Add CMake support for libsmeagol

CMakeLists.txt

@@ -119,6 +119,7 @@ option(
   "Use DLA-Future for Cholesky decompositions and the solution of eigenvalue problems"
   OFF)
 option(CP2K_USE_LIBXSMM "Use libxsmm for small gemms" OFF)
+option(CP2K_USE_LIBSMEAGOL "Enable libsmeagol support" OFF)
 # option(CP2K_USE_LIBGRPP "Use libgrpp" OFF)
 option(BUILD_SHARED_LIBS "Build cp2k shared library" ON)
 option(
@@ -671,6 +672,10 @@ if(CP2K_USE_SPGLIB)
   find_package(Spglib CONFIG REQUIRED)
 endif()
 
+if(CP2K_USE_LIBSMEAGOL)
+  find_package(libsmeagol REQUIRED)
+endif()
+
 if(CP2K_USE_SPLA)
   find_package(SPLA REQUIRED)
   get_target_property(SPLA_INCLUDE_DIRS SPLA::spla
@@ -860,6 +865,12 @@ if(CP2K_USE_DFTD4)
   )
 endif()
 
+if(CP2K_USE_LIBSMEAGOL)
+  message(" - LIBSMEAGOL :\n"
+          "   - include directories :  ${CP2K_LIBSMEAGOL_INCLUDE_DIRS}\n"
+          "   - libraries           :  ${CP2K_LIBSMEAGOL_LINK_LIBRARIES}\n\n")
+endif()
+
 if(CP2K_USE_SIRIUS)
   message(" - SIRIUS")
 endif()
@@ -916,6 +927,10 @@ if(NOT CP2K_USE_SPGLIB)
   message("   - SPGLIB")
 endif()
 
+if(NOT CP2K_USE_LIBSMEAGOL)
+  message("   - libSMEAGOL")
+endif()
+
 if(NOT CP2K_USE_COSMA)
   message("   - COSMA")
 endif()

cmake/modules/Findlibsmeagol.cmake

@@ -0,0 +1,40 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+# Copyright (c) 2025- ETH Zurich
+#
+# author: Rocco Meli
+
+include(FindPackageHandleStandardArgs)
+include(cp2k_utils)
+
+cp2k_find_libraries(LIBSMEAGOL "smeagol")
+cp2k_include_dirs(LIBSMEAGOL "negfmod.mod")
+
+if(CP2K_LIBSMEAGOL_INCLUDE_DIRS)
+  find_package_handle_standard_args(
+    libsmeagol DEFAULT_MSG CP2K_LIBSMEAGOL_LINK_LIBRARIES
+    CP2K_LIBSMEAGOL_INCLUDE_DIRS)
+else()
+  find_package_handle_standard_args(libsmeagol DEFAULT_MSG
+                                    CP2K_LIBSMEAGOL_LINK_LIBRARIES)
+endif()
+
+if(NOT TARGET cp2k::libsmeagol::smeagol)
+  add_library(cp2k::libsmeagol::smeagol INTERFACE IMPORTED)
+  set_target_properties(
+    cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_LINK_LIBRARIES
+                                         "${CP2K_LIBSMEAGOL_LINK_LIBRARIES}")
+  if(CP2K_LIBSMEAGOL_INCLUDE_DIRS)
+    set_target_properties(
+      cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                                           "${CP2K_LIBSMEAGOL_INCLUDE_DIRS}")
+  endif()
+endif()
+
+mark_as_advanced(CP2K_LIBSMEAGOL_ROOT CP2K_LIBSMEAGOL_INCLUDE_DIRS
+                 CP2K_LIBSMEAGOL_LINK_LIBRARIES CP2K_LIBSMEAGOL_LIBRARIES)

src/CMakeLists.txt

@@ -1608,6 +1608,7 @@ target_link_libraries(
     $<$<BOOL:${CP2K_USE_SIRIUS}>:sirius::sirius>
     $<$<BOOL:${CP2K_USE_VORI}>:cp2k::VORI::vori>
     $<$<BOOL:${CP2K_USE_SPGLIB}>:Spglib::symspg>
+    $<$<BOOL:${CP2K_USE_LIBSMEAGOL}>:cp2k::libsmeagol::smeagol>
     $<$<BOOL:${CP2K_USE_LIBXC}>:cp2k::Libxc::xc>
     $<$<BOOL:${CP2K_USE_ELPA}>:cp2k::ELPA::elpa>
     $<$<BOOL:${CP2K_USE_PLUMED}>:cp2k::plumed::plumed>
@@ -1649,6 +1650,7 @@ target_compile_definitions(
     $<$<BOOL:${CP2K_USE_MAXWELL}>:__LIBMAXWELL>
     $<$<BOOL:${CP2K_USE_VORI}>:__LIBVORI>
     $<$<BOOL:${CP2K_USE_SPGLIB}>:__SPGLIB>
+    $<$<BOOL:${CP2K_USE_LIBSMEAGOL}>:__SMEAGOL>
     $<$<BOOL:${CP2K_USE_DFTD4}>:__DFTD4>
     $<$<BOOL:${CP2K_USE_SIRIUS}>:__SIRIUS>
     $<$<BOOL:${CP2K_USE_SPLA}>:__SPLA>

