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|
cmake_minimum_required(VERSION 3.14 FATAL_ERROR)
# CMake < 3.13 cannot install external targets:
# https://gitlab.kitware.com/cmake/cmake/merge_requests/2152
# CMake < 3.14 generates incorrect dependency graphs with
# alias targets:
# https://gitlab.kitware.com/cmake/cmake/merge_requests/2521
# Policy CMP0048: The project() command manages VERSION variables
set(CMAKE_POLICY_DEFAULT_CMP0048 NEW)
project(qe
VERSION 6.6.0
DESCRIPTION "ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization"
LANGUAGES Fortran C)
if(${qe_BINARY_DIR} STREQUAL ${qe_SOURCE_DIR})
message(FATAL_ERROR "QE source folder cannot be safely used as a build folder!")
endif()
# CMake < v3.18 cannot discover the ARM Performance Library
if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(aarch64.*|AARCH64.*|arm64.*|ARM64.*)")
if(CMAKE_VERSION VERSION_LESS 3.18.0)
message("-- CMake versions less then 3.18 cannot automatically discover the ARM Performance Library!")
endif()
endif()
######################################################################
# Define the paths for static libraries and executables
######################################################################
set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${qe_BINARY_DIR}/lib CACHE PATH "Single output directory for building all libraries.")
set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${qe_BINARY_DIR}/bin CACHE PATH "Single output directory for building all executables.")
set(QE_TESTS_DIR ${qe_BINARY_DIR}/tests/bin)
###########################################################
# Build helpers
###########################################################
set(PROJECT_CMAKE ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake" ${CMAKE_MODULE_PATH})
include_directories("${CMAKE_CURRENT_SOURCE_DIR}/include")
include(cmake/qeHelpers.cmake)
###########################################################
# Build Type
# Ensure that a specific, default build type is set when
# none has been explicitly set by the user
###########################################################
qe_ensure_build_type("Release")
###########################################################
# Modules
###########################################################
include(CheckFunctionExists)
# Must use GNUInstallDirs to install libraries into correct
# locations on all platforms.
include(GNUInstallDirs)
###########################################################
# Build Options
###########################################################
option(QE_ENABLE_TEST
"enable unit tests" ON)
option(QE_ENABLE_MPI
"enable distributed execution support via MPI" ON)
option(QE_ENABLE_OPENMP
"enable distributed execution support via OpenMP" OFF)
option(QE_ENABLE_TRACE
"enable execution tracing output" OFF)
option(QE_ENABLE_MPI_INPLACE
"enable inplace MPI calls (ignored when QE_ENABLE_MPI=OFF)" OFF)
option(QE_ENABLE_MPI_MODULE
"use MPI via Fortran module instead of mpif.h header inclusion" OFF)
option(QE_ENABLE_BARRIER
"enable global synchronization between execution units" OFF)
option(QE_LAPACK_INTERNAL
