From 1bb5f7d1d67765d328b7ffd0f4df85c50d2e8b9d Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Sun, 1 Feb 2026 18:52:42 +0100
Subject: [PATCH] Use make_cp2k.sh script for CI/CD testing

---
 ci/docker/build_cp2k_spack.Dockerfile | 96 +++++----------------------
 ci/docker/build_deps_spack.Dockerfile | 57 ++++------------
 2 files changed, 30 insertions(+), 123 deletions(-)

diff --git a/ci/docker/build_cp2k_spack.Dockerfile b/ci/docker/build_cp2k_spack.Dockerfile
index 5199b2a80f..ce42f68a48 100644
--- a/ci/docker/build_cp2k_spack.Dockerfile
+++ b/ci/docker/build_cp2k_spack.Dockerfile
@@ -3,81 +3,46 @@
 # A stand-alone build in this folder can be performed with:
 # podman build --build-arg DEPS_IMAGE=<image id> --shm-size=1g -f build_cp2k_spack.Dockerfile ../../
 #
-# Author: Matthias Krack
+# Author: Matthias Krack (MK)
 #
-# Stage 2a: Build CP2K
 
 ARG BASE_IMAGE="ubuntu:24.04"
 ARG DEPS_IMAGE=""
 
-FROM ${DEPS_IMAGE} AS build_cp2k
+###### Stage 2a: Build CP2K ######
+
+FROM "${DEPS_IMAGE}" AS build_cp2k
 
 # Store build arguments from base image needed in next stage
 RUN echo "${CP2K_VERSION}" >/CP2K_VERSION
 
-# Build CP2K with CMake
 WORKDIR /opt/cp2k
-COPY ./CMakeLists.txt ./
-COPY ./benchmarks/CI ./benchmarks/CI
-COPY ./cmake ./cmake
-COPY ./data ./data
-COPY ./src ./src
-COPY ./tests ./tests
-COPY ./tools/build_utils ./tools/build_utils
 
-# Run CMake
-RUN /bin/bash -c -o pipefail "source ./cmake/cmake_cp2k.sh spack ${CP2K_VERSION}"
+# Build CP2K
+RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv ${CP2K_VERSION}"
 
-# Compile CP2K
-ARG LOG_LINES
-ENV LOG_LINES=${LOG_LINES:-200}
-WORKDIR /opt/cp2k/build
-RUN /bin/bash -c -o pipefail " \
-    echo -e '\nCompiling CP2K ... \c'; \
-    if ninja --verbose &>ninja.log; then \
-      echo -e 'done\n'; \
-      echo -e 'Installing CP2K ... \c'; \
-      if ninja --verbose install &>install.log; then \
-        echo -e 'done\n'; \
-      else \
-        echo -e 'failed\n'; \
-        tail -n ${LOG_LINES} install.log; \
-      fi; \
-      cat cmake.log ninja.log install.log | gzip >build_cp2k.log.gz; \
-    else \
-      echo -e 'failed\n'; \
-      tail -n ${LOG_LINES} ninja.log; \
-      cat cmake.log ninja.log | gzip >build_cp2k.log.gz; \
-    fi"
+###### Stage 2: Install CP2K ######
 
-# Stage 2b: Install CP2K
-FROM ${BASE_IMAGE} AS install_cp2k
+FROM "${BASE_IMAGE}" AS install_cp2k
 
 # Install required packages
 RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
     g++ \
     gcc \
     gfortran \
-    hwloc \
-    libhwloc-dev \
-    python3 && rm -rf /var/lib/apt/lists/*
+    python3 \
+    && rm -rf /var/lib/apt/lists/*
 
 # Import build arguments from base image
 COPY --from=build_cp2k /CP2K_VERSION /
 
-# Install CP2K dependencies built with Spack
-WORKDIR /opt
-COPY --from=build_cp2k /opt/spack ./spack
-
-# Install CP2K binaries
 WORKDIR /opt/cp2k
-COPY --from=build_cp2k /opt/cp2k/bin ./bin
 
-# Install CP2K libraries
-COPY --from=build_cp2k /opt/cp2k/lib ./lib
+# Install CP2K dependencies built with spack
+COPY --from=build_cp2k /opt/cp2k/spack/spack-1.1.0/opt/spack ./spack/spack-1.1.0/opt/spack
 
-# Install CP2K database files
-COPY --from=build_cp2k /opt/cp2k/share ./share
+# Install CP2K
+COPY --from=build_cp2k /opt/cp2k/install ./install
 
 # Install CP2K regression tests
 COPY --from=build_cp2k /opt/cp2k/tests ./tests
@@ -86,35 +51,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 # Install CP2K/Quickstep CI benchmarks
 COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
 
-# Import compressed build log file
-COPY --from=build_cp2k /opt/cp2k/build/build_cp2k.log.gz /opt/cp2k/build/build_cp2k.log.gz
+# Run CP2K regression test
+RUN /bin/bash -o pipefail -c "/opt/cp2k/install/bin/entrypoint.sh /opt/cp2k/install/bin/run_tests"
 
