From fd493efaade5143af458bee668e921cf5fe70d40 Mon Sep 17 00:00:00 2001
From: Hans Pabst <hans.pabst@intel.com>
Date: Mon, 24 Mar 2025 09:28:36 +0100
Subject: [PATCH] CMake: resolve inconsistencies with DBCSR (#4080)

---
 cmake/cmake_cp2k.sh                   | 27 ++++++++++++++++-----------
 tools/docker/scripts/install_dbcsr.sh |  2 +-
 2 files changed, 17 insertions(+), 12 deletions(-)

diff --git a/cmake/cmake_cp2k.sh b/cmake/cmake_cp2k.sh
index 2b56997517..ab69a78d9d 100755
--- a/cmake/cmake_cp2k.sh
+++ b/cmake/cmake_cp2k.sh
@@ -35,6 +35,7 @@ mkdir build
 cd build || return 1
 
 # TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt
+#
 if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
   # PyTorch's TorchConfig.cmake is buried in the Python site-packages directory
   # TODO: DeepMD-kit is not available in the Spack environment (yet)
@@ -45,8 +46,8 @@ if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
     -DCMAKE_C_FLAGS="-fno-lto" \
     -DCMAKE_Fortran_FLAGS="-fno-lto" \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_BLAS_VENDOR="OpenBLAS" \
-    -DCP2K_SCALAPACK_VENDOR="GENERIC" \
+    -DCP2K_BLAS_VENDOR="auto" \
+    -DCP2K_SCALAPACK_VENDOR="auto" \
     -DCP2K_USE_DEEPMD=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
@@ -78,8 +79,8 @@ elif [[ "${PROFILE}" == "spack_minimal" ]] && [[ "${VERSION}" == "psmp" ]]; then
     -DCMAKE_Fortran_FLAGS="-fno-lto" \
     -DCMAKE_INSTALL_LIBDIR=lib \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_BLAS_VENDOR=OpenBLAS \
-    -DCP2K_SCALAPACK_VENDOR="GENERIC" \
+    -DCP2K_BLAS_VENDOR="auto" \
+    -DCP2K_SCALAPACK_VENDOR="auto" \
     -DCP2K_USE_COSMA=OFF \
     -DCP2K_USE_DEEPMD=OFF \
     -DCP2K_USE_DFTD4=OFF \
@@ -108,7 +109,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then
     -DCMAKE_BUILD_TYPE="Release" \
     -DCMAKE_INSTALL_LIBDIR=lib \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_BLAS_VENDOR="auto" \
     -DCP2K_USE_MPI=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
@@ -119,7 +120,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then
     -GNinja \
     -DCMAKE_BUILD_TYPE="RelWithDebInfo" \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_BLAS_VENDOR="auto" \
     -DCP2K_DEBUG_MODE=ON \
     -DCP2K_USE_LIBTORCH=OFF \
     -DCP2K_USE_MPI=OFF \
@@ -133,7 +134,8 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
     -DCMAKE_BUILD_TYPE="Release" \
     -DCMAKE_INSTALL_LIBDIR=lib \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_BLAS_VENDOR="auto" \
+    -DCP2K_SCALAPACK_VENDOR="auto" \
     -DCP2K_USE_DLAF=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
@@ -144,7 +146,8 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then
     -GNinja \
     -DCMAKE_BUILD_TYPE="RelWithDebInfo" \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_BLAS_VENDOR="auto" \
+    -DCP2K_SCALAPACK_VENDOR="auto" \
     -DCP2K_DEBUG_MODE=ON \
     -DCP2K_USE_COSMA=OFF \
     -DCP2K_USE_DLAF=OFF \
@@ -160,7 +163,7 @@ elif [[ "${PROFILE}" == "ubuntu" ]] && [[ "${VERSION}" == "ssmp" ]]; then
     -GNinja \
     -DCMAKE_BUILD_TYPE="RelWithDebInfo" \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_BLAS_VENDOR="auto" \
     -DCP2K_USE_LIBTORCH=OFF \
     -DCP2K_USE_LIBXC=OFF \
     -DCP2K_USE_MPI=OFF \
@@ -200,7 +203,8 @@ elif [[ "${PROFILE}" == "toolchain_all" ]] && [[ "${VERSION}" == "psmp" ]]; then
     -DCMAKE_BUILD_TYPE="Release" \
     -DCMAKE_INSTALL_LIBDIR=lib \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_BLAS_VENDOR="auto" \
+    -DCP2K_SCALAPACK_VENDOR="auto" \
     -DCP2K_USE_DLAF=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
@@ -212,7 +216,8 @@ elif [[ "${PROFILE}" == "toolchain_minimal" ]] && [[ "${VERSION}" == "psmp" ]];
     -DCMAKE_BUILD_TYPE="Release" \
     -DCMAKE_INSTALL_LIBDIR=lib \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_BLAS_VENDOR="auto" \
+    -DCP2K_SCALAPACK_VENDOR="auto" \
     -DCP2K_USE_COSMA=OFF \
     -DCP2K_USE_DEEPMD=OFF \
     -DCP2K_USE_DFTD4=OFF \
diff --git a/tools/docker/scripts/install_dbcsr.sh b/tools/docker/scripts/install_dbcsr.sh
index d7414baea6..f451ebae65 100755
--- a/tools/docker/scripts/install_dbcsr.sh
+++ b/tools/docker/scripts/install_dbcsr.sh
@@ -45,7 +45,7 @@ else
   exit 1
 fi
 
-if ! cmake -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" -DCMAKE_INSTALL_LIBDIR=lib -DUSE_MPI=${USE_MPI} -DUSE_OPENMP=ON -DUSE_SMM=blas .. &> cmake.log; then
+if ! cmake -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" -DCMAKE_INSTALL_LIBDIR=lib -DUSE_MPI=${USE_MPI} -DUSE_OPENMP=ON .. &> cmake.log; then
   cat cmake.log
   exit 1
 fi