Toolchain: Move libFCI installation to stage7 (#5442)

CMakeLists.txt

@@ -846,7 +846,7 @@ if(CP2K_USE_LIBINT2)
 endif()
 
 if(CP2K_USE_LIBFCI)
-  find_package(LibFCI REQUIRED)
+  find_package(libfci REQUIRED)
 endif()
 
 # Spglib

cmake/modules/FindLibFCI.cmake

@@ -1,55 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
-#!                                                                                                 !
-#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
-#!-------------------------------------------------------------------------------------------------!
-
-include(FindPackageHandleStandardArgs)
-include(cp2k_utils)
-
-find_package(libfci CONFIG QUIET)
-
-if(libfci_FOUND AND TARGET libfci::fci)
-  set(LibFCI_FOUND TRUE)
-  set(CP2K_LIBFCI_FOUND TRUE)
-  set(CP2K_LIBFCI_LINK_LIBRARIES libfci::fci)
-  get_target_property(CP2K_LIBFCI_INCLUDE_DIRS libfci::fci
-                      INTERFACE_INCLUDE_DIRECTORIES)
-else()
-  find_package(PkgConfig QUIET)
-  cp2k_set_default_paths(LIBFCI "libfci")
-
-  if(PKG_CONFIG_FOUND)
-    pkg_check_modules(CP2K_LIBFCI IMPORTED_TARGET GLOBAL libfci)
-  endif()
-
-  if(NOT CP2K_LIBFCI_FOUND)
-    cp2k_find_libraries(LIBFCI "fci")
-    cp2k_include_dirs(LIBFCI "libfci.h")
-  endif()
-
-  find_package_handle_standard_args(LibFCI DEFAULT_MSG CP2K_LIBFCI_INCLUDE_DIRS
-                                    CP2K_LIBFCI_LINK_LIBRARIES)
-endif()
-
-if(CP2K_LIBFCI_FOUND)
-  if(NOT TARGET cp2k::libfci::fci)
-    add_library(cp2k::libfci::fci INTERFACE IMPORTED)
-  endif()
-
-  if(TARGET libfci::fci)
-    target_link_libraries(cp2k::libfci::fci INTERFACE libfci::fci)
-  elseif(TARGET PkgConfig::CP2K_LIBFCI)
-    target_link_libraries(cp2k::libfci::fci INTERFACE PkgConfig::CP2K_LIBFCI)
-  else()
-    set_target_properties(
-      cp2k::libfci::fci PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
-                                   "${CP2K_LIBFCI_INCLUDE_DIRS}")
-    target_link_libraries(cp2k::libfci::fci
-                          INTERFACE ${CP2K_LIBFCI_LINK_LIBRARIES})
-  endif()
-endif()
-
-mark_as_advanced(CP2K_LIBFCI_FOUND CP2K_LIBFCI_INCLUDE_DIRS
-                 CP2K_LIBFCI_LINK_LIBRARIES)

src/CMakeLists.txt

@@ -1787,7 +1787,7 @@ target_link_libraries(
     $<$<BOOL:${CP2K_USE_MIMIC}>:CP2K::MIMIC::mclf>
     $<$<BOOL:${CP2K_USE_MIMIC}>:CP2K::MIMIC::mcl>
     $<$<BOOL:${CP2K_USE_LIBINT2}>:Libint2::int2>
-    $<$<BOOL:${CP2K_USE_LIBFCI}>:cp2k::libfci::fci>
+    $<$<BOOL:${CP2K_USE_LIBFCI}>:libfci::fci>
     $<$<BOOL:${CP2K_USE_COSMA}>:cp2k::cosma>
     $<$<BOOL:${CP2K_USE_DLAF}>:${CP2K_DLAF_FORTRAN_TARGET}>
     $<$<BOOL:${CP2K_USE_GREENX}>:cp2k::greenx>

tools/toolchain/scripts/stage7/install_libfci.sh

@@ -47,56 +47,39 @@ case "$with_libfci" in
         -DCMAKE_INSTALL_LIBDIR=lib \
         -DCMAKE_VERBOSE_MAKEFILE=ON \
         .. > cmake.log 2>&1 || tail_excerpt cmake.log
-      CMAKE_BUILD_PARALLEL_LEVEL="$(get_nprocs)" cmake --build . > build.log 2>&1 || tail_excerpt build.log
-      CMAKE_BUILD_PARALLEL_LEVEL="$(get_nprocs)" cmake --build . --target install > install.log 2>&1 || tail_excerpt install.log
-      write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage8/$(basename "${SCRIPT_NAME}")"
+      make install -j $(get_nprocs) > build.log 2>&1 || tail_excerpt build.log
+      write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage7/$(basename "${SCRIPT_NAME}")"
       cd ../..
     fi
-    LIBFCI_CFLAGS="-I'${pkg_install_dir}/include'"
-    LIBFCI_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath,'${pkg_install_dir}/lib'"
     ;;
   __SYSTEM__)
     echo "==================== Finding libfci from system paths ===================="
     check_lib -lfci "libfci"
-    add_include_from_paths LIBFCI_CFLAGS "libfci.h" $INCLUDE_PATHS
-    add_lib_from_paths LIBFCI_LDFLAGS "libfci.*" $LIB_PATHS
+    pkg_install_dir="$(dirname $(dirname $(find_in_paths "libfci.*" $LIB_PATHS)))"
     ;;
   *)
     echo "==================== Linking libfci to user paths ===================="
-    pkg_install_dir="$with_libfci"
+    pkg_install_dir="${with_libfci}"
     LIBFCI_LIBDIR="${pkg_install_dir}/lib"
     [ -d "${pkg_install_dir}/lib64" ] && LIBFCI_LIBDIR="${pkg_install_dir}/lib64"
     check_dir "${LIBFCI_LIBDIR}"
     check_dir "${pkg_install_dir}/include"
-    LIBFCI_CFLAGS="-I'${pkg_install_dir}/include'"
-    LIBFCI_LDFLAGS="-L'${LIBFCI_LIBDIR}' -Wl,-rpath,'${LIBFCI_LIBDIR}'"
     ;;
 esac
 if [ "$with_libfci" != "__DONTUSE__" ]; then
-  LIBFCI_LIBS="-lfci -lstdc++"
   cat << EOF > "${BUILDDIR}/setup_libfci"
 export LIBFCI_VER="${libfci_ver}"
+export LIBFCI_ROOT="${pkg_install_dir}"
 EOF
   if [ "$with_libfci" != "__SYSTEM__" ]; then
     cat << EOF >> "${BUILDDIR}/setup_libfci"
 prepend_path LD_LIBRARY_PATH "${pkg_install_dir}/lib"
 prepend_path LD_RUN_PATH "${pkg_install_dir}/lib"
 prepend_path LIBRARY_PATH "${pkg_install_dir}/lib"
-prepend_path CPATH "${pkg_install_dir}/include"
 prepend_path PKG_CONFIG_PATH "${pkg_install_dir}/lib/pkgconfig"
 prepend_path CMAKE_PREFIX_PATH "${pkg_install_dir}"
 EOF
   fi
-  cat << EOF >> "${BUILDDIR}/setup_libfci"
-export LIBFCI_CFLAGS="${LIBFCI_CFLAGS}"
-export LIBFCI_LDFLAGS="${LIBFCI_LDFLAGS}"
-export LIBFCI_LIBS="${LIBFCI_LIBS}"
-export CP_DFLAGS="\${CP_DFLAGS} -D__LIBFCI"
-export CP_CFLAGS="\${CP_CFLAGS} ${LIBFCI_CFLAGS}"
-export CP_LDFLAGS="\${CP_LDFLAGS} ${LIBFCI_LDFLAGS}"
-export CP_LIBS="${LIBFCI_LIBS} \${CP_LIBS}"
-export LIBFCI_ROOT="${pkg_install_dir}"
-EOF
   filter_setup "${BUILDDIR}/setup_libfci" "${SETUPFILE}"
 fi
 

tools/toolchain/scripts/stage7/install_stage7.sh

@@ -8,6 +8,7 @@
 ./scripts/stage7/install_spglib.sh
 ./scripts/stage7/install_libvori.sh
 ./scripts/stage7/install_libsmeagol.sh
+./scripts/stage7/install_libfci.sh
 ./scripts/stage7/install_fmt.sh
 
 #EOF

tools/toolchain/scripts/stage8/install_stage8.sh

@@ -9,7 +9,6 @@
 ./scripts/stage8/install_spfft.sh
 ./scripts/stage8/install_spla.sh
 ./scripts/stage8/install_sirius.sh
-./scripts/stage8/install_libfci.sh
 ./scripts/stage8/install_trexio.sh
 ./scripts/stage8/install_mcl.sh
 #EOF