From fe07ba5a00bef36afcbcd33afc2309a2fd291759 Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Fri, 20 Feb 2026 15:50:32 +0100
Subject: [PATCH] Replace the unreliable ldd by ldconfig

to detect all library paths needed by the CP2K binary
- Pin ninja version after removing the package from the base image installation
- Update Rocky Linux version from 9.3 to 10 (latest)
- Remove CMake cleaning step, because it causes that CP2K is always recompiled from scratch which is a feature already covered by the --rebuild_cp2k flag on user request
- Move back from lscpu to nproc, because lscpu provides always a host view also within containers whereas nproc shows the container-visible CPUs (cgroup limits)
---
 make_cp2k.sh                                  | 105 ++++++++++--------
 .../docker/Dockerfile.test_spack_openmpi-psmp |   4 +
 tools/docker/Dockerfile.test_spack_psmp       |   4 +
 tools/docker/Dockerfile.test_spack_psmp-4x2   |   4 +
 tools/docker/Dockerfile.test_spack_psmp-P100  |   4 +
 .../docker/Dockerfile.test_spack_psmp-fedora  |   4 +
 tools/docker/Dockerfile.test_spack_psmp-gcc10 |   4 +
 tools/docker/Dockerfile.test_spack_psmp-gcc11 |   4 +
 tools/docker/Dockerfile.test_spack_psmp-gcc12 |   4 +
 tools/docker/Dockerfile.test_spack_psmp-gcc14 |   4 +
 tools/docker/Dockerfile.test_spack_psmp-gcc15 |   4 +
 .../Dockerfile.test_spack_psmp-opensuse       |   4 +
 .../docker/Dockerfile.test_spack_psmp-rawhide |   4 +
 .../Dockerfile.test_spack_psmp-rockylinux     |  24 ++--
 tools/docker/Dockerfile.test_spack_ssmp       |   4 +
 tools/docker/Dockerfile.test_spack_ssmp-P100  |   4 +
 .../docker/Dockerfile.test_spack_ssmp-rawhide |   4 +
 .../docker/Dockerfile.test_spack_ssmp-static  |   4 +
 tools/docker/generate_dockerfiles.py          |  23 ++--
 tools/spack/cp2k_deps_psmp.yaml               |   2 +-
 tools/spack/cp2k_deps_ssmp-static.yaml        |   2 +-
 tools/spack/cp2k_deps_ssmp.yaml               |   2 +-
 22 files changed, 150 insertions(+), 72 deletions(-)

diff --git a/make_cp2k.sh b/make_cp2k.sh
index 797690a688..db68caf69e 100755
--- a/make_cp2k.sh
+++ b/make_cp2k.sh
@@ -144,8 +144,8 @@ HAS_PODMAN="no"
 HELP="no"
 INSTALL_MESSAGE="NEVER"
 MPI_MODE="mpich"
-if command -v lscpu &> /dev/null; then
-  MAX_PROCS="$(lscpu -p=Core,Socket | grep -v '#' | sort -u | wc -l)"
+if command -v nproc &> /dev/null; then
+  MAX_PROCS=$(nproc)
   NUM_PROCS=${NUM_PROCS:-${MAX_PROCS}}
 else
   MAX_PROCS=-1
@@ -242,6 +242,8 @@ while [[ $# -gt 0 ]]; do
                 SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}"
                 ;;
               deepmd | libtorch)
+                CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DEEPMD=${ON_OFF}"
+                CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBTORCH=${ON_OFF}"
                 SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}kit@/ ${SUBST}"
                 SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}"
                 ;;
@@ -264,6 +266,8 @@ while [[ $# -gt 0 ]]; do
                 SED_PATTERN_LIST+=" -e '/\s*-\s+\"mimic-mcl@/ ${SUBST}"
                 ;;
               openpmd | adios2)
+                CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_ADIOS2=${ON_OFF}"
+                CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_OPENPMD=${ON_OFF}"
                 SED_PATTERN_LIST+=" -e '/\s*-\s+\"adios2@/ ${SUBST}"
                 SED_PATTERN_LIST+=" -e '/\s*-\s+\"openpmd-api@/ ${SUBST}"
                 ;;
@@ -273,8 +277,8 @@ while [[ $# -gt 0 ]]; do
             esac
             ;;
           libvdwxc | spfft | spla | sirius)
-            echo "WARNING: You've enabled or disabled one of libvdwxc/spfft/spla/sirius, so"
-            echo "         the rest packages of them will also be enabled or disabled!"
+            echo "WARNING: You have enabled or disabled one of the packages libvdwxc, spfft, spla, sirius"
+            echo "         which means that the other packages will also be enabled or disabled"
             CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBVDWXC=${ON_OFF} -DCP2K_USE_SpFFT=${ON_OFF}"
             CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_SPLA=${ON_OFF} -DCP2K_USE_SIRIUS=${ON_OFF}"
             SED_PATTERN_LIST+=" -e '/\s*-\s+\"libvdwxc@/ ${SUBST}"
@@ -775,14 +779,14 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
   if [[ "${DISABLE_LOCAL_CACHE}" == "no" ]]; then
     export SPACK_CACHE=${SPACK_CACHE:-"s3://spack-cache --s3-endpoint-url=http://localhost:9000"}
     echo "SPACK_CACHE = \"${SPACK_CACHE}\""
-  fi
-  spack mirror list
-  if ! spack mirror list | grep -q "local-cache"; then
-    echo "Setting up local spack cache"
-    if ((VERBOSE > 0)); then
-      "${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh
-    else
-      "${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh &> /dev/null
+    spack mirror list
+    if ! spack mirror list | grep -q "local-cache"; then
+      echo "Setting up local spack cache"
+      if ((VERBOSE > 0)); then
+        "${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh
+      else
+        "${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh &> /dev/null
+      fi
     fi
   else
     echo "INFO: A local Spack cache is NOT used"
@@ -824,10 +828,12 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
   fi
 
   # Find all compilers
+  echo "Searching for GCC compilers"
   if ! spack compiler find &> /dev/null; then
     echo "ERROR: The compiler detection of spack failed"
     ${EXIT_CMD} 1
   fi
+  spack compiler list
 
   # Retrieve the newest compiler version found by spack
   GCC_VERSION_NEWEST="$(spack compilers | awk '/gcc/ {print $2}' | sort -V | tail -n 1)"
@@ -1133,10 +1139,6 @@ if ((EXIT_CODE != 0)); then
   ${EXIT_CMD} "${EXIT_CODE}"
 fi
 
-# Clean cached files in build directory after installation
-echo -e '\n*** Cleaning cached files in build directory after installation ***\n'
-cmake --build "${CMAKE_BUILD_PATH}" --target clean > /dev/null 2>&1
-
 # Collect and compress all log files when building within a container
 if [[ "${IN_CONTAINER}" == "yes" ]]; then
   if ! cat "${CMAKE_BUILD_PATH}"/cmake.log \
@@ -1151,43 +1153,51 @@ fi
 # Cut extension from the CP2K version (e.g. ssmp-static -> ssmp)
 export VERSION=${CP2K_VERSION%%-*}
 
-# Add CP2K lib folder to library search path
-LD_LIBRARY_PATH="${INSTALL_PREFIX}/lib:${LD_LIBRARY_PATH}"
+# Add CP2K lib folder to the LD_LIBRARY_PATH
+export LD_LIBRARY_PATH="${INSTALL_PREFIX}/lib:${LD_LIBRARY_PATH}"
 
