Simplify spack recipe for libfci (#5562)

CMakeLists.txt

@@ -837,7 +837,7 @@ if(CP2K_USE_LIBGINT)
 endif()
 
 if(CP2K_USE_LIBFCI)
-  find_package(libfci REQUIRED)
+  find_package(LibFCI REQUIRED)
 endif()
 
 # Spglib
@@ -1208,9 +1208,7 @@ if(CP2K_USE_LIBGINT)
 endif()
 
 if(CP2K_USE_LIBFCI)
-  message("  - LibFCI\n"
-          "    - Include directories: ${CP2K_LIBFCI_INCLUDE_DIRS}\n"
-          "    - Libraries: ${CP2K_LIBFCI_LINK_LIBRARIES}\n")
+  message("  - LibFCI\n" "    - Libraries: ${CP2K_LIBFCI_LINK_LIBRARIES}\n")
 endif()
 
 if(CP2K_USE_VORI)

cmake/modules/FindLibFCI.cmake

@@ -0,0 +1,37 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   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)
+
+cp2k_set_default_paths(LIBFCI "LibFCI")
+cp2k_find_libraries(LIBFCI "fci")
+
+if(CP2K_LIBFCI_INCLUDE_DIRS)
+  find_package_handle_standard_args(
+    LibFCI DEFAULT_MSG CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_INCLUDE_DIRS)
+else()
+  find_package_handle_standard_args(LibFCI DEFAULT_MSG
+                                    CP2K_LIBFCI_LINK_LIBRARIES)
+endif()
+
+if(LibFCI_FOUND)
+  if(NOT TARGET libfci::fci)
+    add_library(libfci::fci INTERFACE IMPORTED)
+    set_target_properties(
+      libfci::fci PROPERTIES INTERFACE_LINK_LIBRARIES
+                             "${CP2K_LIBFCI_LINK_LIBRARIES}")
+    if(CP2K_LIBFCI_INCLUDE_DIRS)
+      set_target_properties(
+        libfci::fci PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                               "${CP2K_LIBFCI_INCLUDE_DIRS}")
+    endif()
+  endif()
+endif()
+
+mark_as_advanced(CP2K_LIBFCI_ROOT CP2K_LIBFCI_INCLUDE_DIRS
+                 CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_LIBRARIES)

make_cp2k.sh

@@ -243,10 +243,10 @@ while [[ $# -gt 0 ]]; do
             case "${CP2K_VERSION}" in
               ssmp-static)
                 CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=ON"
-                for package in libint2 libxc libxs spglib vori tblite; do
+                for package in libfci libint2 libxc libxs spglib vori tblite; do
                   CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=ON"
                 done
-                for package in ace deepmd gauxc greenx hdf5 libfci libgint libtorch pexsi trexio; do
+                for package in ace deepmd gauxc greenx hdf5 libgint libtorch pexsi trexio; do
                   CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=OFF"
                 done
                 ;;

tools/spack/cp2k_deps_s-static.yaml

@@ -76,6 +76,10 @@ spack:
         - "+fortran"
         - "~shared"
 
+    libfci:
+      require:
+        - "~shared"
+
     libint:
       require:
         - "+fortran"

tools/spack/spack_repo/cp2k_dev/packages/libfci/package.py

@@ -19,7 +19,7 @@ class Libfci(CMakePackage):
     maintainers("mkrack")
 
     homepage = "https://github.com/DCM-Uni-Paderborn/libfci"
-    url = "https://www.cp2k.org/static/downloads/libfci-0.1.0.tar.gz"
+    url = "https://www.cp2k.org/static/downloads/libfci-0.0.0.tar.gz"
     git = "https://github.com/DCM-Uni-Paderborn/libfci.git"
 
     license("LicenseRef-Knizia-Permissive", checked_by="mkrack")
@@ -28,8 +28,7 @@ class Libfci(CMakePackage):
     version("0.1.0", sha256="63e8bd632e55f4b99dbaa3e905cdcd3c5dbc17aefdca1391b855f34a792bb29a")
 
     variant("openmp", default=True, description="Build with OpenMP parallelisation support")
-    variant("pic", default=True, description="Build position independent code")
-    variant("shared", default=False, description="Build shared libraries (otherwise static)")
+    variant("shared", default=True, description="Build shared libraries (otherwise static)")
 
     depends_on("cmake@3.16:", type="build")
     depends_on("cxx", type="build")
@@ -38,32 +37,8 @@ class Libfci(CMakePackage):
     depends_on("lapack")
 
     def cmake_args(self):
-        spec = self.spec
-
         args = [
             self.define_from_variant("LIBFCI_USE_OPENMP", "openmp"),
-            self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic"),
             self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
-            self.define("BLA_STATIC", True),
         ]
-
-        # Force BLAS manually for static linking
-        if not spec.satisfies("+shared"):
-            blas = spec["blas"]
-
-            # Get actual static libraries
-            blas_libs = []
-            for lib in blas.libs.libraries:
-                if lib.endswith(".a"):
-                    blas_libs.append(lib)
-
-            # Fallback if .a not explicitly listed
-            if not blas_libs:
-                blas_libs = blas.libs.libraries
-
-            full = blas_libs + ["-lpthread", "-lm", "-ldl"]
-
-            args.append(self.define("BLAS_LIBRARIES", ";".join(full)))
-            args.append(self.define("LAPACK_LIBRARIES", ";".join(full)))
-
         return args