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

# CMake < 3.20 does not support NVHPC compiler id

# https://cmake.org/cmake/help/latest/release/3.20.html#compilers

# Policy CMP0048: The project() command manages VERSION variables

set(CMAKE_POLICY_DEFAULT_CMP0048 NEW)

project(qe
VERSION 6.7.1
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 than 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.")

###########################################################
# 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
###########################################################
include(CMakeDependentOption)
option(QE_ENABLE_OPENACC
"enable OpenACC acceleration" OFF)
option(QE_ENABLE_CUDA
"enable CUDA acceleration on NVIDIA GPUs" OFF)
if(QE_ENABLE_CUDA)
option(QE_ENABLE_LAXLIB_CUSOLVER
"enable CUDA solver acceleration for LAXLib on NVIDIA GPUs" ON)
# OpenMP enable by default if CUDA is enable
option(QE_ENABLE_OPENMP
"enable distributed execution support via OpenMP" ON)
else()
option(QE_ENABLE_OPENMP
"enable distributed execution support via OpenMP" OFF)
endif()
option(QE_ENABLE_MPI
"enable distributed execution support via MPI" ON)
option(QE_ENABLE_MPI_GPU_AWARE
"enable GPU aware MPI operations" OFF)
option(QE_ENABLE_TEST
"enable unit and system tests" ON)
cmake_dependent_option(QE_ENABLE_BENCHMARK
"enable benchmark tests" OFF "QE_ENABLE_TEST" OFF)
option(QE_ENABLE_TRACE
"enable execution tracing output" OFF)
option(QE_ENABLE_PROFILE_NVTX
"enable execution of NVIDIA NVTX profiler plugin" 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_LIBXC
"enable LIBXC execution units" OFF)
option(QE_ENABLE_HDF5
"enable HDF5 data collection" OFF)
option(QE_ENABLE_STATIC_BUILD
"enable fully static build of executables" 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]")
set(QE_ENABLE_SANITIZER "none" CACHE STRING "none,asan,ubsan,tsan,msan")

# 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_CUDA)
qe_add_global_compile_definitions(__CUDA)
endif()
if(QE_ENABLE_TRACE)
qe_add_global_compile_definitions(__TRACE)
endif()
if(QE_ENABLE_PROFILE_NVTX)
qe_add_global_compile_definitions(__PROFILE_NVTX)
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)
if(QE_ENABLE_MPI_GPU_AWARE)
qe_add_global_compile_definitions(__GPU_MPI)
endif()
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_STATIC_BUILD AND BUILD_SHARED_LIBS)
message(FATAL_ERROR "Full static build of QE executables requires static QE
internal libraries. QE_ENABLE_STATIC_BUILD and BUILD_SHARED_LIBS cannot be both
ON")
endif()
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_CUDA AND NOT (CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR
CMAKE_Fortran_COMPILER_ID MATCHES "NVHPC"))
message(FATAL_ERROR "NVHPC compiler is mandatory when CUDA is enabled due QE is
based on CUDA Fortran language")
endif()
if(QE_ENABLE_OPENACC AND NOT (CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR
CMAKE_Fortran_COMPILER_ID MATCHES "NVHPC"))
message(FATAL_ERROR "NVHPC compiler is mandatory when OpenACC is enabled")
endif()
if(QE_ENABLE_MPI_GPU_AWARE AND NOT (QE_ENABLE_CUDA AND QE_ENABLE_MPI))
message(FATAL_ERROR "GPU aware MPI requires both MPI and CUDA features
enabled")
endif()
if(QE_ENABLE_LAXLIB_CUSOLVER AND (NOT QE_ENABLE_CUDA))
message(FATAL_ERROR "CUDA Solver for LAXLib requires CUDA support, enable it
with '-DQE_ENABLE_CUDA=ON' or disable CUDA Solver for LAXLib with '-
DQE_ENABLE_LAXLIB_CUSOLVER=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()