"enable internal reference LAPACK" OFF)
option(QE_ENABLE_SCALAPACK
"enable SCALAPACK execution units" OFF)
option(QE_ENABLE_ELPA
"enable ELPA execution units" OFF)
option(QE_ENABLE_HDF5
"enable HDF5 data collection" OFF)
option(QE_ENABLE_CUDA
"enable CUDA acceleration on NVIDIA GPUs" OFF)
option(QE_ENABLE_DOC
"enable documentation building" OFF)
set(QE_FFTW_VENDOR "AUTO" CACHE
STRING "select a specific FFTW library [Intel_DFTI, Intel_FFTW3, ArmPL, IBMESSL, FFTW3, Internal]")
# TODO change all ifdefs throughout code base to match
# cmake options
# TODO symbols beginning with '__' followed by a capital
# character are reserved for standard library use (at
# least in C, not sure about Fortran), change all feature
# macros to avoid weird behaviors
# Disable all configuration headers used to be generated
# by configure (see <qe>/include/)
qe_add_global_compile_definitions(QE_NO_CONFIG_H)
if(QE_ENABLE_TRACE)
qe_add_global_compile_definitions(__TRACE)
endif()
if(QE_ENABLE_MPI_INPLACE)
qe_add_global_compile_definitions(__USE_INPLACE_MPI)
endif()
if(QE_ENABLE_MPI_MODULE)
qe_add_global_compile_definitions(__MPI_MODULE)
endif()
if(QE_ENABLE_BARRIER)
qe_add_global_compile_definitions(__USE_BARRIER)
endif()
if(QE_ENABLE_MPI)
# OMPI_SKIP_MPICXX: skip CXX APIs on openmpi, cause trouble to C APIs
qe_add_global_compile_definitions(__MPI OMPI_SKIP_MPICXX)
endif()
if(QE_ENABLE_SCALAPACK)
qe_add_global_compile_definitions(__SCALAPACK)
endif()
if(QE_ENABLE_HDF5)
qe_add_global_compile_definitions(__HDF5)
endif()
# Feature checks
check_function_exists(mallinfo HAVE_MALLINFO)
if(HAVE_MALLINFO)
qe_add_global_compile_definitions(HAVE_MALLINFO)
endif()
# Check options consistency
if(QE_ENABLE_ELPA AND NOT QE_ENABLE_SCALAPACK)
message(FATAL_ERROR "ELPA requires SCALAPACK support, enable it with '-DQE_ENABLE_SCALAPACK=ON' or disable ELPA with '-DQE_ENABLE_ELPA=OFF'")
endif()
if(QE_ENABLE_SCALAPACK AND NOT QE_ENABLE_MPI)
message(FATAL_ERROR "SCALAPACK requires MPI support, enable it with '-DQE_ENABLE_MPI=ON' or disable SCALAPACK with '-DQE_ENABLE_SCALAPACK=OFF'")
endif()
# if(QE_ENABLE_HDF5 AND NOT QE_ENABLE_MPI)
# message(FATAL_ERROR "HDF5 requires MPI support, enable it with '-DQE_ENABLE_MPI=ON' or disable HDF5 with '-DQE_ENABLE_HDF5=OFF'")
# endif()
###########################################################
# language standard requirements
###########################################################
# TODO need to require all compilers using the same one
if(CMAKE_C_COMPILER_ID MATCHES "PGI")
set(CMAKE_C_STANDARD 11)
set(CMAKE_C_STANDARD_REQUIRED ON)
set(CMAKE_C_EXTENSIONS OFF)
endif()
############################################################
## Compiler vendor specific options
############################################################
if(CMAKE_Fortran_COMPILER_ID MATCHES "GNU")
include(${PROJECT_CMAKE}/GNUFortranCompiler.cmake)
elseif(CMAKE_Fortran_COMPILER_ID MATCHES "PGI")
include(${PROJECT_CMAKE}/NVFortranCompiler.cmake)
elseif(CMAKE_Fortran_COMPILER_ID MATCHES "XL")
include(${PROJECT_CMAKE}/IBMFortranCompiler.cmake)
endif()
###########################################################
