From 39eddeee7a0eb00817b7193f7df06dd30c058561 Mon Sep 17 00:00:00 2001
From: SY Wang <uwsy1059@qq.com>
Date: Mon, 29 Jun 2026 04:15:19 +0800
Subject: [PATCH] Toolchain: Update libxs* and DBCSR; fix CUDA/HIP package
 discovery (#5472)

---
 tools/docker/scripts/cmake_cp2k.sh            |  2 -
 tools/toolchain/build_cp2k.sh                 | 49 ++++++++++++-------
 .../toolchain/scripts/stage4/install_cosma.sh | 27 ++++++----
 .../toolchain/scripts/stage4/install_libxs.sh |  9 ++--
 .../scripts/stage4/install_libxstream.sh      | 12 +++--
 .../scripts/stage8/install_sirius.sh          |  1 +
 .../toolchain/scripts/stage9/install_dbcsr.sh | 47 +++++++-----------
 7 files changed, 81 insertions(+), 66 deletions(-)

diff --git a/tools/docker/scripts/cmake_cp2k.sh b/tools/docker/scripts/cmake_cp2k.sh
index d27c83c4ae..4bab46154c 100644
--- a/tools/docker/scripts/cmake_cp2k.sh
+++ b/tools/docker/scripts/cmake_cp2k.sh
@@ -122,7 +122,6 @@ elif [[ "${PROFILE}" == "toolchain_cuda_"* ]] && [[ "${VERSION}" == "psmp" ]]; t
   cmake \
     -GNinja \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DDBCSR_DIR="${DBCSR_CUDA_ROOT}/lib/cmake/dbcsr" \
     -DSPLA_ROOT="${SPLA_ROOT}-cuda" \
     -DCP2K_WITH_GPU="${PROFILE:15}" \
     -DCP2K_USE_ACCEL=CUDA \
@@ -150,7 +149,6 @@ elif [[ "${PROFILE}" == "toolchain_hip_"* ]] && [[ "${VERSION}" == "psmp" ]]; th
   cmake \
     -GNinja \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DDBCSR_DIR="${DBCSR_HIP_ROOT}/lib/cmake/dbcsr" \
     -DCP2K_WITH_GPU="${PROFILE:14}" \
     -DCP2K_USE_ACCEL=HIP \
     -DCP2K_USE_MPI=ON \
diff --git a/tools/toolchain/build_cp2k.sh b/tools/toolchain/build_cp2k.sh
index 0924905909..f1db9c5942 100755
--- a/tools/toolchain/build_cp2k.sh
+++ b/tools/toolchain/build_cp2k.sh
@@ -193,16 +193,26 @@ if [ ${DEBUG_BUILD} == "__TRUE__" ]; then
 fi
 if [ -n "$(grep -- "--install-all" "${TOOLCHAIN_ROOTDIR}/toolchain_settings")" ]; then
   CMAKE_OPTIONS+=" -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF"
+  # If MPI is disabled, set "CP2K_USE_MPI" to "OFF"
+  if [ "${mpi_mode}" = "no" ]; then
+    CMAKE_OPTIONS+=" -DCP2K_USE_MPI=OFF"
+  fi
+  # Some options that should be specially considered:
+  # Intel MKL includes FFTW
+  if [ "${with_fftw}" = "__DONTUSE__" ] && [ "${math_mode}" != "mkl" ]; then
+    CMAKE_OPTIONS+=" -DCP2K_USE_FFTW3=OFF"
+  fi
+  # MiMic-MCL (MiMiC Communication Library)
+  if [ "${with_mcl}" = "__DONTUSE__" ]; then
+    CMAKE_OPTIONS+=" -DCP2K_USE_MIMIC=OFF"
+  fi
   for toolchain_option in $(grep -i "dontuse" "${TOOLCHAIN_INSTALL_DIR}/toolchain.conf" |
-    grep -Evi "gcc|amd|intel" | cut -d'_' -f2 | cut -d'=' -f1); do
-    var_name="with_${toolchain_option}"
-    if [ "${!var_name}" != "__DONTUSE__" ]; then
-      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+=" -D${ADDED_CMAKE_OPTION}=OFF"
-      fi
+    grep -Evi "gcc|amd|intel|cmake|fftw|mkl|dbcsr" | cut -d'_' -f2 | cut -d'=' -f1); do
