=cmake +libxc+libint+sirius+elpa+plumed+pexsi smm=libxsmm +spglib +mpi +openmp +cuda cuda_arch=80 ^intel-oneapi-mkl+cluster ^dbcsr+cuda+shared cuda_arch=70"
# NB : the next 4 lines can be removed normally but it is still better to create
# additional stages in case of a build failure of cp2k.
# install all dependencies
RUN spack install --only=dependencies --fail-fast $SPEC_OPENBLAS ^openmpi
# install cp2k itself
RUN spack install --fail-fast $SPEC_OPENBLAS ^openmpi
RUN spack clean -dfs
"""
# ======================================================================================
def spack_toolchain_rocm() -> str:
return rf"""
FROM docker.io/rocm/dev-ubuntu-22.04:5.5.1-complete
ARG ROCM_ARCH=gfx90a
ARG ROCM_VERSION=5.5.1
ARG AMDGPU_VERSION=5.4.3
ENV DEBIAN_FRONTEND=noninteractive
ENV FORCE_UNSAFE_CONFIGURE 1
ENV PATH="/spack/bin:${{PATH}}"
ENV CMAKE_VERSION=3.26.3
ENV MPICH_VERSION=3.4.3
RUN apt-get -y update && apt-get install -y apt-utils
RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends ca-certificates curl gnupg && \
apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
sudo \
libelf1 \
xz-utils \
liblzma-dev \
libnuma-dev \
build-essential \
git \
vim-nox \
cmake-curses-gui \
kmod \
file \
libbz2-dev \
python3 \
python3-dev \
python3-pip \
rocm-dev gcc g++ gfortran clang git make unzip \
vim wget pkg-config python3-pip python3-venv curl tcl m4 cpio automake \
apt-transport-https ca-certificates gnupg software-properties-common \
patchelf meson
# install CMake
RUN wget https://github.com/Kitware/CMake/releases/download/v${{CMAKE_VERSION}}/cmake-${{CMAKE_VERSION}}-linux-x86_64.tar.gz -O cmake.tar.gz && \
tar zxvf cmake.tar.gz --strip-components=1 -C /usr
# get latest version of spack
RUN git clone https://github.com/spack/spack.git
# set the location of packages built by spack
RUN spack config add config:install_tree:root:/opt/local
# set amdgpu_target for all packages
RUN spack config add packages:all:variants:amdgpu_target=${{ROCM_ARCH}}
# set basic x86_64 architecture
RUN spack config add packages:all:target:x86_64
# find gcc and clang compilers
RUN spack compiler find
RUN spack external find --all
# install yq (utility to manipulate the yaml files)
RUN wget -qO /usr/local/bin/yq https://github.com/mikefarah/yq/releases/latest/download/yq_linux_386 && chmod a+x /usr/local/bin/yq
# change the fortran compilers: for gcc the gfortran is already properly set and the change has no effect; add it for clang
RUN yq -i '.compilers[0].compiler.flags.fflags = "-fallow-argument-mismatch"' /root/.spack/linux/compilers.yaml
# copy bunch of things from the ci
COPY ci/spack /root/spack-recipe
RUN spack repo add /root/spack-recipe/ --scope user
# find gcc and clang compilers
#RUN spack compiler find
#RUN spack external find --all
ENV SPEC_OPENBLAS="cp2k@master%gcc build_system=cmake +sirius +elpa +libxc +libint smm=libxsmm +spglib +cosma +rocm amdgpu_target=gfx90a +pexsi +plumed +libvori +openmp ^openblas+fortran ^dbcsr+mpi+rocm~shared+openmp amdgpu_target=gfx906 ^cosma+shared~tests~apps+rocm"
# install all dependencies
RUN spack install --only=dependencies --fail-fast $SPEC_OPENBLAS ^openmpi
"""
# ======================================================================================
class OutputFile:
def __init__(self, filename: str, check: bool) -> None: