Toolchain: Several tweaks and fixes

2026-07-28 06:05:29 -04:00 · 2026-02-02 19:30:54 +08:00 · 2026-02-02 19:30:54 +08:00 · e644ccc3b3
commit e644ccc3b3
parent 5d1292bd6a
47 changed files with 91 additions and 28 deletions
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@ -184,6 +184,9 @@ cmake_dependent_option(
 cmake_dependent_option(CP2K_USE_SIRIUS_NLCG "Enable nlcg method in SIRIUS" OFF
                       "CP2K_USE_SIRIUS" OFF)

+cmake_dependent_option(CP2K_USE_SpFFT "Enable spare FFT in SIRIUS" OFF
+                       "CP2K_USE_SIRIUS" OFF)
+
 cmake_dependent_option(
  CP2K_DBCSR_USE_CPU_ONLY "Disable the DBCSR accelerated backend" OFF
  "NOT CP2K_USE_ACCEL MATCHES \"OPENCL|HIP|CUDA\"" OFF)
@ -216,8 +219,7 @@ cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT
                       "Enable FFTW3 threads support" OFF "CP2K_USE_FFTW3" OFF)

 cmake_dependent_option(
-  CP2K_USE_CUSOLVER_MP
-  "Use Nvidia GPU accelerated eigensolver. Only active when CUDA is ON" OFF
+  CP2K_USE_CUSOLVER_MP "Enable cuSOLVERMp. Only active when CUDA is ON" OFF
  "CP2K_USE_ACCEL MATCHES \"CUDA\"" OFF)

 cmake_dependent_option(CP2K_USE_NVHPC OFF "Enable Nvidia NVHPC kit"
--- a/docs/technologies/libraries.md
+++ b/docs/technologies/libraries.md
@ -154,6 +154,13 @@ SIRIUS is a domain specific library for electronic structure calculations.
  <https://brehm-research.de/bqb> for more information as well as the `bqbtool` to inspect BQB
  files.

+## SpFFT (Sparse 3D FFT)
+
+- SpFFT is a 3D FFT library for sparse frequency domain data written in C++ with support for MPI,
+  OpenMP, CUDA and ROCm.
+- Pass `-DCP2K_USE_SpFFT=ON` to CMake to enable support for SpFFT.
+- See <https://github.com/eth-cscs/SpFFT> for more information.
+
 ## Torch (Machine Learning Framework needed for NequIP)

