Add spack based rockylinux 9.3 tester

tools/dashboard/dashboard.conf

@@ -337,6 +337,13 @@ timeout:     170
 host:        GCP
 report_url:  https://storage.googleapis.com/cp2k-ci/dashboard_spack-psmp-fedora_report.txt
 
+[spack-psmp-rockylinux]
+sortkey:     1043
+name:        Spack (psmp, rockylinux)
+timeout:     170
+host:        GCP
+report_url:  https://storage.googleapis.com/cp2k-ci/dashboard_spack-psmp-rockylinux_report.txt
+
 [spack-psmp-opensuse]
 sortkey:     1044
 name:        Spack (psmp, opensuse)

tools/docker/Dockerfile.test_spack_psmp-rockylinux

@@ -0,0 +1,80 @@
+#
+# This file was created by generate_dockerfiles.py.
+# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.test_spack_psmp-rockylinux ../../
+#
+
+ARG BASE_IMAGE="rockylinux:9.3"
+
+###### Stage 1: Build CP2K ######
+
+FROM "${BASE_IMAGE}" AS build_cp2k
+
+RUN dnf -y install dnf-plugins-core && \
+    dnf --enablerepo=crb -qy install \
+    bzip2 \
+    cmake \
+    gcc gcc-c++ gcc-fortran \
+    git \
+    libtool \
+    openssl-devel \
+    patch \
+    python3.11 \
+    python3.11-devel \
+    python3.11-pip \
+    unzip \
+    wget \
+    xz \
+    zlib-devel \
+    zlib-static \
+    && dnf clean -q all
+
+RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
+
+ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
+
+# Copy CP2K repository into container
+WORKDIR /opt
+COPY . cp2k/
+
+# Build CP2K dependencies
+WORKDIR /opt/cp2k
+RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 11 -mpi mpich -ue -df libxsmm -ef openpmd
+
+# Build and install CP2K
+RUN ./make_cp2k.sh -cv psmp -gv 11 -gpu none -mpi mpich -df libxsmm -ef openpmd
+
+###### Stage 2: Install CP2K ######
+
+FROM "${BASE_IMAGE}" AS install_cp2k
+
+RUN dnf -y install dnf-plugins-core && \
+    dnf --enablerepo=crb -qy install \
+    gcc gcc-c++ gcc-fortran \
+    python3.11 \
+    python3.11-pip \
+    && dnf clean -q all
+
+RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
+
+WORKDIR /opt/cp2k
+
+# Install CP2K dependencies built with spack
+COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack
+
+# Install CP2K
+COPY --from=build_cp2k /opt/cp2k/install ./install
+
+# Install CP2K regression tests
+COPY --from=build_cp2k /opt/cp2k/tests ./tests
+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
+
+# Run CP2K regression test
+RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
+
+# Create entrypoint and finalise container build
+WORKDIR /mnt
+ENTRYPOINT ["/opt/cp2k/install/bin/launch"]
+CMD ["cp2k", "--help", "--version"]

tools/docker/cp2k-ci.conf

@@ -400,6 +400,14 @@ nodepools:    pool-main
 build_path:   /
 dockerfile:   /tools/docker/Dockerfile.test_spack_psmp-fedora
 
+[spack-psmp-rockylinux]
+display_name: Spack (psmp, rockylinux)
+tags:         weekly-afternoon
+cpu:          32
+nodepools:    pool-main
+build_path:   /
+dockerfile:   /tools/docker/Dockerfile.test_spack_psmp-rockylinux
+
 [spack-psmp-opensuse]
 display_name: Spack (psmp, opensuse)
 tags:         weekly-afternoon

tools/docker/generate_dockerfiles.py

@@ -116,6 +116,17 @@ def main() -> None:
             )
         )
 
+    with OutputFile(f"Dockerfile.test_spack_psmp-rockylinux", args.check) as f:
+        f.write(
+            install_cp2k_spack(
+                "psmp",
+                mpi_mode="mpich",
+                base_image="rockylinux:9.3",
+                gcc_version=11,
+                feature_flags="-df libxsmm -ef openpmd",
+            )
+        )
+
     with OutputFile(f"Dockerfile.test_spack_psmp-4x2", args.check) as f:
         testopts = f"--mpiranks=4 --ompthreads=2"
         f.write(
@@ -661,6 +672,9 @@ def install_cp2k_spack(
         gcc_compilers = "g++ gcc gfortran"
     elif "opensuse/leap" in base_image:
         gcc_compilers = f"gcc gcc{gcc_version} gcc-c++ gcc{gcc_version}-c++ gcc-fortran gcc{gcc_version}-fortran"
+    elif "rockylinux" in base_image:
+        # Rockylinux provides only GCC 11
+        gcc_compilers = f"gcc gcc-c++ gcc-fortran"
     else:
         gcc_compilers = f"g++ g++-{gcc_version} gcc gcc-{gcc_version} gfortran gfortran-{gcc_version}"
     # Static CP2K builds use the GCC compiler built with spack
@@ -747,7 +761,6 @@ RUN dnf -qy install \
     git \
     libtool \
     make \
-    ninja-build \
     patch \
     perl-core \
     pkg-config \
@@ -785,6 +798,29 @@ RUN zypper --non-interactive --quiet ref && \
 
 RUN ln -sf /usr/bin/python3.11 /usr/local/bin/python3 && \
     ln -sf /usr/bin/python3.11 /usr/local/bin/python
+"""
+        elif "rockylinux" in base_image:
+            output += rf"""
+RUN dnf -y install dnf-plugins-core && \
+    dnf --enablerepo=crb -qy install \
+    bzip2 \
+    cmake \
+    {gcc_compilers} \
+    git \
+    libtool \
+    openssl-devel \
+    patch \
+    python3.11 \
+    python3.11-devel \
+    python3.11-pip \
+    unzip \
+    wget \
+    xz \
+    zlib-devel \
+    zlib-static \
+    && dnf clean -q all
+
+RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
 """
         elif "ubuntu" in base_image:
             output += rf"""
@@ -801,7 +837,6 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
     libtool-bin \
     lsb-release \
     make \
-    ninja-build \
     patch \
     pkgconf \
     python3 \
@@ -849,6 +884,17 @@ RUN zypper --non-interactive --quiet ref && \
 
 RUN ln -sf /usr/bin/python3.11 /usr/local/bin/python3 && \
     ln -sf /usr/bin/python3.11 /usr/local/bin/python
+"""
+        elif "rockylinux" in base_image:
+            output += rf"""
+RUN dnf -y install dnf-plugins-core && \
+    dnf --enablerepo=crb -qy install \
+    {gcc_compilers} \
+    python3.11 \
+    python3.11-pip \
+    && dnf clean -q all
+
+RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
 """
         elif "ubuntu" in base_image:
             output += rf"""