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cmake update for main VASP version #1

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dbb97d3
cmake update for main VASP version
the-hampel Apr 11, 2025
51378fc
Update cmake/FindSCALAPACK.cmake
the-hampel Apr 14, 2025
e1be796
incorporate suggestions from @AdhocMan for testsuite
the-hampel Apr 14, 2025
146c534
incoporate various smalelr suggestions from @AdHocMan
the-hampel Apr 14, 2025
691dbc9
[build] simplify additional cmake search dirs according to cmake stan…
the-hampel Apr 14, 2025
b801e20
[build] simplify cuda detection for cmake
the-hampel Apr 14, 2025
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352 changes: 253 additions & 99 deletions CMakeLists.txt
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31 changes: 25 additions & 6 deletions cmake/FindFFTW.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -25,12 +25,17 @@ endif()

macro(find_ffftw_component name lib_name lib_symbol)
# set paths to look for library
set(_FFTW_${name}_PATHS ${FFTW_${name}_ROOT} $ENV{FFTW_${name}_ROOT})
set(_FFTW_${name}_INCLUDE_PATHS)

if(DEFINED ENV{FFTW_${name}_ROOT} AND NOT "$ENV{FFTW_${name}_ROOT}" STREQUAL "")
set(_FFTW_${name}_PATHS $ENV{FFTW_${name}_ROOT})
else()
# Check for FFTW_ROOT environment variable
if(DEFINED ENV{FFTW_ROOT} AND NOT "$ENV{FFTW_ROOT}" STREQUAL "")
set(_FFTW_${name}_PATHS $ENV{FFTW_ROOT})
endif()
endif()
set(_FFTW_${name}_DEFAULT_PATH_SWITCH)


# check if FFTW is contained in BLAS library
if(TARGET BLAS::BLAS)
set(CMAKE_REQUIRED_LIBRARIES BLAS::BLAS)

Expand All @@ -50,6 +55,10 @@ macro(find_ffftw_component name lib_name lib_symbol)
endif()
endif()

# also add MKLROOT if it is defined:
if(DEFINED ENV{MKLROOT})
list(APPEND _FFTW_${name}_PATHS $ENV{MKLROOT})
endif()

if(_FFTW_${name}_PATHS)
# disable default paths if ROOT is set
Expand All @@ -69,7 +78,7 @@ macro(find_ffftw_component name lib_name lib_symbol)
FFTW_${name}_LIBRARIES
NAMES ${lib_name}
HINTS ${_FFTW_${name}_PATHS}
PATH_SUFFIXES "lib" "lib64"
PATH_SUFFIXES "lib" "lib64" "lib/x86_64-linux-gnu"
${_FFTW_${name}_DEFAULT_PATH_SWITCH}
)
endif()
Expand All @@ -84,11 +93,19 @@ macro(find_ffftw_component name lib_name lib_symbol)

# add target to link against
if(FFTW_${name}_LIBRARIES AND FFTW_${name}_INCLUDE_DIRS)
if(NOT FFTW_MESSAGE_SHOWN)
if(${FFTW_${name}_LIBRARIES} STREQUAL "BLAS::BLAS")
message(STATUS "Found FFTW library: ${FFTW_${name}_LIBRARIES} (contained in BLAS)")
else()
message(STATUS "Found FFTW library: ${FFTW_${name}_LIBRARIES}")
endif()
endif()
if(NOT TARGET FFTW::FFTW_${name})
add_library(FFTW::FFTW_${name} INTERFACE IMPORTED)
endif()
set_property(TARGET FFTW::FFTW_${name} PROPERTY INTERFACE_LINK_LIBRARIES ${FFTW_${name}_LIBRARIES})
set_property(TARGET FFTW::FFTW_${name} PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${FFTW_${name}_INCLUDE_DIRS})
set(FFTW_MESSAGE_SHOWN TRUE CACHE INTERNAL "Message shown flag")
endif()

# prevent clutter in cache
Expand Down Expand Up @@ -125,5 +142,7 @@ endforeach()

# check if found
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(FFTW REQUIRED_VARS ${FFTW_REQUIRED_VARS})
find_package_handle_standard_args(FFTW
REQUIRED_VARS ${FFTW_REQUIRED_VARS}
FAIL_MESSAGE "Could not find FFTW libraries, please specify FFTW_ROOT or set as environment variable")
MARK_AS_ADVANCED(FFTW_FOUND)
19 changes: 13 additions & 6 deletions cmake/FindLibXC.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -19,6 +19,7 @@
# LibXC::libxc