 - The C++ API of PyTorch can be downloaded from https://pytorch.org/get-started/locally/.
--- a/tools/docker/Dockerfile.build_hip_rocm_Mi100
+++ b/tools/docker/Dockerfile.build_hip_rocm_Mi100
@ -38,6 +38,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.build_hip_rocm_Mi50
+++ b/tools/docker/Dockerfile.build_hip_rocm_Mi50
@ -38,6 +38,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_aiida
+++ b/tools/docker/Dockerfile.test_aiida
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_arm64-psmp
+++ b/tools/docker/Dockerfile.test_arm64-psmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_asan-psmp
+++ b/tools/docker/Dockerfile.test_asan-psmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_ase
+++ b/tools/docker/Dockerfile.test_ase
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_conventions
+++ b/tools/docker/Dockerfile.test_conventions
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_coverage
+++ b/tools/docker/Dockerfile.test_coverage
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_cuda_A100
+++ b/tools/docker/Dockerfile.test_cuda_A100
@ -31,6 +31,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_cuda_P100
+++ b/tools/docker/Dockerfile.test_cuda_P100
@ -31,6 +31,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_cuda_V100
+++ b/tools/docker/Dockerfile.test_cuda_V100
@ -31,6 +31,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_fedora-psmp
+++ b/tools/docker/Dockerfile.test_fedora-psmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_gcc10
+++ b/tools/docker/Dockerfile.test_gcc10
@ -47,6 +47,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_gcc11
+++ b/tools/docker/Dockerfile.test_gcc11
@ -47,6 +47,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_gcc12
+++ b/tools/docker/Dockerfile.test_gcc12
@ -47,6 +47,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_gcc13
+++ b/tools/docker/Dockerfile.test_gcc13
@ -47,6 +47,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_gcc14
+++ b/tools/docker/Dockerfile.test_gcc14
@ -51,6 +51,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_gcc8
+++ b/tools/docker/Dockerfile.test_gcc8
@ -47,6 +47,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_gcc9
+++ b/tools/docker/Dockerfile.test_gcc9
@ -47,6 +47,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_generic_psmp
+++ b/tools/docker/Dockerfile.test_generic_psmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_gromacs
+++ b/tools/docker/Dockerfile.test_gromacs
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_i-pi
+++ b/tools/docker/Dockerfile.test_i-pi
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_intel-ifort-psmp
+++ b/tools/docker/Dockerfile.test_intel-ifort-psmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_intel-ifort-ssmp
+++ b/tools/docker/Dockerfile.test_intel-ifort-ssmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_intel-ifx-psmp
+++ b/tools/docker/Dockerfile.test_intel-ifx-psmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_intel-ifx-ssmp
+++ b/tools/docker/Dockerfile.test_intel-ifx-ssmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_manual
+++ b/tools/docker/Dockerfile.test_manual
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_minimal
+++ b/tools/docker/Dockerfile.test_minimal
@ -47,6 +47,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_openmpi-psmp
+++ b/tools/docker/Dockerfile.test_openmpi-psmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_pdbg
+++ b/tools/docker/Dockerfile.test_pdbg
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_performance
+++ b/tools/docker/Dockerfile.test_performance
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_performance_cuda_A100
+++ b/tools/docker/Dockerfile.test_performance_cuda_A100
@ -31,6 +31,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_performance_cuda_P100
+++ b/tools/docker/Dockerfile.test_performance_cuda_P100
@ -31,6 +31,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_performance_cuda_V100
+++ b/tools/docker/Dockerfile.test_performance_cuda_V100
@ -31,6 +31,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_phonopy
+++ b/tools/docker/Dockerfile.test_phonopy
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_psmp
+++ b/tools/docker/Dockerfile.test_psmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_psmp_4ranks
+++ b/tools/docker/Dockerfile.test_psmp_4ranks
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_sdbg
+++ b/tools/docker/Dockerfile.test_sdbg
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/Dockerfile.test_ssmp
+++ b/tools/docker/Dockerfile.test_ssmp
@ -18,6 +18,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/docker/generate_dockerfiles.py
+++ b/tools/docker/generate_dockerfiles.py
@ -519,6 +519,7 @@ COPY ./tools/toolchain/scripts/VERSION \
     ./tools/toolchain/scripts/common_vars.sh \
     ./tools/toolchain/scripts/signal_trap.sh \
     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./tools/toolchain/scripts/generate_cmake_options.sh \
     ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
--- a/tools/toolchain/install_cp2k_toolchain.sh
+++ b/tools/toolchain/install_cp2k_toolchain.sh
@ -1037,6 +1037,7 @@ write_toolchain_env ${INSTALLDIR}