+    ADDED_CMAKE_OPTION=$(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+=" -D${ADDED_CMAKE_OPTION}=OFF"
     fi
   done
 else
@@ -215,7 +225,7 @@ else
   if [ "${with_fftw}" != "__DONTUSE__" ] || [ "${math_mode}" = "mkl" ]; then
     CMAKE_OPTIONS+=" -DCP2K_USE_FFTW3=ON"
   fi
-  # Mimic-MCL (MiMiC Communication Library)
+  # MiMic-MCL (MiMiC Communication Library)
   if [ "${with_mcl}" != "__DONTUSE__" ]; then
     CMAKE_OPTIONS+=" -DCP2K_USE_MIMIC=ON"
   fi
@@ -233,19 +243,22 @@ else
       fi
     fi
   done
-  # Additional feature of SIRIUS
-  if [ "${with_sirius}" = "__INSTALL__" ]; then
-    CMAKE_OPTIONS+=" -DCP2K_USE_SIRIUS_VCSQNM=ON"
-    if [ "${with_tblite}" != "__DONTUSE__" ]; then
-      CMAKE_OPTIONS+=" -DCP2K_USE_SIRIUS_DFTD3=ON -DCP2K_USE_SIRIUS_DFTD4=ON"
-    elif [ "${with_dftd4}" != "__DONTUSE__" ]; then
-      CMAKE_OPTIONS+=" -DCP2K_USE_SIRIUS_DFTD4=ON"
-    fi
+fi
+# Additional feature of SIRIUS
+if [ "${with_sirius}" = "__INSTALL__" ]; then
+  CMAKE_OPTIONS+=" -DCP2K_USE_SIRIUS_VCSQNM=ON"
+  if [ "${with_tblite}" != "__DONTUSE__" ]; then
+    CMAKE_OPTIONS+=" -DCP2K_USE_SIRIUS_DFTD3=ON -DCP2K_USE_SIRIUS_DFTD4=ON"
+  elif [ "${with_dftd4}" != "__DONTUSE__" ]; then
+    CMAKE_OPTIONS+=" -DCP2K_USE_SIRIUS_DFTD4=ON"
   fi
 fi
 # If GPU acceleration is used, add the option about GPU acceleration
 if [ "${ENABLE_CUDA}" = "__TRUE__" ]; then
   CMAKE_OPTIONS+=" -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=${GPU_VER}"
+  if [ "${with_cusolvermp}" != "__DONTUSE__" ]; then
+    CMAKE_OPTIONS+=" -DCP2K_USE_CUSOLVER_MP=ON"
+  fi
 elif [ "${ENABLE_HIP}" = "__TRUE__" ]; then
   CMAKE_OPTIONS+=" -DCP2K_USE_ACCEL=HIP -DCP2K_WITH_GPU=${GPU_VER}"
 elif [ "${ENABLE_OPENCL}" = "__TRUE__" ]; then
diff --git a/tools/toolchain/scripts/stage4/install_cosma.sh b/tools/toolchain/scripts/stage4/install_cosma.sh
index da89e2a5f0..c74da99c50 100755
--- a/tools/toolchain/scripts/stage4/install_cosma.sh
+++ b/tools/toolchain/scripts/stage4/install_cosma.sh
@@ -25,11 +25,11 @@ source "${INSTALLDIR}"/toolchain.env
 cd "${BUILDDIR}"
 
 # HIP-build of Tiled-MM and COSMA requires rocblas
-if [ "$with_cosma" != "__DONTUSE__" ] && [ "$ENABLE_HIP" = "__TRUE__" ]; then
+if [ "${with_cosma}" != "__DONTUSE__" ] && [ "$ENABLE_HIP" = "__TRUE__" ]; then
   check_lib -lrocblas "rocm"
 fi
 
-case "$with_cosma" in
+case "${with_cosma}" in
   __INSTALL__)
     require_env OPENBLAS_ROOT
     require_env SCALAPACK_ROOT
@@ -227,19 +227,26 @@ case "$with_cosma" in
     check_dir "${pkg_install_dir}/include"
     ;;
 esac
-if [ "$with_cosma" != "__DONTUSE__" ]; then
-  if [ "$with_cosma" != "__SYSTEM__" ]; then
+if [ "${with_cosma}" != "__DONTUSE__" ]; then
+  if [ "${with_cosma}" != "__SYSTEM__" ]; then
+    pkg_install_dir1="${pkg_install_dir}"
+    if [ "${with_cosma}" = "__INSTALL__" ]; then
+      if [ "${ENABLE_CUDA}" = "__TRUE__" ]; then
+        pkg_install_dir1="${pkg_install_dir}-cuda"
