Add FindKML.cmake and resolve FFTW3 issue

.github/workflows/cuda.yml

@@ -46,7 +46,7 @@ jobs:
           nvidia-smi
           source toolchain/install/setup
           rm -rf build
-          cmake -B build -G Ninja -DUSE_CUDA=ON -DBUILD_TESTING=ON
+          cmake -B build -G Ninja -DUSE_CUDA=ON -DBUILD_TESTING=ON -DENABLE_FLOAT_FFTW=ON
           cmake --build build -j4
           cmake --install build
 

CMakeLists.txt

@@ -420,10 +420,8 @@ endif()
 
 if(ENABLE_MPI)
   find_package(MPI COMPONENTS CXX REQUIRED)
-  target_include_directories(abacus_external_deps INTERFACE ${MPI_CXX_INCLUDE_PATH})
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE MPI::MPI_CXX)
+  target_link_libraries(abacus_external_deps INTERFACE MPI::MPI_CXX)
   abacus_add_feature_definitions(__MPI)
-  list(APPEND math_libs MPI::MPI_CXX)
 endif()
 
 
@@ -438,47 +436,6 @@ if (USE_DSP)
 endif()
 
 
-if(USE_KML)
-    abacus_add_feature_definitions(__KML)
-    message(STATUS "Huawei KML support enabled. Defining __KML.")
-#    TODO: Create FindKML.cmake
-#    if(NOT DEFINED KML_ROOT)
-#        if(DEFINED ENV{KML_ROOT})
-#            set(KML_ROOT $ENV{KML_ROOT})
-#        else()
-#            message(WARNING "KML_ROOT is not set. Trying default system paths for KML.")
-#        endif()
-#    endif()
-#
-#    find_library(KML_BLAS_LIB NAMES kblas PATHS ${KML_ROOT}/lib ${KML_ROOT}/lib64 NO_DEFAULT_PATH)
-#    find_library(KML_LAPACK_LIB NAMES klapack_full PATHS ${KML_ROOT}/lib ${KML_ROOT}/lib64 NO_DEFAULT_PATH)
-#    find_library(KML_SCALAPACK_LIB NAMES kscalapack_full PATHS ${KML_ROOT}/lib ${KML_ROOT}/lib64 NO_DEFAULT_PATH)
-#    find_library(KML_FFTW_LIB NAMES fftw3 PATHS ${KML_ROOT}/lib ${KML_ROOT}/lib64 NO_DEFAULT_PATH)
-#
-#    set(KML_LIBS_FOUND TRUE)
-#    foreach(LIB_VAR KML_BLAS_LIB KML_LAPACK_LIB KML_SCALAPACK_LIB KML_FFTW_LIB)
-#        if(NOT ${LIB_VAR})
-#            message(WARNING "${LIB_VAR} not found in KML_ROOT! Please check your KML installation.")
-#            set(KML_LIBS_FOUND FALSE)
-#        endif()
-#    endforeach()
-#
-#    if(KML_LIBS_FOUND)
-#        target_link_libraries(abacus PUBLIC
-#            ${KML_BLAS_LIB}
-#            ${KML_LAPACK_LIB}
-#            ${KML_SCALAPACK_LIB}
-#            ${KML_FFTW_LIB}
-#        )
-#        message(STATUS "Huawei KML libraries found and linked successfully.")
-#    else()
-#        message(FATAL_ERROR "Failed to find all required KML libraries. Aborting.")
-#    endif()
-#
-#    set(BLAS_libraries ${KML_BLAS_LIB})
-#    set(LAPACK_libraries ${KML_LAPACK_LIB})
-endif(USE_KML)
-
 
 if (USE_SW)
   abacus_add_feature_definitions(__SW)
@@ -694,32 +651,45 @@ endif()
 if(DEFINED ENV{MKLROOT} AND NOT DEFINED MKLROOT)
   set(MKLROOT "$ENV{MKLROOT}")
 endif()
-if(MKLROOT)
+if(USE_KML)
+  set(_kml_components BLAS LAPACK FFTW3)
+  if(ENABLE_MPI)
+    list(APPEND _kml_components ScaLAPACK)
+  endif()
+  if(ENABLE_FLOAT_FFTW)
+    list(APPEND _kml_components FFTW3_FLOAT)
+  endif()
+
+  find_package(KML REQUIRED COMPONENTS ${_kml_components})
+  if(ENABLE_MPI)
+    target_link_libraries(abacus_external_deps INTERFACE KML::ScaLAPACK)
+  else()
+    target_link_libraries(abacus_external_deps INTERFACE KML::LAPACK)
+  endif()
+  target_link_libraries(abacus_external_deps INTERFACE KML::FFTW3)
+  if(ENABLE_FLOAT_FFTW)
+    target_link_libraries(abacus_external_deps INTERFACE KML::FFTW3_FLOAT)
+  endif()
+  abacus_add_feature_definitions(__KML)
+elseif(MKLROOT)
   set(MKL_INTERFACE lp64)
   set(ENABLE_SCALAPACK ON)
   find_package(MKL REQUIRED)
   abacus_add_feature_definitions(__MKL)
-  target_include_directories(abacus_external_deps INTERFACE ${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)
-  list(APPEND math_libs MKL::MKL)
+  target_include_directories(abacus_external_deps INTERFACE ${MKL_INCLUDE}/fftw)
+  target_link_libraries(abacus_external_deps INTERFACE MKL::MKL)
   if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
     list(APPEND math_libs ifcore)
   endif()
 elseif(NOT USE_SW)
-  find_package(FFTW3 REQUIRED)
   find_package(Lapack REQUIRED)
-  list(APPEND math_libs FFTW3::FFTW3 LAPACK::LAPACK BLAS::BLAS)
+  target_link_libraries(abacus_external_deps INTERFACE LAPACK::LAPACK BLAS::BLAS)
   # ScaLAPACK is a distributed-memory library and is only needed for the
   # MPI build. A serial build (e.g. the native Windows serial version)
   # must not require it.
   if(ENABLE_MPI)
     find_package(ScaLAPACK REQUIRED)
-    list(APPEND math_libs ScaLAPACK::ScaLAPACK)
-  endif()
-  if(USE_OPENMP)
-    list(APPEND math_libs FFTW3::FFTW3_OMP)
-  endif()
-  if(ENABLE_FLOAT_FFTW)
-    list(APPEND math_libs FFTW3::FFTW3_FLOAT)
+    target_link_libraries(abacus_external_deps INTERFACE ScaLAPACK::ScaLAPACK)
   endif()
   if(CMAKE_CXX_COMPILER_ID MATCHES GNU)
     list(APPEND math_libs gfortran)
@@ -732,6 +702,17 @@ elseif(NOT USE_SW)
   endif()
 endif()
 