# OpenMP
# The following targets will be defined:
add_library(qe_openmp_fortran INTERFACE)
add_library(QE::OpenMP_Fortran ALIAS qe_openmp_fortran)
add_library(qe_openmp_c INTERFACE)
add_library(QE::OpenMP_C ALIAS qe_openmp_c)
qe_install_targets(qe_openmp_fortran qe_openmp_c)
###########################################################
if(QE_ENABLE_OPENMP)
find_package(OpenMP REQUIRED Fortran C)
target_link_libraries(qe_openmp_fortran
INTERFACE OpenMP::OpenMP_Fortran)
target_link_libraries(qe_openmp_c
INTERFACE OpenMP::OpenMP_C)
endif(QE_ENABLE_OPENMP)
###########################################################
# MPI
# The following targets will be defined:
add_library(qe_mpi_fortran INTERFACE)
add_library(QE::MPI_Fortran ALIAS qe_mpi_fortran)
qe_install_targets(qe_mpi_fortran)
###########################################################
if(QE_ENABLE_MPI)
find_package(MPI REQUIRED Fortran)
target_link_libraries(qe_mpi_fortran
INTERFACE MPI::MPI_Fortran)
endif(QE_ENABLE_MPI)
###########################################################
# Lapack
# The following targets will be defined:
add_library(qe_lapack INTERFACE)
add_library(QE::LAPACK ALIAS qe_lapack)
qe_install_targets(qe_lapack)
#######################################################################
if(NOT QE_LAPACK_INTERNAL)
if(NOT BLA_VENDOR)
if(CMAKE_SYSTEM_PROCESSOR MATCHES "x86_64.*")
message(STATUS "Trying to find LAPACK from Intel MKL")
if(QE_ENABLE_OPENMP)
SET(BLA_VENDOR Intel10_64lp)
else()
SET(BLA_VENDOR Intel10_64lp_seq)
endif()
find_package(LAPACK)
elseif(CMAKE_SYSTEM_PROCESSOR MATCHES "i686.*|i386.*|x86.*")
message(STATUS "Trying to find LAPACK from Intel MKL - 32bit")
SET(BLA_VENDOR Intel10_32)
find_package(LAPACK)
elseif(CMAKE_SYSTEM_PROCESSOR MATCHES "^(aarch64.*|AARCH64.*|arm64.*|ARM64.*)")
message(STATUS "Trying to find LAPACK from ARM Performance Library")
if(QE_ENABLE_OPENMP)
SET(BLA_VENDOR Arm_mp)
else()
SET(BLA_VENDOR Arm)
endif()
find_package(LAPACK)
endif()
if(NOT LAPACK_FOUND)
message(STATUS "Trying to find alternative LAPACK libraries")
SET(BLA_VENDOR All)
find_package(LAPACK)
endif()
else()
find_package(LAPACK)
endif()
if(LAPACK_FOUND)
list(APPEND _lapack_libs
${BLAS_LIBRARIES}
${BLAS_LINKER_FLAGS}
${LAPACK_LIBRARIES}
${LAPACK_LINKER_FLAGS})
list(REMOVE_DUPLICATES "${_lapack_libs}")
message(STATUS "Found LAPACK: ${_lapack_libs}")
target_link_libraries(qe_lapack INTERFACE ${_lapack_libs})
else()
message(FATAL_ERROR "Failed to find a complete set of external BLAS/LAPACK library by FindLAPACK. "
"Variables controlling FindLAPACK can be found at CMake online documentation. "
"Alternatively, '-DQE_LAPACK_INTERNAL=ON' may be used to enable reference LAPACK "
"at a performance loss compared to optimized libraries.")
endif()
else()
message(WARNING "Internal reference LAPACK is enabled! It is less performant than vendor optimized libraries.")
if(CMAKE_Fortran_COMPILER_ID MATCHES "XL")
message(FATAL_ERROR "IBM XL compilers cannot build internal LAPACK with QE "
"due to the conflict in flags for free vs fixed format. "
"Please use an optimized LAPACK or build internal reference LAPACK separately.")