 # write toolchain config
 echo "tool_list=\"${tool_list}\"" > ${INSTALLDIR}/toolchain.conf
+echo "dry_run=\"${dry_run}\"" >> ${INSTALLDIR}/toolchain.conf
 for ii in ${package_list}; do
  install_mode="$(eval echo \${with_${ii}})"
  echo "with_${ii}=\"${install_mode}\"" >> ${INSTALLDIR}/toolchain.conf
@ -1047,6 +1048,7 @@ done
 # ------------------------------------------------------------------------
 if [ "${dry_run}" = "__TRUE__" ]; then
  echo "Wrote only configuration files (--dry-run)."
+  ./scripts/generate_cmake_options.sh
 else
  echo "# Leak suppressions" > ${INSTALLDIR}/lsan.supp
  ./scripts/stage0/install_stage0.sh
--- a/tools/toolchain/scripts/generate_cmake_options.sh
+++ b/tools/toolchain/scripts/generate_cmake_options.sh
@ -22,9 +22,9 @@ CMAKE_OPTIONS="-DCMAKE_INSTALL_PREFIX=../install -DCP2K_DATA_DIR=${CP2K_ROOT}/da
 if [ -n "$(grep -- "--install-all" ${INSTALLDIR}/setup)" ]; then
  CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF"
  # Since "--install-all" can be used together with "--with-PKG=no", an extra safeguard is added here
-  for toolchain_option in $(grep -i "dontuse" ${INSTALLDIR}/toolchain.conf | cut -d'_' -f2 | cut -d'=' -f1); do
+  for toolchain_option in $(grep -i "dontuse" ${INSTALLDIR}/toolchain.conf | grep -vi "gcc" | cut -d'_' -f2 | cut -d'=' -f1); do
    if [ $(eval echo "$with_"'$toolchain_option') != "__DONTUSE__" ]; then
-      ADDED_CMAKE_OPTION=$(sed -n '/target_compile_definitions(/,/)/p' ${CP2K_ROOT}/src/CMakeLists.txt | grep -i $toolchain_option | cut -d'{' -f2 | cut -d'}' -f1 | head -n 1)
+      ADDED_CMAKE_OPTION=$(sed -n '/option(/,/)/p' ${CP2K_ROOT}/CMakeLists.txt | grep -i $toolchain_option | awk '{print $1}' | cut -d'(' -f2 | head -n 1)
      # Use "if-then" below can avoid generating empty "-D=OFF" options
      if [ -n "${ADDED_CMAKE_OPTION}" ]; then
        CMAKE_OPTIONS="${CMAKE_OPTIONS} -D${ADDED_CMAKE_OPTION}=OFF"
@ -52,18 +52,14 @@ else
  if [ "${with_fftw}" != "__DONTUSE__" ] || [ "${MATH_MODE}" = "mkl" ]; then
    CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_FFTW3=ON"
  fi
-  # When user chooses dftd4 rather than tblite in toolchain, the ADDED_CMAKE_OPTION below is set to CP2K_USE_TBLITE by mistake.
-  if [ "${with_dftd4}" != "__DONTUSE__" ] && [ "${with_tblite}" = "__DONTUSE__" ]; then
-    CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_DFTD4=ON"
-  fi
  # There is only MCL (MiMiC Communication Library) and no MiMiC that can be installed via toolchain, but if one chooses to install MCL then MiMiC should have been installed?
  if [ "${with_mcl}" != "__DONTUSE__" ]; then
    CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_MIMIC=ON"
  fi
  # Detect if any other dependencies is used and add the proper cmake option. Since "pugixml" and "gsl" are not mentioned in CMakeLists.txt, they will not be considered.
-  for toolchain_option in $(grep -vi "dontuse\|list\|cmake\|fftw\|dbcsr\|dftd4" ${INSTALLDIR}/toolchain.conf | cut -d'_' -f2 | cut -d'=' -f1); do
+  for toolchain_option in $(grep -vi "dry\|list\|dontuse\|gcc\|cmake\|fftw\|mkl\|dbcsr" ${INSTALLDIR}/toolchain.conf | cut -d'_' -f2 | cut -d'=' -f1); do
    if [ $(eval echo "$with_"'$toolchain_option') != "__DONTUSE__" ]; then
-      ADDED_CMAKE_OPTION=$(sed -n '/target_compile_definitions(/,/)/p' ${CP2K_ROOT}/src/CMakeLists.txt | grep -i $toolchain_option | cut -d'{' -f2 | cut -d'}' -f1 | head -n 1)
+      ADDED_CMAKE_OPTION=$(sed -n '/option(/,/)/p' ${CP2K_ROOT}/CMakeLists.txt | grep -i $toolchain_option | awk '{print $1}' | cut -d'(' -f2 | head -n 1)
      # Use "if-then" below can avoid generating empty "-D=ON" options
      if [ -n "${ADDED_CMAKE_OPTION}" ]; then
        CMAKE_OPTIONS="${CMAKE_OPTIONS} -D${ADDED_CMAKE_OPTION}=ON"
@ -75,9 +71,14 @@ fi
 # -------------------------
 # print out user instructions
 # -------------------------
-
-cat << EOF
-
+if [ "${dry_run}" = "__TRUE__" ]; then
+  cat << EOF
+Suggested cmake command if toolchain is built with your options: 
+  cmake .. ${CMAKE_OPTIONS}
+EOF
+else
+  echo
+  cat << EOF | tee ${ROOTDIR}/installation_guide.txt
 ========================== usage =========================
 Done! The "build" directory can now be removed.