#set paths to look for library from ROOT variables.If new policy is set, find_library() automatically uses them.
set(_LibXC_PATHS)
if(NOT POLICY CMP0074)
set(_LibXC_PATHS ${LibXC_ROOT} $ENV{LibXC_ROOT})
endif()
Expand All @@ -44,15 +45,21 @@ find_path(

# check if found
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(LibXC REQUIRED_VARS LibXC_INCLUDE_DIRS LibXC_LIBRARIES LibXC_FORTRAN_LIBRARIES)
find_package_handle_standard_args(LibXC
REQUIRED_VARS LibXC_INCLUDE_DIRS LibXC_LIBRARIES LibXC_FORTRAN_LIBRARIES
FAIL_MESSAGE "Could not find LibXC library, please specify LibXC_ROOT or set as environment variable")

# add target to link against
if(LibXC_FOUND)
if(NOT TARGET LibXC::libxc)
add_library(LibXC::libxc INTERFACE IMPORTED)
endif()
set_property(TARGET LibXC::libxc PROPERTY INTERFACE_LINK_LIBRARIES ${LibXC_LIBRARIES} ${LibXC_FORTRAN_LIBRARIES})
set_property(TARGET LibXC::libxc PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${LibXC_INCLUDE_DIRS})
if(NOT LIBXC_MESSAGE_SHOWN)
message(STATUS "Found LIBXC library: ${LibXC_LIBRARIES}")
endif()
set(LIBXC_MESSAGE_SHOWN TRUE CACHE INTERNAL "Message shown flag")
if(NOT TARGET LibXC::libxc)
add_library(LibXC::libxc INTERFACE IMPORTED)
endif()
set_property(TARGET LibXC::libxc PROPERTY INTERFACE_LINK_LIBRARIES ${LibXC_LIBRARIES} ${LibXC_FORTRAN_LIBRARIES})
set_property(TARGET LibXC::libxc PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${LibXC_INCLUDE_DIRS})
endif()

# prevent clutter in cache
Expand Down
19 changes: 13 additions & 6 deletions cmake/FindQD.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -19,6 +19,7 @@
# QD::qd

#set paths to look for library from ROOT variables.If new policy is set, find_library() automatically uses them.
set(_QD_PATHS)
if(NOT POLICY CMP0074)
set(_QD_PATHS ${QD_ROOT} $ENV{QD_ROOT})
endif()
Expand Down Expand Up @@ -55,15 +56,21 @@ find_path(

# check if found
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(QD REQUIRED_VARS QD_INCLUDE_DIRS QD_LIBRARIES QD_FORTRAN_LIBRARIES)
find_package_handle_standard_args(QD
REQUIRED_VARS QD_INCLUDE_DIRS QD_LIBRARIES QD_FORTRAN_LIBRARIES
FAIL_MESSAGE "Could not find QD library, please specify QD_ROOT or set as environment variable")

# add target to link against
if(QD_FOUND)
if(NOT TARGET QD::qd)
add_library(QD::qd INTERFACE IMPORTED)
endif()
set_property(TARGET QD::qd PROPERTY INTERFACE_LINK_LIBRARIES ${QD_LIBRARIES} ${QD_FORTRAN_LIBRARIES})
set_property(TARGET QD::qd PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${QD_INCLUDE_DIRS})
if(NOT QD_MESSAGE_SHOWN)
message(STATUS "Found QD library: ${QD_LIBRARIES}")
endif()
set(QD_MESSAGE_SHOWN TRUE CACHE INTERNAL "Message shown flag")
if(NOT TARGET QD::qd)
add_library(QD::qd INTERFACE IMPORTED)
endif()
set_property(TARGET QD::qd PROPERTY INTERFACE_LINK_LIBRARIES ${QD_LIBRARIES} ${QD_FORTRAN_LIBRARIES})
set_property(TARGET QD::qd PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${QD_INCLUDE_DIRS})
endif()