+if(NOT USE_KML AND NOT MKLROOT AND NOT USE_SW)
+  find_package(FFTW3 REQUIRED)
+  target_link_libraries(abacus_external_deps INTERFACE FFTW3::FFTW3)
+  if(USE_OPENMP)
+    target_link_libraries(abacus_external_deps INTERFACE FFTW3::FFTW3_OMP)
+  endif()
+  if(ENABLE_FLOAT_FFTW)
+    target_link_libraries(abacus_external_deps INTERFACE FFTW3::FFTW3_FLOAT)
+  endif()
+endif()
+
 if(ENABLE_FLOAT_FFTW)
   abacus_add_feature_definitions(__ENABLE_FLOAT_FFTW)
 endif()
@@ -768,7 +749,7 @@ if(ENABLE_MLALGO OR DEFINED Torch_DIR)
     set_if_higher(CMAKE_CXX_STANDARD 14)
   endif()
   target_include_directories(abacus_external_deps INTERFACE ${TORCH_INCLUDE_DIRS})
-  list(APPEND math_libs ${TORCH_LIBRARIES})
+  target_link_libraries(abacus_external_deps INTERFACE ${TORCH_LIBRARIES})
   add_compile_options(${TORCH_CXX_FLAGS})
 endif()
 

cmake/FindFFTW3.cmake

@@ -16,29 +16,35 @@ find_library(FFTW3_LIBRARY
     HINTS ${FFTW3_DIR}
     PATH_SUFFIXES "lib"
     )
-find_library(FFTW3_FLOAT_LIBRARY
-    NAMES fftw3f
-    HINTS ${FFTW3_DIR}
-    PATH_SUFFIXES "lib"
-    )
 
-# both libfftw3.so and libfftw3_omp.so should be link in multi-thread term
+if(ENABLE_FLOAT_FFTW)
+  find_library(FFTW3_FLOAT_LIBRARY
+      NAMES fftw3f
+      HINTS ${FFTW3_DIR}
+      PATH_SUFFIXES "lib"
+      )
+endif()
+
+# Both libfftw3.so and libfftw3_omp.so are required for OpenMP builds.
 if (USE_OPENMP)
-find_library(FFTW3_OMP_LIBRARY
-    NAMES fftw3_omp
-    HINTS ${FFTW3_DIR}
-    PATH_SUFFIXES "lib"
-    )
+  find_library(FFTW3_OMP_LIBRARY
+      NAMES fftw3_omp
+      HINTS ${FFTW3_DIR}
+      PATH_SUFFIXES "lib"
+      )
 endif()
 
 # Handle the QUIET and REQUIRED arguments and
 # set FFTW3_FOUND to TRUE if all variables are non-zero.
 include(FindPackageHandleStandardArgs)
-if (USE_OPENMP)
-find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_OMP_LIBRARY FFTW3_LIBRARY FFTW3_FLOAT_LIBRARY FFTW3_INCLUDE_DIR)
-else()
-find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_FLOAT_LIBRARY FFTW3_INCLUDE_DIR)
+set(_fftw3_required_vars FFTW3_LIBRARY FFTW3_INCLUDE_DIR)
+if(USE_OPENMP)
+  list(APPEND _fftw3_required_vars FFTW3_OMP_LIBRARY)
+endif()
+if(ENABLE_FLOAT_FFTW)
+  list(APPEND _fftw3_required_vars FFTW3_FLOAT_LIBRARY)
 endif()
+find_package_handle_standard_args(FFTW3 DEFAULT_MSG ${_fftw3_required_vars})
 
 # Copy the results to the output variables and target.
 if(FFTW3_FOUND)
@@ -64,7 +70,7 @@ if(FFTW3_FOUND)
             IMPORTED_LOCATION "${FFTW3_LIBRARY}"
             INTERFACE_INCLUDE_DIRECTORIES "${FFTW3_INCLUDE_DIRS}")
     endif()
-    if(NOT TARGET FFTW3::FFTW3_FLOAT)
+    if(ENABLE_FLOAT_FFTW AND NOT TARGET FFTW3::FFTW3_FLOAT)
         add_library(FFTW3::FFTW3_FLOAT UNKNOWN IMPORTED)
         set_target_properties(FFTW3::FFTW3_FLOAT PROPERTIES
                 IMPORTED_LINK_INTERFACE_LANGUAGES "C"