endif()
message(STATUS "Installing QE::LAPACK via submodule")
qe_git_submodule_update(external/lapack)
add_subdirectory(external/lapack EXCLUDE_FROM_ALL)
target_link_libraries(qe_lapack INTERFACE lapack)
qe_fix_fortran_modules(lapack)
qe_install_targets(lapack)
endif()
###########################################################
# SCALAPACK
# The following targets will be defined:
add_library(qe_scalapack INTERFACE)
add_library(QE::SCALAPACK ALIAS qe_scalapack)
qe_install_targets(qe_scalapack)
###########################################################
if(QE_ENABLE_SCALAPACK)
find_package(SCALAPACK REQUIRED QUIET)
message(STATUS "Found SCALAPACK: ${SCALAPACK_LIBRARIES};${SCALAPACK_LINKER_FLAGS}")
target_link_libraries(qe_scalapack
INTERFACE
${SCALAPACK_LIBRARIES}
${SCALAPACK_LINKER_FLAGS})
endif(QE_ENABLE_SCALAPACK)
###########################################################
# ELPA
# The following targets will be defined:
add_library(qe_elpa INTERFACE)
add_library(QE::ELPA ALIAS qe_elpa)
qe_install_targets(qe_elpa)
###########################################################
if(QE_ENABLE_ELPA)
find_package(ELPA REQUIRED)
# Check if ELPA version is compatible with QE
if(ELPA_VERSION_STRING VERSION_GREATER_EQUAL "2018.11")
set(QE_ELPA_DEFINITIONS __ELPA)
elseif(ELPA_VERSION_STRING VERSION_GREATER_EQUAL "2016.11")
set(QE_ELPA_DEFINITIONS __ELPA_2016)
elseif(ELPA_VERSION_STRING VERSION_GREATER_EQUAL "2015")
set(QE_ELPA_DEFINITIONS __ELPA_2015)
else()
message(FATAL_ERROR "ELPA verion ${ELPA_VERSION_STRING} is not supported.")
endif()
message(STATUS "Add ELPA flag : ${QE_ELPA_DEFINITIONS}")
qe_add_global_compile_definitions(${QE_ELPA_DEFINITIONS})
# Looking for module directory
file(GLOB_RECURSE ELPA_MODS_FILES "${ELPA_INCLUDE_DIRS}/*.mod" "${ELPA_INCLUDE_DIRS}/../modules/*.mod")
if(ELPA_MODS_FILES)
list(GET ELPA_MODS_FILES 0 ELPA_MOD)
get_filename_component(ELPA_MOD_DIR "${ELPA_MOD}" PATH)
set(ELPA_INCLUDE_DIRS "${ELPA_MOD_DIR};${ELPA_INCLUDE_DIRS}")
else()
message(FATAL_ERROR "Fortran module directory of ELPA not found!")
endif()
# Add link libraries and include directories
target_link_libraries(qe_elpa
INTERFACE
${ELPA_LIBRARIES}
${ELPA_LIBRARIES_DEP}
${ELPA_LINKER_FLAGS})
target_include_directories(qe_elpa
INTERFACE
${ELPA_INCLUDE_DIRS}
${ELPA_INCLUDE_DIRS_DEP})
endif(QE_ENABLE_ELPA)
###########################################################
# HDF5
# The following targets will be defined:
add_library(qe_hdf5_fortran INTERFACE)
add_library(QE::HDF5_Fortran ALIAS qe_hdf5_fortran)
add_library(qe_hdf5_c INTERFACE)
add_library(QE::HDF5_C ALIAS qe_hdf5_c)
qe_install_targets(qe_hdf5_fortran qe_hdf5_c)
###########################################################
if(QE_ENABLE_HDF5)
if(QE_ENABLE_MPI)
option(HDF5_PREFER_PARALLEL "Prefer parallel HDF5" ON)
endif()
find_package(HDF5 REQUIRED Fortran C)
if(NOT HDF5_FOUND)
message(FATAL_ERROR "HDF5 Fortran interface has not been found!")
endif()
if (NOT HDF5_IS_PARALLEL OR NOT QE_ENABLE_MPI)
message(STATUS "Serial HDF5 enabled!")
qe_add_global_compile_definitions(__HDF5_SERIAL)
else()
message(STATUS "Parallel HDF5 enabled!")