# prevent clutter in cache
Expand Down
121 changes: 74 additions & 47 deletions cmake/FindSCALAPACK.cmake
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Original file line number Diff line number Diff line change
@@ -1,65 +1,92 @@
#.rst:
# FindSCALAPACK
# -----------
#
# This module searches for the ScaLAPACK library.
#
# The following variables are set
#
# ::
#
# SCALAPACK_FOUND - True if double precision ScaLAPACK library is found
# SCALAPACK_FLOAT_FOUND - True if single precision ScaLAPACK library is found
# SCALAPACK_LIBRARIES - The required libraries
# SCALAPACK_INCLUDE_DIRS - The required include directory
#
# The following import target is created
#
# ::
#
# SCALAPACK::SCALAPACK



# set paths to look for library
set(_SCALAPACK_PATHS ${SCALAPACK_ROOT} $ENV{SCALAPACK_ROOT})
set(MKLROOT $ENV{MKLROOT})
set(_SCALAPACK_INCLUDE_PATHS)

set(_SCALAPACK_DEFAULT_PATH_SWITCH)

# First try to see if the user has its own build scalapack library and prioritize it
if(_SCALAPACK_PATHS)
# disable default paths if ROOT is set
set(_SCALAPACK_DEFAULT_PATH_SWITCH NO_DEFAULT_PATH)
# disable default paths if ROOT is set
set(_SCALAPACK_DEFAULT_PATH_SWITCH NO_DEFAULT_PATH)
else()
# try to detect location with pkgconfig
find_package(PkgConfig QUIET)
if(PKG_CONFIG_FOUND)
pkg_check_modules(PKG_SCALAPACK QUIET "scalapack")
endif()
set(_SCALAPACK_PATHS ${PKG_SCALAPACK_LIBRARY_DIRS})
set(_SCALAPACK_INCLUDE_PATHS ${PKG_SCALAPACK_INCLUDE_DIRS})
# try to detect location with pkgconfig
find_package(PkgConfig QUIET)
if(PKG_CONFIG_FOUND)
pkg_check_modules(PKG_SCALAPACK QUIET "scalapack")
endif()
set(_SCALAPACK_PATHS ${PKG_SCALAPACK_LIBRARY_DIRS})
set(_SCALAPACK_INCLUDE_PATHS ${PKG_SCALAPACK_INCLUDE_DIRS})
endif()

find_library(
SCALAPACK_LIBRARIES
NAMES "scalapack" "scalapack-mpich" "scalapack-openmpi"
HINTS ${_SCALAPACK_PATHS}
PATH_SUFFIXES "lib" "lib64"
${_SCALAPACK_DEFAULT_PATH_SWITCH}
SCALAPACK_LIBRARIES
NAMES scalapack scalapack-mpich scalapack-openmpi
HINTS ${_SCALAPACK_PATHS}
PATH_SUFFIXES "lib" "lib64"
${_SCALAPACK_DEFAULT_PATH_SWITCH}
)

# check if found
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(SCALAPACK REQUIRED_VARS SCALAPACK_LIBRARIES )
# if we did not find it yet and LAPACK is provided by Intel MKL try this
if(NOT SCALAPACK_LIBRARIES AND LAPACK_LIBRARIES MATCHES "mkl")

# check first if we are using openmpi
set (MPI_IS_OMPI FALSE)
execute_process(COMMAND grep -i "OMPI_MPI" ${MPI_Fortran_F77_HEADER_DIR}/mpi.h
RESULT_VARIABLE MPI_GREP_RESULT
OUTPUT_QUIET
ERROR_QUIET)

if(MPI_GREP_RESULT EQUAL 0)
set(MPI_MODE openmpi)
else()
set(MPI_MODE intelmpi)
endif()

# now check if lapack is lp or ilp and use scalapack from mkl
if(LAPACK_LIBRARIES MATCHES "ilp64")
set(MKL_SCALAPACK_NAMES mkl_scalapack_ilp64)
set(MKL_BLACS_MPI_NAMES mkl_blacs_${$MPI_MODE}_ilp64)
else()
set(MKL_SCALAPACK_NAMES mkl_scalapack_lp64)
set(MKL_BLACS_MPI_NAMES mkl_blacs_${MPI_MODE}_lp64)
endif()

find_library(
MKL_SCALAPACK_LIBRARY
NAMES ${MKL_SCALAPACK_NAMES}
HINTS ${_SCALAPACK_PATHS} ${MKLROOT}
PATH_SUFFIXES "lib" "lib64" "lib/intel64"
)