+      elif [ "${ENABLE_HIP}" = "__TRUE__" ]; then
+        pkg_install_dir1="${pkg_install_dir}-hip"
+      fi
+    fi
     cat << EOF > "${BUILDDIR}/setup_cosma"
-prepend_path LD_LIBRARY_PATH "${pkg_install_dir}/lib"
-prepend_path LD_RUN_PATH "${pkg_install_dir}/lib"
-prepend_path LIBRARY_PATH "${pkg_install_dir}/lib"
-prepend_path PKG_CONFIG_PATH "${pkg_install_dir}/lib/pkgconfig"
-prepend_path CMAKE_PREFIX_PATH "${pkg_install_dir}"
+prepend_path LD_LIBRARY_PATH "${pkg_install_dir1}/lib"
+prepend_path LD_RUN_PATH "${pkg_install_dir1}/lib"
+prepend_path LIBRARY_PATH "${pkg_install_dir1}/lib"
+prepend_path PKG_CONFIG_PATH "${pkg_install_dir1}/lib/pkgconfig"
+prepend_path CMAKE_PREFIX_PATH "${pkg_install_dir1}"
 EOF
   fi
   cat << EOF >> "${BUILDDIR}/setup_cosma"
 export COSMA_VER="${cosma_ver}"
-export COSMA_ROOT="${pkg_install_dir}"
 EOF
   filter_setup "${BUILDDIR}/setup_cosma" "${SETUPFILE}"
 
diff --git a/tools/toolchain/scripts/stage4/install_libxs.sh b/tools/toolchain/scripts/stage4/install_libxs.sh
index c9f259f396..fa4eccf05b 100755
--- a/tools/toolchain/scripts/stage4/install_libxs.sh
+++ b/tools/toolchain/scripts/stage4/install_libxs.sh
@@ -6,8 +6,8 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-libxs_ver="ee1e6ab"
-libxs_sha256="c5b64701d5c1d01b0307c9ae438d3e12408b04cf8b0f4a11e8139107b3bd82fa"
+libxs_ver="1.0.0"
+libxs_sha256="de26f50cb986a2f0e4f92c0eb489d40a44f7e4c5acd22751a6cfa2829dabd04d"
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
 source "${SCRIPT_DIR}"/signal_trap.sh
@@ -31,9 +31,8 @@ case "$with_libxs" in
       if [ -f libxs-${libxs_ver}.tar.gz ]; then
         echo "libxs-${libxs_ver}.tar.gz is found"
       else
-        download_pkg_from_urlpath "${libxs_sha256}" "${libxs_ver}" \
-          https://codeload.github.com/hfp/libxs/tar.gz \
-          "libxs-${libxs_ver}.tar.gz"
+        download_pkg_from_urlpath "${libxs_sha256}" "libxs-${libxs_ver}.tar.gz" \
+          https://github.com/hfp/libxs/releases/download/${libxs_ver}
       fi
       [ -d libxs-${libxs_ver} ] && rm -rf libxs-${libxs_ver}
       tar -xzf libxs-${libxs_ver}.tar.gz
diff --git a/tools/toolchain/scripts/stage4/install_libxstream.sh b/tools/toolchain/scripts/stage4/install_libxstream.sh
index f1f80256fa..641fd5bf90 100755
--- a/tools/toolchain/scripts/stage4/install_libxstream.sh
+++ b/tools/toolchain/scripts/stage4/install_libxstream.sh
@@ -6,8 +6,8 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-libxstream_ver="9b5d4ed"
-libxstream_sha256="77bd005aaf1d03556c32ea30b3f239d2ac09270c9adb219a82d585a82f1b6fea"
+libxstream_ver="1.0.0"
+libxstream_sha256="44a2823b12eb58b5eaf97649244b93dcf921597ceabc718053cd28e5f59260e3"
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
 source "${SCRIPT_DIR}"/signal_trap.sh
@@ -34,7 +34,13 @@ case "$with_libxstream" in
     if verify_checksums "${install_lock_file}"; then
       echo "libxstream-${libxstream_ver} is already installed, skipping it."