-# Retrieve paths to "hidden" libraries
-echo -e "\nLD_LIBRARY_PATH = \"${LD_LIBRARY_PATH}\""
-if ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -qE '\s=>\snot found'; then
-  echo -e "\n*** Some libraries referenced by the CP2K binary are NOT found:"
-  ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -E '\s=>\snot found' | sort | uniq
-  echo -e "\n*** Trying to update the LD_LIBRARY_PATH\n"
-  # Assemble all search paths for libraries
-  SEARCH_PATHS="${SPACK_ROOT}/opt/spack/view ${INSTALL_PREFIX}/lib"
-  # Search for missing libraries
-  for libname in $(ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -E '\s=>\snot found' | awk '{print $1}' | sort | uniq); do
+# Assemble search paths for libraries
+search_paths="${SPACK_ROOT}/opt/spack/view ${INSTALL_PREFIX}/lib"
+
+# Retrieve paths to all libraries needed by the CP2k binary
+for library in $(readelf -d "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" | awk '/NEEDED/{print $5}' | tr -d '[]'); do
+  # Search for missing library path
+  if ! ldconfig -p | grep -qE "/${library}$"; then
     # shellcheck disable=SC2086
-    library=$(find -L ${SEARCH_PATHS} -name "${libname}" | tail -n 1)
-    library_path="$(dirname "${library}")"
-    if [[ -n "${library_path}" ]]; then
+    library_with_path=$(find -L ${search_paths} -name "${library}" | tail -n 1)
+    if [[ -n "${library_with_path}" ]]; then
+      library_path="$(dirname "${library_with_path}")"
       case ":${LD_LIBRARY_PATH}:" in
         *":${library_path}:"*)
-          echo "The library path ${library_path} is already present ... skipping"
+          ((VERBOSE > 1)) && echo "The library path ${library_path} is already present ... skipping"
           ;;
         *)
           LD_LIBRARY_PATH="${LD_LIBRARY_PATH:+${LD_LIBRARY_PATH}:}${library_path}"
-          echo "The library path ${library_path} was appended to LD_LIBRARY_PATH"
+          ((VERBOSE > 0)) && echo "The library path ${library_path} was appended to LD_LIBRARY_PATH"
           ;;
       esac
     fi
-  done
-  if ! ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -qE '\s=>\snot found'; then
-    echo -e "\n*** The update of the LD_LIBRARY_PATH was successful"
-    echo -e "\nLD_LIBRARY_PATH = \"${LD_LIBRARY_PATH}\""
-  else
-    echo -e "\n*** WARNING: The update of the LD_LIBRARY_PATH was NOT successful"
-    echo -e "\n*** The following libraries were NOT found:"
-    ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -E '\s=>\snot found' | sort | uniq
   fi
+done
+export LD_LIBRARY_PATH
+echo -e "\nLD_LIBRARY_PATH = \"${LD_LIBRARY_PATH}\""
+
+# Create an ld configuration file for CP2K because LD_LIBRARY_PATH is fragile
+if [[ "${IN_CONTAINER}" == "yes" ]]; then
+  CP2K_LD_CONF_FILE="/etc/ld.so.conf.d/cp2k.conf"
+else
+  CP2K_LD_CONF_FILE="${INSTALL_PREFIX}/bin/cp2k.conf"
 fi
+
+# Either read LD_LIBRARY_PATH from an existing configuration file or write a new one
+if [[ -f "${CP2K_LD_CONF_FILE}" ]]; then
+  # Load LD_LIBRARY_PATH from an existing configuration file
+  LD_LIBRARY_PATH="$(grep -E '^/' "${CP2K_LD_CONF_FILE}" | paste -sd ':' -)"
+else
+  # Write LD_LIBRARY_PATH to a new configuration file
+  echo "${LD_LIBRARY_PATH}" | tr ':' '\n' | grep '^/' > "${CP2K_LD_CONF_FILE}"
+fi
+
 export LD_LIBRARY_PATH
 