# Add optional sanitizers ASAN, UBSAN, MSAN

set(VALID_SANITIZERS "none" "asan" "ubsan" "tsan" "msan")
# Perform sanitizer option check, only works in debug mode
if(NOT QE_ENABLE_SANITIZER IN_LIST VALID_SANITIZERS)
message(FATAL_ERROR "Invalid -DQE_ENABLE_SANITIZER=${QE_ENABLE_SANITIZER}, value
must be one of ${VALID_SANITIZERS}")
else()
message(STATUS "Enable sanitizer QE_ENABLE_SANITIZER=${QE_ENABLE_SANITIZER}")
endif()
# only GNU works right now
if(NOT QE_ENABLE_SANITIZER STREQUAL "none" AND NOT CMAKE_Fortran_COMPILER_ID
MATCHES "GNU")
message(FATAL_ERROR "-DQE_ENABLE_SANITIZER=${QE_ENABLE_SANITIZER} only works with
the GNU compiler")
endif()

###########################################################
# language standard requirements
###########################################################
# TODO need to require all compilers using the same one
if(CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR CMAKE_Fortran_COMPILER_ID MATCHES
"NVHPC")
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(${PROJECT_CMAKE}/GNUFortranCompiler.cmake)
elseif(CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR CMAKE_Fortran_COMPILER_ID MATCHES
"NVHPC")
include(${PROJECT_CMAKE}/NVFortranCompiler.cmake)
elseif(CMAKE_Fortran_COMPILER_ID MATCHES "XL")
include(${PROJECT_CMAKE}/IBMFortranCompiler.cmake)
endif()

if(QE_ENABLE_STATIC_BUILD)
set(CMAKE_FIND_LIBRARY_SUFFIXES ".a")
set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -static")
endif()

###########################################################
# CUDA
###########################################################
if(QE_ENABLE_CUDA OR QE_ENABLE_PROFILE_NVTX)
if(CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR CMAKE_Fortran_COMPILER_ID MATCHES
"NVHPC")
add_library(CUDA::cufft INTERFACE IMPORTED)
set_target_properties(CUDA::cufft PROPERTIES INTERFACE_LINK_LIBRARIES "$
{CUDA_FLAG}lib=cufft")
add_library(CUDA::cublas INTERFACE IMPORTED)
set_target_properties(CUDA::cublas PROPERTIES INTERFACE_LINK_LIBRARIES "$
{CUDA_FLAG}lib=cublas")
add_library(CUDA::cusolver INTERFACE IMPORTED)
set_target_properties(CUDA::cusolver PROPERTIES INTERFACE_LINK_LIBRARIES "$
{CUDA_FLAG}lib=cusolver")
add_library(CUDA::curand INTERFACE IMPORTED)
set_target_properties(CUDA::curand PROPERTIES INTERFACE_LINK_LIBRARIES "$
{CUDA_FLAG}lib=curand")
if(QE_ENABLE_PROFILE_NVTX)
add_library(CUDA::nvToolsExt INTERFACE IMPORTED)
set_target_properties(CUDA::nvToolsExt PROPERTIES
INTERFACE_LINK_LIBRARIES "-cuda;libnvToolsExt.so")
set(CMAKE_REQUIRED_LIBRARIES "-cuda;libnvToolsExt.so")
check_function_exists(nvtxRangePushEx NVTX_FOUND)
if(NOT NVTX_FOUND)
message(FATAL_ERROR "Check nvtxRangePushEx in libnvToolsExt.so
failed")
endif()
endif()
else()
find_package(CUDAToolkit REQUIRED)
endif()
endif(QE_ENABLE_CUDA OR QE_ENABLE_PROFILE_NVTX)

###########################################################
# OpenMP
# The following targets will be defined:
add_library(qe_openmp_fortran INTERFACE)
add_library(qe_openmp_c INTERFACE)
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)