     else
-      retrieve_package "${libxstream_sha256}" "libxstream-${libxstream_ver}.tar.gz"
+      # retrieve_package "${libxstream_sha256}" "libxstream-${libxstream_ver}.tar.gz"
+      if [ -f libxstream-${libxstream_ver}.tar.gz ]; then
+        echo "libxstream-${libxstream_ver}.tar.gz is found"
+      else
+        download_pkg_from_urlpath "${libxstream_sha256}" "libxstream-${libxstream_ver}.tar.gz" \
+          https://github.com/hfp/libxs/releases/download/${libxstream_ver}
+      fi
       [ -d libxstream-${libxstream_ver} ] && rm -rf libxstream-${libxstream_ver}
       tar -xzf libxstream-${libxstream_ver}.tar.gz
 
diff --git a/tools/toolchain/scripts/stage8/install_sirius.sh b/tools/toolchain/scripts/stage8/install_sirius.sh
index 1e7577fb49..eed6b5f0df 100755
--- a/tools/toolchain/scripts/stage8/install_sirius.sh
+++ b/tools/toolchain/scripts/stage8/install_sirius.sh
@@ -103,6 +103,7 @@ case "$with_sirius" in
 
       if [ "$ENABLE_CUDA" = "__TRUE__" ]; then
         [ -d build-cuda ] && rm -rf "build-cuda"
+        echo "Installing from scratch into ${pkg_install_dir}/cuda"
         mkdir build-cuda
         cd build-cuda
         cmake \
diff --git a/tools/toolchain/scripts/stage9/install_dbcsr.sh b/tools/toolchain/scripts/stage9/install_dbcsr.sh
index 15c41b67a7..187e083f5c 100755
--- a/tools/toolchain/scripts/stage9/install_dbcsr.sh
+++ b/tools/toolchain/scripts/stage9/install_dbcsr.sh
@@ -6,8 +6,8 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "${SCRIPT_NAME}")/.." && pwd -P)"
 
-dbcsr_ver="4d85b72"
-dbcsr_sha256="33461c7313e432b8902c9484ec327550d01b32b1b487020d3372d0ddd19265dc"
+dbcsr_ver="2.10.0"
+dbcsr_sha256="3d897220fbb4498215331efad6905eb7744881b4cf04eb5c5fb4db7c48a56ef9"
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
 source "${SCRIPT_DIR}"/signal_trap.sh
@@ -27,12 +27,12 @@ case "${with_dbcsr}" in
     if verify_checksums "${install_lock_file}"; then
       echo "dbcsr-${dbcsr_ver} is already installed, skipping it."
     else
+      # retrieve_package "${dbcsr_sha256}" "dbcsr-${dbcsr_ver}.tar.gz"
       if [ -f dbcsr-${dbcsr_ver}.tar.gz ]; then
         echo "dbcsr-${dbcsr_ver}.tar.gz is found"
       else
-        download_pkg_from_urlpath "${dbcsr_sha256}" "${dbcsr_ver}" \
-          https://codeload.github.com/cp2k/dbcsr/tar.gz \
-          "dbcsr-${dbcsr_ver}.tar.gz"
+        download_pkg_from_urlpath "${dbcsr_sha256}" "dbcsr-${dbcsr_ver}.tar.gz" \
+          https://github.com/cp2k/dbcsr/releases/download/v${dbcsr_ver}
       fi
       echo "Installing from scratch into ${pkg_install_dir}"
       [ -d dbcsr-${dbcsr_ver} ] && rm -rf dbcsr-${dbcsr_ver}
@@ -45,30 +45,18 @@ case "${with_dbcsr}" in
           sed -i "s/    H100)/    H100\\n    GB10)/" CMakeLists.txt
           sed -i "/  set(GPU_ARCH_NUMBER_H100 90)/a\\  set(GPU_ARCH_NUMBER_GB10 121)" CMakeLists.txt
           cp src/acc/libsmm_acc/parameters/parameters_H100.json \
-            src/acc/libsmm_acc/parameters/parameters_GB10.json 2> /dev/null || true
+            src/acc/libsmm_acc/parameters/parameters_GB10.json
         fi
       fi
-      # Locate fypp (GitHub tarballs lack submodules).
