From 8e43b5cd4d8a458667f4f7f2bd4ebbf57826b9d8 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= <ole.schuett@cp2k.org>
Date: Thu, 24 Jul 2025 15:50:29 +0200
Subject: [PATCH] Docker: Migrate arm64 test to CMake

---
 cmake/cmake_cp2k.sh                        | 14 ++++++++++++++
 tools/docker/Dockerfile.test_arm64-psmp    | 22 +++++++++++-----------
 tools/docker/generate_dockerfiles.py       |  8 ++------
 tools/docker/scripts/test_regtest_cmake.sh |  3 ---
 4 files changed, 27 insertions(+), 20 deletions(-)

diff --git a/cmake/cmake_cp2k.sh b/cmake/cmake_cp2k.sh
index 1fcbb82614..5cade4ab2e 100755
--- a/cmake/cmake_cp2k.sh
+++ b/cmake/cmake_cp2k.sh
@@ -110,6 +110,20 @@ elif [[ "${PROFILE}" == "toolchain_all" ]] && [[ "${VERSION}" == "ssmp" ]]; then
     .. |& tee ./cmake.log
   CMAKE_EXIT_CODE=$?
 
+elif [[ "${PROFILE}" == "toolchain_arm64" ]] && [[ "${VERSION}" == "psmp" ]]; then
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
+    -DCP2K_USE_EVERYTHING=ON \
+    -DCP2K_USE_DLAF=OFF \
+    -DCP2K_USE_PEXSI=OFF \
+    -DCP2K_USE_ACE=OFF \
+    -DCP2K_USE_DEEPMD=OFF \
+    -DCP2K_USE_LIBTORCH=OFF \
+    -Werror=dev \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
 elif [[ "${PROFILE}" == "toolchain_generic" ]] && [[ "${VERSION}" == "psmp" ]]; then
   cmake \
     -GNinja \
diff --git a/tools/docker/Dockerfile.test_arm64-psmp b/tools/docker/Dockerfile.test_arm64-psmp
index f11a9acbc0..df546d03c7 100644
--- a/tools/docker/Dockerfile.test_arm64-psmp
+++ b/tools/docker/Dockerfile.test_arm64-psmp
@@ -23,7 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
-    --with-dbcsr=no \
+    --with-dbcsr \
     --with-gcc=system \
     --with-libtorch=no \
     --with-deepmd=no \
@@ -66,25 +66,25 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
      ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build
 
-# Install CP2K using local.psmp.
+# Install CP2K sources.
 WORKDIR /opt/cp2k
-COPY ./Makefile .
 COPY ./src ./src
-COPY ./exts ./exts
-COPY ./tools/build_utils ./tools/build_utils
-RUN /bin/bash -c " \
-    mkdir -p arch && \
-    ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/"
 COPY ./data ./data
 COPY ./tests ./tests
-COPY ./tools/regtesting ./tools/regtesting
+COPY ./tools/build_utils ./tools/build_utils
+COPY ./cmake ./cmake
+COPY ./CMakeLists.txt .
+
+# Compile CP2K.
+COPY ./tools/docker/scripts/build_cp2k_cmake.sh .
+RUN ./build_cp2k_cmake.sh toolchain_arm64 psmp
 
 # Run regression tests.
 ARG TESTOPTS=""
-COPY ./tools/docker/scripts/test_regtest.sh ./
+COPY ./tools/docker/scripts/test_regtest_cmake.sh ./
 RUN /bin/bash -o pipefail -c " \
     TESTOPTS='${TESTOPTS}' \
-    ./test_regtest.sh 'local' 'psmp' |& tee report.log && \
+    ./test_regtest_cmake.sh toolchain_arm64 psmp |& tee report.log && \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py
index abf9f72568..be9e26019e 100755
--- a/tools/docker/generate_dockerfiles.py
+++ b/tools/docker/generate_dockerfiles.py
@@ -74,12 +74,8 @@ def main() -> None:
 
     with OutputFile("Dockerfile.test_arm64-psmp", args.check) as f:
         base_img = "arm64v8/ubuntu:24.04"
-        f.write(
-            install_deps_toolchain(
-                base_img, with_libtorch="no", with_deepmd="no", with_dbcsr="no"
-            )
-        )
-        f.write(regtest("psmp"))
+        f.write(install_deps_toolchain(base_img, with_libtorch="no", with_deepmd="no"))
+        f.write(regtest_cmake("toolchain_arm64", "psmp"))
 
     with OutputFile(f"Dockerfile.test_performance", args.check) as f:
         f.write(install_deps_toolchain(with_dbcsr="no"))
diff --git a/tools/docker/scripts/test_regtest_cmake.sh b/tools/docker/scripts/test_regtest_cmake.sh
index 03790a67fd..288bea247b 100755
--- a/tools/docker/scripts/test_regtest_cmake.sh
+++ b/tools/docker/scripts/test_regtest_cmake.sh
@@ -19,9 +19,6 @@ if ((SHM_AVAIL < 1024)); then
   exit 1
 fi
 
-# Compile CP2K.
-./build_cp2k_cmake.sh "${PROFILE}" "${VERSION}" || exit 0
-
 # Extend stack size only for Intel compilers.
 if "./build/bin/cp2k.${VERSION}" --version | grep -q "compiler: Intel"; then
   ulimit -s unlimited # breaks address sanitizer