###########################################################
# OpenACC
# The following targets will be defined:
add_library(qe_openacc_fortran INTERFACE)
qe_install_targets(qe_openacc_fortran)
###########################################################
if(QE_ENABLE_OPENACC)
target_link_libraries(qe_openacc_fortran
INTERFACE OpenACC::OpenACC_Fortran)
endif(QE_ENABLE_OPENACC)

###########################################################
# MPI
# The following targets will be defined:
add_library(qe_mpi_fortran INTERFACE)
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)
message(STATUS "MPI settings used by CTest")
message(" MPIEXEC_EXECUTABLE : ${MPIEXEC_EXECUTABLE}")
message(" MPIEXEC_NUMPROC_FLAG : ${MPIEXEC_NUMPROC_FLAG}")
message(" MPIEXEC_PREFLAGS : ${MPIEXEC_PREFLAGS}")
string(REPLACE ";" " " MPIEXEC_PREFLAGS_PRINT "${MPIEXEC_PREFLAGS}")
message(" Tests run as : ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG}
<NUM_PROCS> ${MPIEXEC_PREFLAGS_PRINT} <EXECUTABLE>")
endif(QE_ENABLE_MPI)

###########################################################
# Git
###########################################################
find_package(Git 2.13 REQUIRED)
if(EXISTS ${qe_SOURCE_DIR}/.git)
message(STATUS "Source files are cloned from a git repository.")
set(IS_GIT_PROJECT 1)
else()
message(STATUS "Source files are not cloned from a git repository.")
endif()

###########################################################
# Lapack
# The following targets will be defined:
add_library(qe_lapack INTERFACE)
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)
if(QE_ENABLE_OPENMP)
set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_Fortran_FLAGS})
endif()
find_package(LAPACK)
endif()
else()
if(QE_ENABLE_OPENMP)
set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_Fortran_FLAGS})
endif()
find_package(LAPACK)
endif()
if(LAPACK_FOUND)
list(APPEND _lapack_libs
${BLAS_LIBRARIES}
${BLAS_LINKER_FLAGS}
${LAPACK_LIBRARIES}
${LAPACK_LINKER_FLAGS})
if(QE_ENABLE_OPENMP)
list(APPEND _lapack_libs ${OpenMP_Fortran_LIBRARIES})
endif()
list(REMOVE_DUPLICATES "${_lapack_libs}")
message(STATUS "Found LAPACK: ${_lapack_libs}")
target_link_libraries(qe_lapack INTERFACE ${_lapack_libs})
set(CMAKE_REQUIRED_LIBRARIES ${_lapack_libs})
check_fortran_function_exists(zhpev ZHPEV_FOUND)
if(NOT ZHPEV_FOUND)
unset(ZHPEV_FOUND CACHE)
message(FATAL_ERROR "Incomplete LAPACK! function zhpev not found!")
endif()
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 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)
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)
qe_install_targets(qe_elpa)
###########################################################
if(QE_ENABLE_ELPA)
find_package(ELPA REQUIRED)

# Check if ELPA version is compatible with QE

if(ELPA_VERSION VERSION_GREATER_EQUAL "2018.11")
set(QE_ELPA_DEFINITIONS __ELPA)
elseif(ELPA_VERSION VERSION_GREATER_EQUAL "2016.11")
set(QE_ELPA_DEFINITIONS __ELPA_2016)
elseif(ELPA_VERSION VERSION_GREATER_EQUAL "2015")
set(QE_ELPA_DEFINITIONS __ELPA_2015)
else()
message(FATAL_ERROR "ELPA verion ${ELPA_VERSION} is not supported.")
endif()
message(STATUS "Add ELPA flag : ${QE_ELPA_DEFINITIONS}")
qe_add_global_compile_definitions(${QE_ELPA_DEFINITIONS})

# Add link libraries and include directories

 target_link_libraries(qe_elpa
INTERFACE
${ELPA_LIBRARIES}
${ELPA_LIBRARIES_DEP}
${ELPA_LINKER_FLAGS}
qe_scalapack)
target_include_directories(qe_elpa
INTERFACE
${ELPA_Fortran_MODS_DIR}
${ELPA_INCLUDE_DIRS}
${ELPA_INCLUDE_DIRS_DEP})
endif(QE_ENABLE_ELPA)