 # Create links to CP2K binaries
@@ -1231,7 +1241,7 @@ ulimit -c 0 -s unlimited
 export PATH=${INSTALL_PREFIX}/bin:${PATH}
 export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}
 export OMP_NUM_THREADS=\${OMP_NUM_THREADS:-8}
-export OMP_STACKSIZE=64M
+export OMP_STACKSIZE=256M
 ${OMPI_VARS}
 exec "\$@"
 ***
@@ -1255,16 +1265,21 @@ if [[ "${RUN_TEST}" == "yes" ]]; then
   fi
 else
   if [[ "${IN_CONTAINER}" == "yes" ]]; then
+    if ((CUDA_ARCH > 0)); then
+      DEVICE_FLAG=" --device nvidia.com/gpu=all"
+    else
+      DEVICE_FLAG=""
+    fi
     echo ""
     echo "*** A regression test run can be launched with"
-    echo "    podman run -it --rm <IMAGE ID> run_tests"
+    echo "    podman run -it${DEVICE_FLAG} --rm <IMAGE ID> run_tests"
     echo ""
     if [[ "${VERSION}" == "ssmp" ]]; then
       echo "*** A CP2K run using 8 OpenMP threads (default) can be launched with"
-      echo "    podman run -it --rm <IMAGE ID> cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp"
+      echo "    podman run -it${DEVICE_FLAG} --rm <IMAGE ID> cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp"
     else
       echo "*** An MPI-parallel CP2K run using 2 OpenMP threads for each of the 4 MPI ranks can be launched with"
-      echo "    podman run -it --rm <IMAGE ID> mpiexec -n 4 ${ENV_VAR_FLAG} OMP_NUM_THREADS=2 cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp"
+      echo "    podman run -it${DEVICE_FLAG} --rm <IMAGE ID> mpiexec -n 4 ${ENV_VAR_FLAG} OMP_NUM_THREADS=2 cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp"
     fi
     echo ""
   else
diff --git a/tools/docker/Dockerfile.test_spack_openmpi-psmp b/tools/docker/Dockerfile.test_spack_openmpi-psmp
index 596ae9e696..d7a0b876d1 100644
--- a/tools/docker/Dockerfile.test_spack_openmpi-psmp
+++ b/tools/docker/Dockerfile.test_spack_openmpi-psmp
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp b/tools/docker/Dockerfile.test_spack_psmp
index dc7166fe19..fc67298b1d 100644
--- a/tools/docker/Dockerfile.test_spack_psmp
+++ b/tools/docker/Dockerfile.test_spack_psmp
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-4x2 b/tools/docker/Dockerfile.test_spack_psmp-4x2
index f35731fde3..07796ca0f9 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-4x2
+++ b/tools/docker/Dockerfile.test_spack_psmp-4x2
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests --mpiranks=4 --ompthreads=2
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-P100 b/tools/docker/Dockerfile.test_spack_psmp-P100
index 43ee76f95d..ee27b78c4a 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-P100
+++ b/tools/docker/Dockerfile.test_spack_psmp-P100
@@ -86,6 +86,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests --keepalive
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-fedora b/tools/docker/Dockerfile.test_spack_psmp-fedora
index e918142b97..57ebb4b7eb 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-fedora
+++ b/tools/docker/Dockerfile.test_spack_psmp-fedora
@@ -63,6 +63,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc10 b/tools/docker/Dockerfile.test_spack_psmp-gcc10
index 97128cda74..71049914e9 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-gcc10
+++ b/tools/docker/Dockerfile.test_spack_psmp-gcc10
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc11 b/tools/docker/Dockerfile.test_spack_psmp-gcc11
index cd71b79f5f..ade6869220 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-gcc11
+++ b/tools/docker/Dockerfile.test_spack_psmp-gcc11
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc12 b/tools/docker/Dockerfile.test_spack_psmp-gcc12
index 479ed3e1ca..9783fde3ee 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-gcc12
+++ b/tools/docker/Dockerfile.test_spack_psmp-gcc12
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc14 b/tools/docker/Dockerfile.test_spack_psmp-gcc14
index d86cbd7fcf..740dcad3f1 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-gcc14
+++ b/tools/docker/Dockerfile.test_spack_psmp-gcc14
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc15 b/tools/docker/Dockerfile.test_spack_psmp-gcc15
index 85897eed97..0eb2e52f31 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-gcc15
+++ b/tools/docker/Dockerfile.test_spack_psmp-gcc15
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-opensuse b/tools/docker/Dockerfile.test_spack_psmp-opensuse
index 9cb7bd57c4..c5bd85bab7 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-opensuse
+++ b/tools/docker/Dockerfile.test_spack_psmp-opensuse
@@ -75,6 +75,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-rawhide b/tools/docker/Dockerfile.test_spack_psmp-rawhide
index a4027b3e07..1de1e142ca 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-rawhide
+++ b/tools/docker/Dockerfile.test_spack_psmp-rawhide
@@ -63,6 +63,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_psmp-rockylinux b/tools/docker/Dockerfile.test_spack_psmp-rockylinux
index 6ff1c3aa0a..507546aeba 100644
--- a/tools/docker/Dockerfile.test_spack_psmp-rockylinux
+++ b/tools/docker/Dockerfile.test_spack_psmp-rockylinux
@@ -3,7 +3,7 @@
 # Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.test_spack_psmp-rockylinux ../../
 #
 