find_library(
MKL_BLACS_LIBRARY
NAMES ${MKL_BLACS_MPI_NAMES}
HINTS ${_SCALAPACK_PATHS} ${MKLROOT}
PATH_SUFFIXES "lib" "lib64" "lib/intel64"
)

if(MKL_SCALAPACK_LIBRARY AND MKL_BLACS_LIBRARY)
if(NOT SCALAPACK_MESSAGE_SHOWN)
message(STATUS "Found ScaLAPACK provided via Intel MKL")
endif()
set(SCALAPACK_LIBRARIES ${MKL_SCALAPACK_LIBRARY} ${MKL_BLACS_LIBRARY})
else()
message(STATUS "Could not find Intel MKL Scalapack or BLACS libraries")
endif()
endif()

include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(SCALAPACK
REQUIRED_VARS SCALAPACK_LIBRARIES
FAIL_MESSAGE "Could not find ScaLAPACK, please specify SCALAPACK_ROOT or set as environment variable")

# add target to link against
if(SCALAPACK_FOUND)
if(NOT TARGET SCALAPACK::SCALAPACK)
add_library(SCALAPACK::SCALAPACK INTERFACE IMPORTED)
endif()
set_property(TARGET SCALAPACK::SCALAPACK PROPERTY INTERFACE_LINK_LIBRARIES ${SCALAPACK_LIBRARIES})
if(NOT TARGET SCALAPACK::SCALAPACK)
add_library(SCALAPACK::SCALAPACK INTERFACE IMPORTED)
endif()
set_property(TARGET SCALAPACK::SCALAPACK PROPERTY INTERFACE_LINK_LIBRARIES ${SCALAPACK_LIBRARIES})
set(SCALAPACK_MESSAGE_SHOWN TRUE CACHE INTERNAL "Message shown flag")
endif()

# prevent clutter in cache
MARK_AS_ADVANCED(SCALAPACK_FOUND SCALAPACK_LIBRARIES SCALAPACK_INCLUDE_DIRS pkgcfg_lib_PKG_SCALAPACK_scalapack )
mark_as_advanced(SCALAPACK_FOUND SCALAPACK_LIBRARIES SCALAPACK_INCLUDE_DIRS pkgcfg_lib_PKG_SCALAPACK_scalapack )
19 changes: 13 additions & 6 deletions cmake/FindWANNIER90.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -19,6 +19,7 @@
# WANNIER90::wannier90

#set paths to look for library from ROOT variables.If new policy is set, find_library() automatically uses them.
set(_WANNIER90_PATHS)
if(NOT POLICY CMP0074)
set(_WANNIER90_PATHS ${WANNIER90_ROOT} $ENV{WANNIER90_ROOT})
endif()
Expand All @@ -38,15 +39,21 @@ find_path(

# check if found
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(WANNIER90 REQUIRED_VARS WANNIER90_INCLUDE_DIRS WANNIER90_LIBRARIES)
find_package_handle_standard_args(WANNIER90
REQUIRED_VARS WANNIER90_INCLUDE_DIRS WANNIER90_LIBRARIES
FAIL_MESSAGE "Could not find Wannier90 library, please specify WANNIER90_ROOT or set as environment variable")

# add target to link against
if(WANNIER90_FOUND)
if(NOT TARGET WANNIER90::wannier90)
add_library(WANNIER90::wannier90 INTERFACE IMPORTED)
endif()
set_property(TARGET WANNIER90::wannier90 PROPERTY INTERFACE_LINK_LIBRARIES ${WANNIER90_LIBRARIES})
set_property(TARGET WANNIER90::wannier90 PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${WANNIER90_INCLUDE_DIRS})
if(NOT W90_MESSAGE_SHOWN)
message(STATUS "Found Wannier90 library: ${WANNIER90_LIBRARIES}")
endif()
set(W90_MESSAGE_SHOWN TRUE CACHE INTERNAL "Message shown flag")
if(NOT TARGET WANNIER90::wannier90)
add_library(WANNIER90::wannier90 INTERFACE IMPORTED)
endif()
set_property(TARGET WANNIER90::wannier90 PROPERTY INTERFACE_LINK_LIBRARIES ${WANNIER90_LIBRARIES})
set_property(TARGET WANNIER90::wannier90 PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${WANNIER90_INCLUDE_DIRS})
endif()

# prevent clutter in cache
Expand Down
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