endif()
target_link_libraries(qe_hdf5_fortran
INTERFACE
${HDF5_Fortran_LIBRARIES}
${HDF5_Fortran_HL_LIBRARIES})
target_include_directories(qe_hdf5_fortran
INTERFACE
${HDF5_Fortran_INCLUDE_DIRS})
target_compile_definitions(qe_hdf5_fortran
INTERFACE
${HDF5_Fortran_DEFINITIONS})
target_link_libraries(qe_hdf5_c
INTERFACE
${HDF5_C_LIBRARIES}
${HDF5_C_HL_LIBRARIES})
target_include_directories(qe_hdf5_c
INTERFACE
${HDF5_C_INCLUDE_DIRS})
target_compile_definitions(qe_hdf5_c
INTERFACE
${HDF5_C_DEFINITIONS})
endif(QE_ENABLE_HDF5)
###########################################################
# CUDA
# FIXME just a place holder for the moment
###########################################################
if(QE_ENABLE_CUDA)
qe_add_global_compile_definitions(__CUDA)
endif(QE_ENABLE_CUDA)
###########################################################
# Tests
# Any executable target marked as test runner via
# 'add_test()' will be run by the 'test' make target
###########################################################
if(QE_ENABLE_TEST)
enable_testing()
endif(QE_ENABLE_TEST)
###########################################################
# Components
###########################################################
add_subdirectory(external)
add_subdirectory(clib)
add_subdirectory(FFTXlib)
add_subdirectory(UtilXlib)
add_subdirectory(Modules)
add_subdirectory(LAXlib)
add_subdirectory(KS_Solvers)
add_subdirectory(dft-d3)
add_subdirectory(PW)
add_subdirectory(CPV)
add_subdirectory(atomic)
add_subdirectory(upflib)
add_subdirectory(COUPLE)
add_subdirectory(LR_Modules)
add_subdirectory(PHonon)
add_subdirectory(PP)
add_subdirectory(EPW)
add_subdirectory(GWW)
add_subdirectory(HP)
add_subdirectory(NEB)
add_subdirectory(PlotPhon)
add_subdirectory(PWCOND)
add_subdirectory(QHA)
add_subdirectory(TDDFPT)
add_subdirectory(XSpectra)
if(QE_ENABLE_DOC)
add_subdirectory(Doc)
endif()
###########################################################
# Pkg-config
###########################################################
configure_file(
${CMAKE_CURRENT_SOURCE_DIR}/cmake/quantum_espresso.pc.in
${CMAKE_CURRENT_BINARY_DIR}/quantum_espresso.pc
@ONLY)
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/quantum_espresso.pc
DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
###########################################################
# Exports
###########################################################
install(EXPORT qeTargets
FILE qeTargets.cmake
NAMESPACE qe::
DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/qe)
include(CMakePackageConfigHelpers)
write_basic_package_version_file(
qeConfigVersion.cmake
VERSION ${PACKAGE_VERSION}
COMPATIBILITY AnyNewerVersion)
configure_file(cmake/qeConfig.cmake.in
${CMAKE_CURRENT_BINARY_DIR}/qeConfig.cmake @ONLY)
install(FILES
${CMAKE_CURRENT_BINARY_DIR}/qeConfigVersion.cmake
${CMAKE_CURRENT_BINARY_DIR}/qeConfig.cmake
DESTINATION
${CMAKE_INSTALL_LIBDIR}/cmake/qe)
###########################################################
# Dependency graph generation
# Defines the custom target 'depgraph'
###########################################################
configure_file(${CMAKE_CURRENT_SOURCE_DIR}/cmake/CMakeGraphVizOptions.cmake
${CMAKE_CURRENT_BINARY_DIR}/CMakeGraphVizOptions.cmake COPYONLY)
add_custom_target(depgraph
"${CMAKE_COMMAND}" "--graphviz=depgraph" .