-ARG BASE_IMAGE="rockylinux:9.3"
+ARG BASE_IMAGE="docker.io/rockylinux/rockylinux:10"
 
 ###### Stage 1: Build CP2K ######
 
@@ -18,9 +18,9 @@ RUN dnf -y install dnf-plugins-core && \
     libtool \
     openssl-devel \
     patch \
-    python3.11 \
-    python3.11-devel \
-    python3.11-pip \
+    python3 \
+    python3-devel \
+    python3-pip \
     unzip \
     wget \
     xz \
@@ -28,8 +28,6 @@ RUN dnf -y install dnf-plugins-core && \
     zlib-static \
     && dnf clean -q all
 
-RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
-
 ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
 
 # Copy CP2K repository into container
@@ -38,10 +36,10 @@ COPY . cp2k/
 
 # Build CP2K dependencies
 WORKDIR /opt/cp2k
-RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 11 -mpi mpich -ue -df libxsmm -ef openpmd
+RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 14 -mpi mpich -ue -df libxsmm -ef openpmd
 
 # Build and install CP2K
-RUN ./make_cp2k.sh -cv psmp -gv 11 -gpu none -mpi mpich -df libxsmm -ef openpmd
+RUN ./make_cp2k.sh -cv psmp -gv 14 -gpu none -mpi mpich -df libxsmm -ef openpmd
 
 ###### Stage 2: Install CP2K ######
 
@@ -50,12 +48,10 @@ FROM "${BASE_IMAGE}" AS install_cp2k
 RUN dnf -y install dnf-plugins-core && \
     dnf --enablerepo=crb -qy install \
     gcc gcc-c++ gcc-fortran \
-    python3.11 \
-    python3.11-pip \
+    python3 \
+    python3-pip \
     && dnf clean -q all
 
-RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
-
 WORKDIR /opt/cp2k
 
 # Install CP2K dependencies built with spack
@@ -71,6 +67,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_ssmp b/tools/docker/Dockerfile.test_spack_ssmp
index 89d6758b2a..bcebf39907 100644
--- a/tools/docker/Dockerfile.test_spack_ssmp
+++ b/tools/docker/Dockerfile.test_spack_ssmp
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_ssmp-P100 b/tools/docker/Dockerfile.test_spack_ssmp-P100
index 24cc45da62..074c5de34f 100644
--- a/tools/docker/Dockerfile.test_spack_ssmp-P100
+++ b/tools/docker/Dockerfile.test_spack_ssmp-P100
@@ -86,6 +86,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests --keepalive
 
diff --git a/tools/docker/Dockerfile.test_spack_ssmp-rawhide b/tools/docker/Dockerfile.test_spack_ssmp-rawhide
index 8e6248cca4..d4d864a6d7 100644
--- a/tools/docker/Dockerfile.test_spack_ssmp-rawhide
+++ b/tools/docker/Dockerfile.test_spack_ssmp-rawhide
@@ -63,6 +63,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/Dockerfile.test_spack_ssmp-static b/tools/docker/Dockerfile.test_spack_ssmp-static
index 3a8a40716b..48eb5a6c26 100644
--- a/tools/docker/Dockerfile.test_spack_ssmp-static
+++ b/tools/docker/Dockerfile.test_spack_ssmp-static
@@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
 
diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py
index 4fe7073561..2de6494747 100755
--- a/tools/docker/generate_dockerfiles.py
+++ b/tools/docker/generate_dockerfiles.py
@@ -121,8 +121,8 @@ def main() -> None:
             install_cp2k_spack(
                 "psmp",
                 mpi_mode="mpich",
-                base_image="rockylinux:9.3",
-                gcc_version=11,
+                base_image="docker.io/rockylinux/rockylinux:10",
+                gcc_version=14,
                 feature_flags="-df libxsmm -ef openpmd",
             )
         )
@@ -673,7 +673,6 @@ def install_cp2k_spack(
     elif "opensuse/leap" in base_image:
         gcc_compilers = f"gcc gcc{gcc_version} gcc-c++ gcc{gcc_version}-c++ gcc-fortran gcc{gcc_version}-fortran"
     elif "rockylinux" in base_image:
-        # Rockylinux provides only GCC 11
         gcc_compilers = f"gcc gcc-c++ gcc-fortran"
     else:
         gcc_compilers = f"g++ g++-{gcc_version} gcc gcc-{gcc_version} gfortran gfortran-{gcc_version}"
@@ -727,6 +726,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
 # Run CP2K regression test
 RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests {testopts}
 
@@ -810,17 +813,15 @@ RUN dnf -y install dnf-plugins-core && \
     libtool \
     openssl-devel \
     patch \
-    python3.11 \
-    python3.11-devel \
-    python3.11-pip \
+    python3 \
+    python3-devel \
+    python3-pip \
     unzip \
     wget \
     xz \
     zlib-devel \
     zlib-static \
     && dnf clean -q all
-
-RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
 """
         elif "ubuntu" in base_image:
             output += rf"""
@@ -890,11 +891,9 @@ RUN ln -sf /usr/bin/python3.11 /usr/local/bin/python3 && \
 RUN dnf -y install dnf-plugins-core && \
     dnf --enablerepo=crb -qy install \
     {gcc_compilers} \
-    python3.11 \
-    python3.11-pip \
+    python3 \
+    python3-pip \
     && dnf clean -q all
-
-RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
 """
         elif "ubuntu" in base_image:
             output += rf"""
diff --git a/tools/spack/cp2k_deps_psmp.yaml b/tools/spack/cp2k_deps_psmp.yaml
index 594bb93cbf..d102587eb5 100644
--- a/tools/spack/cp2k_deps_psmp.yaml
+++ b/tools/spack/cp2k_deps_psmp.yaml
@@ -168,7 +168,7 @@ spack:
     - "gcc@10:"
     - "gmake@4.2:"
     - "mpich@4.3.2"
-    - "ninja@1.10:"
+    - "ninja@1.13"
 #   - "openmpi@5.0.9"
     - "python@3.11:"
     # CP2K
diff --git a/tools/spack/cp2k_deps_ssmp-static.yaml b/tools/spack/cp2k_deps_ssmp-static.yaml
index 59e584ee25..4fce63ea3f 100644
--- a/tools/spack/cp2k_deps_ssmp-static.yaml
+++ b/tools/spack/cp2k_deps_ssmp-static.yaml
@@ -95,7 +95,7 @@ spack:
     - "cmake@3.27:"
     - "gcc@10:"
     - "gmake@4.2:"
-    - "ninja@1.10:"
+    - "ninja@1.13"
     - "python@3.11:"
     # CP2K
     - "dbcsr@2.9.1"
diff --git a/tools/spack/cp2k_deps_ssmp.yaml b/tools/spack/cp2k_deps_ssmp.yaml
index c0574c1b70..66fdd4656e 100644
--- a/tools/spack/cp2k_deps_ssmp.yaml
+++ b/tools/spack/cp2k_deps_ssmp.yaml
@@ -108,7 +108,7 @@ spack:
     - "cmake@3.27:"
     - "gcc@10:"
     - "gmake@4.2:"
-    - "ninja@1.10:"
+    - "ninja@1.13"
     - "python@3.11:"
     # CP2K
     - "dbcsr@2.9.1"