-      FYPP_EXE=""
-      if [ -x "${ROOTDIR}/../../tools/build_utils/fypp" ]; then
-        FYPP_EXE="${ROOTDIR}/../../tools/build_utils/fypp"
-      elif [ -x "${SCRIPT_DIR}/fypp" ]; then
-        FYPP_EXE="${SCRIPT_DIR}/fypp"
-      elif command -v fypp > /dev/null 2>&1; then
-        FYPP_EXE="$(command -v fypp)"
-      else
-        report_error $LINENO "Failed to find the FYPP preprocessor."
-      fi
       mkdir build-cpu
       cd build-cpu
-      CMAKE_OPTIONS="-DBUILD_TESTING=NO -DCMAKE_INSTALL_LIBDIR=lib -DCMAKE_BUILD_TYPE=RelWithDebInfo"
-      CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_POSITION_INDEPENDENT_CODE=ON -DUSE_OPENMP=ON"
-      CMAKE_OPTIONS="${CMAKE_OPTIONS} -DWITH_EXAMPLES=NO -DFYPP_EXECUTABLE=${FYPP_EXE}"
-      if [ "${with_libxsmm}" != "__DONTUSE__" ]; then
-        CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_LIBXSMM=ON"
-      fi
+      CMAKE_OPTIONS="-DBUILD_TESTING=NO -DCMAKE_INSTALL_LIBDIR=lib -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_VERBOSE_MAKEFILE=ON"
+      CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCMAKE_POSITION_INDEPENDENT_CODE=ON -DUSE_OPENMP=ON -DWITH_EXAMPLES=NO"
       if [ "${with_libxs}" != "__DONTUSE__" ]; then
         CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_LIBXS=ON"
+        if [ "${with_libxsmm}" != "__DONTUSE__" ]; then
+          CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_LIBXSMM=ON"
+        fi
       fi
       if [ "${MPI_MODE}" == "no" ]; then
         CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI=OFF"
@@ -82,6 +70,7 @@ case "${with_dbcsr}" in
       make -j $(get_nprocs) install > make.log 2>&1 || tail_excerpt make.log
       cd ..
       if [ "${ENABLE_CUDA}" == "__TRUE__" ]; then
+        echo "Installing from scratch into ${pkg_install_dir}-cuda"
         mkdir build-cuda
         cd build-cuda
         CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_ACCEL=cuda"
@@ -94,6 +83,7 @@ case "${with_dbcsr}" in
         cd ..
       fi
       if [ "${ENABLE_HIP}" == "__TRUE__" ]; then
+        echo "Installing from scratch into ${pkg_install_dir}-hip"
         mkdir build-hip
         cd build-hip
         CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_ACCEL=hip -DWITH_GPU=Mi250"
@@ -128,14 +118,15 @@ esac
 if [ "${with_dbcsr}" != "__DONTUSE__" ]; then
   cat << EOF > "${BUILDDIR}/setup_dbcsr"
 export DBCSR_VER="${dbcsr_ver}"
-export DBCSR_ROOT="${pkg_install_dir}"
 EOF
   if [ "${with_dbcsr}" != "__SYSTEM__" ]; then
     pkg_install_dir1="${pkg_install_dir}"
-    if [ "${ENABLE_CUDA}" == "__TRUE__" ]; then
-      pkg_install_dir1="${pkg_install_dir}-cuda"
-    elif [ "${ENABLE_HIP}" == "__TRUE__" ]; then
-      pkg_install_dir1="${pkg_install_dir}-hip"
+    if [ "${with_dbcsr}" = "__INSTALL__" ]; then
+      if [ "${ENABLE_CUDA}" = "__TRUE__" ]; then
+        pkg_install_dir1="${pkg_install_dir}-cuda"
+      elif [ "${ENABLE_HIP}" = "__TRUE__" ]; then
+        pkg_install_dir1="${pkg_install_dir}-hip"
+      fi
     fi
     cat << EOF >> "${BUILDDIR}/setup_dbcsr"
 prepend_path LD_LIBRARY_PATH "${pkg_install_dir1}/lib"