WORKING_DIRECTORY "${CMAKE_BINARY_DIR}")
###########################################################
# Custom make targets
###########################################################
add_custom_target(pw
DEPENDS
qe_pw_exe
qe_pw_tools_ibrav2cell_exe
qe_pw_tools_cell2ibrav_exe
qe_pw_tools_ev_exe
qe_pw_tools_kpoints_exe
qe_pw_tools_pwi2xsf_exe
COMMENT
"basic code for scf, structure optimization, MD")
add_custom_target(ph
DEPENDS
qe_phonon_ph_exe
qe_phonon_dynmat_exe
qe_phonon_q2r_exe
qe_phonon_matdyn_exe
qe_phonon_q2qstar_exe
qe_phonon_lambda_exe
qe_phonon_alpha2f_exe
qe_phonon_epa_exe
qe_phonon_fqha_exe
qe_plotphon_kforbands_exe
qe_plotphon_bandstognuplot_exe
qe_plotphon_eminmax_exe
COMMENT
"phonon code, Gamma-only and third-order derivatives")
add_custom_target(hp
DEPENDS
qe_hp_exe
COMMENT
"calculation of the Hubbard parameters from DFPT")
add_custom_target(pwcond
DEPENDS
qe_pwcond_exe
COMMENT
"ballistic conductance")
add_custom_target(neb
DEPENDS
qe_neb_exe
qe_neb_pathinterpolation_exe
COMMENT
"code for Nudged Elastic Band method")
add_custom_target(pp
DEPENDS
qe_pp_exe
qe_pp_opengrid_exe
qe_pp_average_exe
qe_pp_bands_exe
qe_pp_dos_exe
qe_pp_pawplot_exe
qe_pp_planavg_exe
qe_pp_plotband_exe
qe_pp_plotproj_exe
qe_pp_plotrho_exe
qe_pp_pmw_exe
qe_pp_xctest_exe
qe_pp_projwfc_exe
qe_pp_pw2wannier90_exe
qe_pp_pw2critic_exe
qe_pp_wfck2r_exe
qe_pp_initial_state_exe
qe_pp_pw2gw_exe
qe_pp_sumpdos_exe
qe_pp_epsilon_exe
qe_pp_wannierham_exe
qe_pp_wannierplot_exe
qe_pp_molecularpdos_exe
qe_pp_pw2bgw_exe
qe_pp_fermivelocity_exe
qe_pp_fermisurface_exe
qe_pp_fermiproj_exe
qe_pp_ppacf_exe
qe_pp_benchmarklibxc_exe
COMMENT
"postprocessing programs")
add_custom_target(pwall
DEPENDS
pw
ph
pp
pwcond
neb
COMMENT
"same as \"make pw ph pp pwcond neb\"")
add_custom_target(cp
DEPENDS
qe_cpv_exe
qe_cpv_manycp_exe
qe_cpv_cppp_exe
qe_cpv_wfdd_exe
COMMENT
"CP code: Car-Parrinello molecular dynamics")
add_custom_target(tddfpt
DEPENDS
qe_tddfpt_turbolanczos_exe
qe_tddfpt_turbodavidson_exe
qe_tddfpt_turboeels_exe
qe_tddfpt_calculatespectrum_exe
COMMENT
"time dependent dft code")
add_custom_target(gwl
DEPENDS
qe_gww_util_grap_exe
qe_gww_util_abcoefftoeps_exe
qe_gww_util_memorypw4gww_exe
COMMENT
"GW with Lanczos chains")
add_custom_target(ld1
DEPENDS
qe_atomic_exe
COMMENT
"utilities for pseudopotential generation")
add_custom_target(upf
DEPENDS
#Library
qe_upflib
#Executables
qe_upflib_virtual_v2_exe
qe_upflib_upfconv_exe
COMMENT
"utilities for pseudopotential conversion")
add_custom_target(xspectra
DEPENDS
qe_xspectra_exe
qe_xspectra_spectracorrection_exe
qe_xspectra_molecularnexafs_exe
COMMENT
"X-ray core-hole spectroscopy calculations")
add_custom_target(couple
DEPENDS
qe_couple
COMMENT
"library interface for coupling to external codes")
add_custom_target(epw
DEPENDS
qe_epw_exe
COMMENT
"electron-Phonon Coupling with wannier functions")
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