From 565e00f97f2827a3c86cc0e938519d7273ffcc0a Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Wed, 6 May 2026 09:56:12 +0200
Subject: [PATCH] Fix Cray tester (#5135)

---
 ci/cscs_daint_spack_psmp.yaml         | 2 +-
 ci/cscs_daint_spack_psmp_h100.yaml    | 2 +-
 ci/cscs_eiger_spack_psmp.yaml         | 2 +-
 ci/cscs_eiger_spack_ssmp.yaml         | 2 +-
 ci/docker/build_cp2k_spack.Dockerfile | 6 +++++-
 make_cp2k.sh                          | 2 +-
 6 files changed, 10 insertions(+), 6 deletions(-)

diff --git a/ci/cscs_daint_spack_psmp.yaml b/ci/cscs_daint_spack_psmp.yaml
index f9e7375bb9..fd776497b4 100644
--- a/ci/cscs_daint_spack_psmp.yaml
+++ b/ci/cscs_daint_spack_psmp.yaml
@@ -21,7 +21,7 @@ build deps daint:
   stage: deps
   timeout: 2h
   before_script:
-    - DEPS_IMAGE_TAG=`cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
+    - DEPS_IMAGE_TAG=`cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) | sha256sum - | head -c 16`
     - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
     - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
   artifacts:
diff --git a/ci/cscs_daint_spack_psmp_h100.yaml b/ci/cscs_daint_spack_psmp_h100.yaml
index 57920c06f6..c5b577dd8c 100644
--- a/ci/cscs_daint_spack_psmp_h100.yaml
+++ b/ci/cscs_daint_spack_psmp_h100.yaml
@@ -21,7 +21,7 @@ build deps daint:
   stage: deps
   timeout: 2h
   before_script:
-    - DEPS_IMAGE_TAG=`cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
+    - DEPS_IMAGE_TAG=`cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) | sha256sum - | head -c 16`
     - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
     - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
   artifacts:
diff --git a/ci/cscs_eiger_spack_psmp.yaml b/ci/cscs_eiger_spack_psmp.yaml
index d11d47fa6e..1670129cf9 100644
--- a/ci/cscs_eiger_spack_psmp.yaml
+++ b/ci/cscs_eiger_spack_psmp.yaml
@@ -21,7 +21,7 @@ build deps eiger:
   stage: deps
   timeout: 2h
   before_script:
-    - DEPS_IMAGE_TAG=`cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
+    - DEPS_IMAGE_TAG=`cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) | sha256sum - | head -c 16`
     - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
     - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
   artifacts:
diff --git a/ci/cscs_eiger_spack_ssmp.yaml b/ci/cscs_eiger_spack_ssmp.yaml
index 307cc8c75e..15069577eb 100644
--- a/ci/cscs_eiger_spack_ssmp.yaml
+++ b/ci/cscs_eiger_spack_ssmp.yaml
@@ -20,7 +20,7 @@ build deps eiger:
   stage: deps
   timeout: 2h
   before_script:
-    - DEPS_IMAGE_TAG=`cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
+    - DEPS_IMAGE_TAG=`cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) | sha256sum - | head -c 16`
     - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
     - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
   artifacts:
diff --git a/ci/docker/build_cp2k_spack.Dockerfile b/ci/docker/build_cp2k_spack.Dockerfile
index cfca05621d..64e2647dc3 100644
--- a/ci/docker/build_cp2k_spack.Dockerfile
+++ b/ci/docker/build_cp2k_spack.Dockerfile
@@ -24,8 +24,12 @@ ENV NUM_PROCS=${NUM_PROCS:-32}
 ARG FEATURE_FLAGS
 ENV FEATURE_FLAGS=${FEATURE_FLAGS:-}
 
-# Build CP2K
+# Update CP2K files
 WORKDIR /opt/cp2k
+RUN rm -rf benchmarks cmake data src tests tools
+COPY . .
+
+# Build CP2K
 RUN ./make_cp2k.sh -cray -cv ${CP2K_VERSION} -dlc -j${NUM_PROCS} ${FEATURE_FLAGS}
 
 ###### Stage 3: Install CP2K ######
diff --git a/make_cp2k.sh b/make_cp2k.sh
index 04ef05de64..78f47d8370 100755
--- a/make_cp2k.sh
+++ b/make_cp2k.sh
@@ -1504,7 +1504,7 @@ else
     echo "    podman run -it${DEVICE_FLAG} --rm ${IMAGE_TAG} run_tests"
     echo ""
     if [[ "${VERSION}" == @(sdbg|ssmp) ]]; then
-      echo "*** A CP2K run using 8 OpenMP threads (default) can be launched with"
+      echo "*** A CP2K run using 2 OpenMP threads (default) can be launched with"
       echo "    podman run -it${DEVICE_FLAG} --rm ${IMAGE_TAG} cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp"
     else
       echo "*** An MPI-parallel CP2K run using 2 OpenMP threads for each of the 4 MPI ranks can be launched with"