tools/docker/Dockerfile.test_psmp

@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --with-gcc=system \
+    --with-libsmeagol \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

tools/docker/Dockerfile.test_spack

@@ -42,7 +42,7 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
 
 # Install a recent developer version of Spack.
 WORKDIR /opt/spack
-ARG SPACK_VERSION=56495a8cd81640302a9d3a22249ce42bc4698a38
+ARG SPACK_VERSION=0f54995e53d48095a30f1d0203e4f9bdb95e29fa
 RUN git init --quiet && \
     git remote add origin https://github.com/spack/spack.git && \
     git fetch --quiet --depth 1 origin ${SPACK_VERSION} --no-tags && \

tools/docker/generate_dockerfiles.py

@@ -17,8 +17,11 @@ def main() -> None:
     for version in "sdbg", "ssmp", "pdbg", "psmp":
         with OutputFile(f"Dockerfile.test_{version}", args.check) as f:
             if version in ("ssmp", "psmp"):
+                kwargs = {}
+                if version == "psmp":
+                    kwargs = {"with_libsmeagol": ""}
                 # Use ssmp/psmp as guinea pigs
-                f.write(toolchain_full(with_dbcsr=True))
+                f.write(toolchain_full(with_dbcsr=True, **kwargs))
                 f.write(install_dbcsr("toolchain", version))
                 f.write(regtest_cmake("toolchain", version))
             else:
@@ -850,7 +853,7 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
 
 # Install a recent developer version of Spack.
 WORKDIR /opt/spack
-ARG SPACK_VERSION=56495a8cd81640302a9d3a22249ce42bc4698a38
+ARG SPACK_VERSION=0f54995e53d48095a30f1d0203e4f9bdb95e29fa
 RUN git init --quiet && \
     git remote add origin https://github.com/spack/spack.git && \
     git fetch --quiet --depth 1 origin ${{SPACK_VERSION}} --no-tags && \

tools/docker/scripts/build_cp2k_cmake.sh

@@ -85,6 +85,7 @@ if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
     -DCP2K_USE_LIBTORCH=OFF \
     -DCP2K_USE_DLAF=ON \
     -DCP2K_USE_DFTD4=ON \
+    -DCP2K_USE_LIBSMEAGOL=OFF \
     .. |& tee ./cmake.log
   CMAKE_EXIT_CODE=$?
 
@@ -144,6 +145,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
     -DCP2K_USE_ELPA=ON \
     -DCP2K_USE_FFTW3=ON \
     -DCP2K_USE_LIBINT2=ON \
+    -DCP2K_USE_LIBSMEAGOL=ON \
     -DCP2K_USE_LIBTORCH=ON \
     -DCP2K_USE_LIBXC=ON \
     -DCP2K_USE_LIBXSMM=ON \

tools/spack/cp2k-dependencies.yaml

@@ -19,6 +19,7 @@ spack:
     - "libvori@220621"
     - "spla@1.6.1 +fortran"
     - "dftd4@3.6.0 build_system=cmake"
+    # - "libsmeagol@1.2"
    # Unfortunately, ScaLAPACK 2.2.1 has not yet been packaged by Spack.
    # https://github.com/Reference-ScaLAPACK/scalapack/tree/v2.2.1
    # which contains https://github.com/Reference-ScaLAPACK/scalapack/pull/26

tools/toolchain/scripts/stage7/install_libsmeagol.sh

@@ -39,11 +39,18 @@ case "${with_libsmeagol}" in
       [ -d libsmeagol-${libsmeagol_ver} ] && rm -rf libsmeagol-${libsmeagol_ver}
       tar -xzf libsmeagol-${libsmeagol_ver}.tar.gz
       cd libsmeagol-${libsmeagol_ver}
+      if ("${FC}" --version | grep -q 'GNU'); then
+        FCFLAGS_FIX="-ffixed-form"
+        FCFLAGS_FREE="-ffree-form -ffree-line-length-none"
+      else
+        FCFLAGS_FIX=""
+        FCFLAGS_FREE=""
+      fi
       make -j $(get_nprocs) \
         FC=${MPIFC} \
         FCFLAGS="-DMPI -fallow-argument-mismatch ${FCFLAGS}" \
-        FCFLAGS_FIXEDFORM="" \
-        FCFLAGS_FREEFORM="" \
+        FCFLAGS_FIXEDFORM="${FCFLAGS_FIX}" \
+        FCFLAGS_FREEFORM="${FCFLAGS_FREE}" \
         > make.log 2>&1 || tail -n ${LOG_LINES} make.log
       # The libsmeagol makefile does not provide an install target
       [ -d ${pkg_install_dir} ] && rm -rf ${pkg_install_dir}