@ -91,6 +92,10 @@ It's recommended for you to build CP2K like this after executing above command:
  make install -j $(get_nprocs)

 When completed, you can run "make clean" or delete this build directory to free up some space.
+
+For more information about available build options, see: https://manual.cp2k.org/trunk/getting-started/build-from-source.html.
+This message is saved to "installation_guide.txt".
 EOF
+fi

 #EOF
--- a/tools/toolchain/scripts/stage2/install_openblas.sh
+++ b/tools/toolchain/scripts/stage2/install_openblas.sh
@ -18,10 +18,6 @@ source "${INSTALLDIR}"/toolchain.env

 [ -f "${BUILDDIR}/setup_openblas" ] && rm "${BUILDDIR}/setup_openblas"

-OPENBLAS_CFLAGS=""
-OPENBLAS_LDFLAGS=""
-OPENBLAS_LIBS=""
-OPENBLAS_ROOT=""
 ! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
 cd "${BUILDDIR}"

@ -100,7 +96,7 @@ case "${with_openblas}" in
    OPENBLAS_ROOT="${pkg_install_dir}"
    # Prefer static library if available
    if [ -f "${pkg_install_dir}/lib/libopenblas.a" ]; then
-      OPENBLAS_LIBS="${pkg_install_dir}/lib/libopenblas.a"
+      OPENBLAS_LIBS="-l:libopenblas.a"
    else
      OPENBLAS_LIBS="-lopenblas"
    fi
@ -109,12 +105,18 @@ case "${with_openblas}" in
    echo "==================== Finding OpenBLAS from system paths ===================="
    # assume that system openblas is threaded
    check_lib -lopenblas "OpenBLAS"
-    OPENBLAS_LIBS="-lopenblas"
+    pkg_install_dir=$(
+      result=$(find_in_paths "libopenblas.a" $LIB_PATHS)
+      [ "$result" = "__FALSE__" ] && result=$(find_in_paths "libopenblas.so" $LIB_PATHS)
+      [ "$result" != "__FALSE__" ] && dirname $(dirname "$result")
+    )
+    INCLUDE_PATHS=${INCLUDE_PATHS}:"$pkg_install_dir/include"
    # detect separate omp builds
    check_lib -lopenblas_openmp 2> /dev/null && OPENBLAS_LIBS="-lopenblas_openmp"
    check_lib -lopenblas_omp 2> /dev/null && OPENBLAS_LIBS="-lopenblas_omp"
    add_include_from_paths OPENBLAS_CFLAGS "openblas_config.h" $INCLUDE_PATHS
    add_lib_from_paths OPENBLAS_LDFLAGS "libopenblas.*" $LIB_PATHS
+    OPENBLAS_LIBS="-lopenblas"
    ;;
  __DONTUSE__) ;;

--- a/tools/toolchain/scripts/stage3/install_fftw.sh
+++ b/tools/toolchain/scripts/stage3/install_fftw.sh
@ -18,9 +18,6 @@ source "${INSTALLDIR}"/toolchain.env

 [ -f "${BUILDDIR}/setup_fftw" ] && rm "${BUILDDIR}/setup_fftw"

-FFTW_CFLAGS=''
-FFTW_LDFLAGS=''
-FFTW_LIBS=''
 ! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
 cd "${BUILDDIR}"

