From db8a8e05e8897b53cdbf7f5c04df1aebf580dcef Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Thu, 26 Jun 2025 16:20:27 +0200
Subject: [PATCH] Disable libxsmm with Spack

---
 cmake/cmake_cp2k.sh                 | 6 ++++--
 tools/spack/cp2k_deps_all_psmp.yaml | 3 ++-
 tools/spack/cp2k_deps_all_ssmp.yaml | 3 ++-
 3 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/cmake/cmake_cp2k.sh b/cmake/cmake_cp2k.sh
index 3042e107f4..f7bae52cc9 100755
--- a/cmake/cmake_cp2k.sh
+++ b/cmake/cmake_cp2k.sh
@@ -44,6 +44,7 @@ if [[ "${PROFILE}" == "spack_all" ]] && [[ "${VERSION}" == "psmp" ]]; then
     -GNinja \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
     -DCP2K_USE_EVERYTHING=ON \
+    -DCP2K_USE_LIBXSMM=OFF \
     -DCP2K_USE_TBLITE=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
@@ -58,6 +59,7 @@ elif [[ "${PROFILE}" == "spack_all" ]] && [[ "${VERSION}" == "ssmp" ]]; then
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
     -DCP2K_USE_EVERYTHING=ON \
     -DCP2K_USE_MPI=OFF \
+    -DCP2K_USE_LIBXSMM=OFF \
     -DCP2K_USE_TBLITE=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
@@ -68,7 +70,6 @@ elif [[ "${PROFILE}" == "spack_minimal" ]] && [[ "${VERSION}" == "psmp" ]]; then
     -GNinja \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
     -DCP2K_USE_MPI=ON \
-    -DCP2K_USE_TBLITE=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
   CMAKE_EXIT_CODE=$?
@@ -78,7 +79,6 @@ elif [[ "${PROFILE}" == "spack_minimal" ]] && [[ "${VERSION}" == "ssmp" ]]; then
     -GNinja \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
     -DCP2K_USE_MPI=OFF \
-    -DCP2K_USE_TBLITE=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
   CMAKE_EXIT_CODE=$?
@@ -89,6 +89,7 @@ elif [[ "${PROFILE}" == "toolchain_all" ]] && [[ "${VERSION}" == "psmp" ]]; then
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
     -DCP2K_USE_EVERYTHING=ON \
     -DCP2K_USE_DLAF=OFF \
+    -DCP2K_USE_LIBXSMM=OFF \
     -DCP2K_USE_MPI=ON \
     -DCP2K_USE_PEXSI=OFF \
     -Werror=dev \
@@ -100,6 +101,7 @@ elif [[ "${PROFILE}" == "toolchain_all" ]] && [[ "${VERSION}" == "ssmp" ]]; then
     -GNinja \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
     -DCP2K_USE_EVERYTHING=ON \
+    -DCP2K_USE_LIBXSMM=OFF \
     -DCP2K_USE_MPI=OFF \
     -DCP2K_USE_PEXSI=OFF \
     -Werror=dev \
diff --git a/tools/spack/cp2k_deps_all_psmp.yaml b/tools/spack/cp2k_deps_all_psmp.yaml
index 12f289e86d..570a3292bf 100644
--- a/tools/spack/cp2k_deps_all_psmp.yaml
+++ b/tools/spack/cp2k_deps_all_psmp.yaml
@@ -40,7 +40,9 @@ spack:
         - +scalapack
     dbcsr:
       require:
+        - ~examples
         - +openmp
+        - smm=blas
     deepmdkit:
       require:
         - build_system=cmake
@@ -111,7 +113,6 @@ spack:
     - "libsmeagol@1.2"
     - "libvori@220621"
     - "libxc@7.0.0"
-#   - "libxsmm@main-2024-09" Use 1.17 with Spack as long as grid unit tests fail
 #   - "libxsmm@1.17"
     - "pexsi@2.0.0"
     - "plumed@2.9.2"
diff --git a/tools/spack/cp2k_deps_all_ssmp.yaml b/tools/spack/cp2k_deps_all_ssmp.yaml
index b7e5f8486a..f4980c4d63 100644
--- a/tools/spack/cp2k_deps_all_ssmp.yaml
+++ b/tools/spack/cp2k_deps_all_ssmp.yaml
@@ -27,7 +27,9 @@ spack:
     # Dependencies for CP2K
     dbcsr:
       require:
+        - ~examples
         - +openmp
+        - smm=blas
     deepmdkit:
       require:
         - build_system=cmake
@@ -73,7 +75,6 @@ spack:
     - "libint@2.9.0"
     - "libvori@220621"
     - "libxc@7.0.0"
-#   - "libxsmm@main-2024-09" Use 1.17 with Spack as long as grid unit tests fail
 #   - "libxsmm@1.17"
     - "py-torch@2.6"
     - "spglib@2.5.0"