-# Create links to CP2K binaries
-WORKDIR /opt/cp2k/bin
-RUN CP2K_VERSION=$(cat /CP2K_VERSION) && \
-    ln -sf cp2k.${CP2K_VERSION} cp2k && \
-    ln -sf cp2k.${CP2K_VERSION} cp2k.$(echo ${CP2K_VERSION} | sed "s/smp/opt/") && \
-    ln -sf cp2k.${CP2K_VERSION} cp2k_shell
-
-# Update library search path
-RUN echo "/opt/cp2k/lib\n/opt/spack/view/lib\n/opt/spack/view/lib/MiMiC\n$(dirname $(find /opt/spack ! -type l -name libtorch.so 2>/dev/null || true) 2>/dev/null || true)" >/etc/ld.so.conf.d/cp2k.conf && ldconfig
-
-# Create entrypoint script file
-RUN printf "#!/bin/bash\n\
-ulimit -c 0 -s unlimited\n\
-\
-export OMP_STACKSIZE=64M\n\
-export PATH=/opt/cp2k/bin:/opt/spack/view/bin:\${PATH}\n\
-exec \"\$@\"" \
->/opt/cp2k/bin/entrypoint.sh && chmod 755 /opt/cp2k/bin/entrypoint.sh
-
-# Create shortcut for regression test
-RUN printf "/opt/cp2k/tests/do_regtest.py \$* /opt/cp2k/bin $(cat /CP2K_VERSION)" \
->/opt/cp2k/bin/run_tests && chmod 755 /opt/cp2k/bin/run_tests
-
-# Define entrypoint
+# Create entrypoint and finalise container build
 WORKDIR /mnt
-ENTRYPOINT ["/opt/cp2k/bin/entrypoint.sh"]
+ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
 CMD ["cp2k", "--help"]
-
-# EOF
diff --git a/ci/docker/build_deps_spack.Dockerfile b/ci/docker/build_deps_spack.Dockerfile
index 22b33cfd11..41f585e699 100644
--- a/ci/docker/build_deps_spack.Dockerfile
+++ b/ci/docker/build_deps_spack.Dockerfile
@@ -3,13 +3,13 @@
 # A stand-alone build in this folder can be performed with:
 # podman build --shm-size=1g -f build_deps_spack.Dockerfile ../../
 #
-# Author: Matthias Krack
+# Author: Matthias Krack (MK)
 #
 # Stage 1: Create a base image providing the dependencies for building a CP2K binary
 
 ARG BASE_IMAGE="ubuntu:24.04"
 
-FROM ${BASE_IMAGE} AS build_deps
+FROM "${BASE_IMAGE}" AS build_deps
 
 # Install packages required to build the CP2K dependencies with Spack
 RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
@@ -21,8 +21,6 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
     gfortran \
     git \
     gnupg \
-    hwloc \
-    libhwloc-dev \
     libssh-dev \
     libssl-dev \
     libtool \
@@ -34,57 +32,26 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
     pkgconf \
     python3 \
     python3-dev \
+    python3-pip \
+    python3-venv \
     unzip \
     wget \
     xxd \
     xz-utils \
-    zstd && rm -rf /var/lib/apt/lists/*
+    zstd \
+    && rm -rf /var/lib/apt/lists/*
 
 # Retrieve the number of available CPU cores
 ARG NUM_PROCS
 ENV NUM_PROCS=${NUM_PROCS:-32}
 
-# Install Spack and Spack packages
-WORKDIR /root/spack
-ARG SPACK_VERSION
-ENV SPACK_VERSION=${SPACK_VERSION:-1.1.0}
-ARG SPACK_PACKAGES_VERSION
-ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.11.0}
-ARG SPACK_REPO=https://github.com/spack/spack
-ENV SPACK_ROOT=/opt/spack-${SPACK_VERSION}
-ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages
-ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION}
-RUN mkdir -p ${SPACK_ROOT} \
-    && wget -q ${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz \
-    && tar -xzf v${SPACK_VERSION}.tar.gz -C /opt && rm -f v${SPACK_VERSION}.tar.gz \
-    && mkdir -p ${SPACK_PACKAGES_ROOT} \
-    && wget -q ${SPACK_PACKAGES_REPO}/archive/v${SPACK_PACKAGES_VERSION}.tar.gz \
-    && tar -xzf v${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f v${SPACK_PACKAGES_VERSION}.tar.gz
-
-ENV PATH="${SPACK_ROOT}/bin:${PATH}"
-
-# Add Spack packages builtin repository
-RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
-
-# Find all compilers
-RUN spack compiler find
-
-# Find all external packages
-RUN spack external find --all --not-buildable
-
-# Copy Spack configuration and build recipes
 ARG CP2K_VERSION
 ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
-COPY ./tools/spack/cp2k_deps_${CP2K_VERSION}.yaml ./
-RUN sed -i -e "s/~xpmem/+xpmem/" cp2k_deps_${CP2K_VERSION}.yaml
-COPY ./tools/spack/spack_repo/cp2k_dev ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
-RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
-RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \
-    spack -e myenv repo list
 
-# Install CP2K dependencies via Spack
-RUN spack -e myenv concretize -f
-RUN spack -e myenv env depfile -o spack_makefile
-RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
+# Copy CP2K repository into container
+WORKDIR /opt
+COPY . cp2k/
 
-# EOF
+# Build CP2K dependencies
+WORKDIR /opt/cp2k
+RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cray -cv ${CP2K_VERSION}"