@ -73,6 +70,12 @@ case "$with_fftw" in
    check_lib -lfftw3 "FFTW"
    check_lib -lfftw3_omp "FFTW"
    [ "${MPI_MODE}" != "no" ] && check_lib -lfftw3_mpi "FFTW"
+    pkg_install_dir=$(
+      result=$(find_in_paths "libfftw3.a" $LIB_PATHS)
+      [ "$result" = "__FALSE__" ] && result=$(find_in_paths "libfftw3.so" $LIB_PATHS)
+      [ "$result" != "__FALSE__" ] && dirname $(dirname "$result")
+    )
+    INCLUDE_PATHS=${INCLUDE_PATHS}:"$pkg_install_dir/include"
    add_include_from_paths FFTW_CFLAGS "fftw3.h" FFTW_INC ${INCLUDE_PATHS}
    add_lib_from_paths FFTW_LDFLAGS "libfftw3.*" ${LIB_PATHS}
    ;;
@ -113,8 +116,8 @@ export CP_DFLAGS="\${CP_DFLAGS} -D__FFTW3 IF_COVERAGE(IF_MPI(|-U__FFTW3)|)"
 export CP_CFLAGS="\${CP_CFLAGS} ${FFTW_CFLAGS}"
 export CP_LDFLAGS="\${CP_LDFLAGS} ${FFTW_LDFLAGS}"
 export CP_LIBS="${FFTW_LIBS} \${CP_LIBS}"
-export FFTW_ROOT=${FFTW_ROOT:-${pkg_install_dir}}
-export FFTW3_ROOT=${pkg_install_dir}
+export FFTW_ROOT="${FFTW_ROOT:-${pkg_install_dir}}"
+export FFTW3_ROOT="${FFTW_ROOT:-${pkg_install_dir}}"
 EOF
  cat "${BUILDDIR}/setup_fftw" >> $SETUPFILE
 fi
--- a/tools/toolchain/scripts/stage4/install_scalapack.sh
+++ b/tools/toolchain/scripts/stage4/install_scalapack.sh
@ -18,9 +18,6 @@ source "${INSTALLDIR}"/toolchain.env

 [ -f "${BUILDDIR}/setup_scalapack" ] && rm "${BUILDDIR}/setup_scalapack"

-SCALAPACK_CFLAGS=''
-SCALAPACK_LDFLAGS=''
-SCALAPACK_LIBS=''
 ! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
 cd "${BUILDDIR}"

@ -75,6 +72,11 @@ case "$with_scalapack" in
  __SYSTEM__)
    echo "==================== Finding ScaLAPACK from system paths ===================="
    check_lib -lscalapack "ScaLAPACK"
+    pkg_install_dir=$(
+      result=$(find_in_paths "libscalapack.a" $LIB_PATHS)
+      [ "$result" = "__FALSE__" ] && result=$(find_in_paths "libscalapack.so" $LIB_PATHS)
+      [ "$result" != "__FALSE__" ] && dirname $(dirname "$result")
+    )
    add_lib_from_paths SCALAPACK_LDFLAGS "libscalapack.*" $LIB_PATHS
    ;;
  __DONTUSE__) ;;
@ -100,7 +102,6 @@ prepend_path PKG_CONFIG_PATH "$pkg_install_dir/lib/pkgconfig"
 prepend_path CMAKE_PREFIX_PATH "$pkg_install_dir"
 export SCALAPACK_ROOT="${pkg_install_dir}"
 EOF
-    cat "${BUILDDIR}/setup_scalapack" >> $SETUPFILE
  fi
  cat << EOF >> "${BUILDDIR}/setup_scalapack"
 export SCALAPACK_LDFLAGS="${SCALAPACK_LDFLAGS}"
@ -110,6 +111,7 @@ export CP_DFLAGS="\${CP_DFLAGS} IF_MPI(-D__parallel|)"
 export CP_LDFLAGS="\${CP_LDFLAGS} IF_MPI(${SCALAPACK_LDFLAGS}|)"
 export CP_LIBS="IF_MPI(-lscalapack|) \${CP_LIBS}"
 EOF
+  cat "${BUILDDIR}/setup_scalapack" >> $SETUPFILE
 fi
 cd "${ROOTDIR}"