Search for Torch cmake config files

CMakeLists.txt

@@ -767,8 +767,11 @@ if(CP2K_USE_LIBXC)
 endif()
 
 if(CP2K_USE_LIBTORCH)
-  message("  - LIBTORCH\n" # let below line separate
-          "    - libraries: ${CP2K_LIBTORCH_LIBRARIES}\n\n")
+  message(
+    "  - LIBTORCH\n"
+    "    - extra CXX flags: ${TORCH_CXX_FLAGS} ${TORCH_VERSION}\n"
+    "    - include directories: ${TORCH_INCLUDE_DIRS}\n"
+    "    - libraries: ${TORCH_LIBRARY}\n")
 endif()
 
 if(CP2K_USE_HDF5)

ci/docker/build_cp2k_spack_psmp.Dockerfile

@@ -93,7 +93,7 @@ RUN ln -sf cp2k.psmp cp2k && \
     ln -sf cp2k.psmp cp2k_shell
 
 # Update library search path
-RUN echo "/opt/cp2k/lib\n/opt/spack/lib\n/opt/spack/lib/python3.12/site-packages/torch/lib" >/etc/ld.so.conf.d/cp2k.conf && ldconfig
+RUN echo "/opt/cp2k/lib\n/opt/spack/lib\n$(dirname $(find /opt/spack/lib -name libtorch.so))" >/etc/ld.so.conf.d/cp2k.conf && ldconfig
 
 # Create entrypoint script file
 RUN printf "#!/bin/bash\n\

cmake/cmake_cp2k.sh

@@ -54,7 +54,8 @@ if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
   CMAKE_EXIT_CODE=$?
 
 elif [[ "${PROFILE}" == "spack_all" ]] && [[ "${VERSION}" == "psmp" ]]; then
-  export Torch_DIR="/opt/spack/lib/python3.12/site-packages/torch/share/cmake/Torch"
+  Torch_DIR="$(dirname "$(find /opt/spack/lib -name TorchConfig.cmake)")"
+  export Torch_DIR
   cmake \
     -GNinja \
     -DCMAKE_BUILD_TYPE="Release" \