###########################################################
# LIBXC
## The following targets will be defined:
add_library(qe_external_libxc INTERFACE)
qe_install_targets(qe_external_libxc)
###########################################################
if(QE_ENABLE_LIBXC)
target_compile_definitions(qe_external_libxc INTERFACE "__LIBXC")

find_package(Libxc 5.1.2 COMPONENTS Fortran)

if (NOT Libxc_FOUND)
message(STATUS "Libxc searching failed in CMake Module mode, trying Config
mode")
find_package(Libxc 5.1.2 COMPONENTS Fortran CONFIG)
endif()

if(${Libxc_FOUND})
if (${Libxc_VERSION} VERSION_GREATER_EQUAL "5.1.2" )
message(STATUS "Libxc version ${Libxc_VERSION} found.")
else()
message(FATAL_ERROR "Libxc version ${Libxc_VERSION} found. "
"CMake compilation of QE tested for libxc v5.1.2 or
later only.")
endif()
target_link_libraries(qe_external_libxc INTERFACE Libxc::xcf03)
target_include_directories(qe_external_libxc INTERFACE $
{Libxc_INCLUDE_DIR})
target_compile_definitions(qe_external_libxc INTERFACE $
{Libxc_DEFINITIONS})
else()
message(FATAL_ERROR "Failed to find Libxc package (>=5.1.2) with Fortran
enabled.")
endif()
endif(QE_ENABLE_LIBXC)

###########################################################
# HDF5
# The following targets will be defined:
add_library(qe_hdf5_fortran INTERFACE)
add_library(qe_hdf5_c INTERFACE)
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()
 if(QE_ENABLE_STATIC_BUILD)
set(HDF5_USE_STATIC_LIBRARIES TRUE)
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)

###########################################################
# Tests
# Any executable target marked as test runner via
# 'add_test()' will be run by the 'test' make target
###########################################################
if(QE_ENABLE_TEST)
include(cmake/unit_test.cmake)
enable_testing()
endif(QE_ENABLE_TEST)

###########################################################
# PROFILERS LIBRARIES
# the target for profiler libray will be defined if
# some profiler is enabled
add_library(qe_ext_prof_tool INTERFACE)
qe_install_targets(qe_ext_prof_tool)
###########################################################
# this should work with nvfortran
if(QE_ENABLE_PROFILE_NVTX)
target_link_libraries(qe_ext_prof_tool
INTERFACE
 CUDA::nvToolsExt)
endif(QE_ENABLE_PROFILE_NVTX)

###########################################################
# Components
###########################################################
add_subdirectory(external)
add_subdirectory(clib)
add_subdirectory(FFTXlib)
add_subdirectory(UtilXlib)
add_subdirectory(Modules)
add_subdirectory(LAXlib)
add_subdirectory(XClib)
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(PWCOND)
add_subdirectory(TDDFPT)
add_subdirectory(XSpectra)
add_subdirectory(QEHeat)
if(QE_ENABLE_DOC)
add_subdirectory(Doc)
endif()

###########################################################
# Tests
###########################################################
if(QE_ENABLE_TEST)
message(STATUS "Enabling tests in test-suite")
add_subdirectory(test-suite)
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
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_dvscf_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_phonon_fd_exe
qe_phonon_fdef_exe
qe_phonon_fdifc_exe
qe_phonon_postahc_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_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
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_turbospectrum_exe
qe_tddfpt_turbomagnons_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
qe_gww_bse_bse_main_exe
qe_gww_gww_exe
qe_gww_gww_fit_exe
qe_gww_head_exe
qe_gww_simple_bse_exe
qe_gww_simple_ip_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")
add_custom_target(all_currents
DEPENDS
qe_qeheat_exe
COMMENT
"QEHeat code to compute energy and electronic density currents")