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Add spack based tester for GCC 10, 11, 12, and 14

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This commit is contained in:
Matthias Krack 2026-01-30 15:36:37 +01:00
parent 0329e72911
commit dabbdeb19f
6 changed files with 359 additions and 3 deletions
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28
tools/dashboard/dashboard.conf
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@ -309,6 +309,34 @@ timeout: 170
host: GCP
report_url: https://storage.googleapis.com/cp2k-ci/dashboard_spack-psmp-4x2_report.txt
[spack-psmp-gcc10]
sortkey: 1045
name: Spack (psmp, GCC 10)
timeout: 170
host: GCP
report_url: https://storage.googleapis.com/cp2k-ci/dashboard_spack-psmp-gcc10_report.txt
[spack-psmp-gcc11]
sortkey: 1046
name: Spack (psmp, GCC 11)
timeout: 170
host: GCP
report_url: https://storage.googleapis.com/cp2k-ci/dashboard_spack-psmp-gcc11_report.txt
[spack-psmp-gcc12]
sortkey: 1047
name: Spack (psmp, GCC 12)
timeout: 170
host: GCP
report_url: https://storage.googleapis.com/cp2k-ci/dashboard_spack-psmp-gcc12_report.txt
[spack-psmp-gcc14]
sortkey: 1049
name: Spack (psmp, GCC 14)
timeout: 170
host: GCP
report_url: https://storage.googleapis.com/cp2k-ci/dashboard_spack-psmp-gcc14_report.txt
# ==============================================================================
[asan-psmp]

97
tools/docker/Dockerfile.test_spack_psmp-gcc11 Normal file
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@ -0,0 +1,97 @@
#
# 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-gcc11 ../../
#
ARG BASE_IMAGE="ubuntu:24.04"
###### Stage 1: Build CP2K ######
FROM "${BASE_IMAGE}" AS build_cp2k
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
bzip2 \
ca-certificates \
cmake \
g++-11 \
gcc-11 \
gfortran-11 \
git \
gnupg \
libssh-dev \
libssl-dev \
libtool \
libtool-bin \
lsb-release \
make \
ninja-build \
patch \
pkgconf \
python3 \
python3-dev \
python3-pip \
python3-venv \
unzip \
wget \
xxd \
xz-utils \
zstd \
&& rm -rf /var/lib/apt/lists/*
# Create links in /usr/local/bin to override tbe links in /usr/bin
RUN ln -sf /usr/bin/gcc-11 /usr/local/bin/gcc && \
ln -sf /usr/bin/g++-11 /usr/local/bin/g++ && \
ln -sf /usr/bin/gfortran-11 /usr/local/bin/gfortran
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
# Copy CP2K repository into container
WORKDIR /opt
COPY . cp2k/
# Build CP2K dependencies
WORKDIR /opt/cp2k
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cv psmp -mpi mpich"
# Build and install CP2K
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi mpich"
###### Stage 2: Install CP2K ######
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
g++-11 \
gcc-11 \
gfortran-11 \
python3 \
&& rm -rf /var/lib/apt/lists/*
# Create links in /usr/local/bin to override tbe links in /usr/bin
RUN ln -sf /usr/bin/gcc-11 /usr/local/bin/gcc && \
ln -sf /usr/bin/g++-11 /usr/local/bin/g++ && \
ln -sf /usr/bin/gfortran-11 /usr/local/bin/gfortran
WORKDIR /opt/cp2k
# 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
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 /bin/bash -o pipefail -c "/opt/cp2k/install/bin/entrypoint.sh /opt/cp2k/install/bin/run_tests "
# Create entrypoint and finalise container build
WORKDIR /mnt
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
CMD ["cp2k", "--help"]

97
tools/docker/Dockerfile.test_spack_psmp-gcc12 Normal file
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@ -0,0 +1,97 @@
#
# 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-gcc12 ../../
#
ARG BASE_IMAGE="ubuntu:24.04"
###### Stage 1: Build CP2K ######
FROM "${BASE_IMAGE}" AS build_cp2k
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
bzip2 \
ca-certificates \
cmake \
g++-12 \
gcc-12 \
gfortran-12 \
git \
gnupg \
libssh-dev \
libssl-dev \
libtool \
libtool-bin \
lsb-release \
make \
ninja-build \
patch \
pkgconf \
python3 \
python3-dev \
python3-pip \
python3-venv \
unzip \
wget \
xxd \
xz-utils \
zstd \
&& rm -rf /var/lib/apt/lists/*
# Create links in /usr/local/bin to override tbe links in /usr/bin
RUN ln -sf /usr/bin/gcc-12 /usr/local/bin/gcc && \
ln -sf /usr/bin/g++-12 /usr/local/bin/g++ && \
ln -sf /usr/bin/gfortran-12 /usr/local/bin/gfortran
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
# Copy CP2K repository into container
WORKDIR /opt
COPY . cp2k/
# Build CP2K dependencies
WORKDIR /opt/cp2k
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cv psmp -mpi mpich"
# Build and install CP2K
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi mpich"
###### Stage 2: Install CP2K ######
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
g++-12 \
gcc-12 \
gfortran-12 \
python3 \
&& rm -rf /var/lib/apt/lists/*
# Create links in /usr/local/bin to override tbe links in /usr/bin
RUN ln -sf /usr/bin/gcc-12 /usr/local/bin/gcc && \
ln -sf /usr/bin/g++-12 /usr/local/bin/g++ && \
ln -sf /usr/bin/gfortran-12 /usr/local/bin/gfortran
WORKDIR /opt/cp2k
# 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
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 /bin/bash -o pipefail -c "/opt/cp2k/install/bin/entrypoint.sh /opt/cp2k/install/bin/run_tests "
# Create entrypoint and finalise container build
WORKDIR /mnt
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
CMD ["cp2k", "--help"]

97
tools/docker/Dockerfile.test_spack_psmp-gcc14 Normal file
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@ -0,0 +1,97 @@
#
# 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-gcc14 ../../
#
ARG BASE_IMAGE="ubuntu:24.04"
###### Stage 1: Build CP2K ######
FROM "${BASE_IMAGE}" AS build_cp2k
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
bzip2 \
ca-certificates \
cmake \
g++-14 \
gcc-14 \
gfortran-14 \
git \
gnupg \
libssh-dev \
libssl-dev \
libtool \
libtool-bin \
lsb-release \
make \
ninja-build \
patch \
pkgconf \
python3 \
python3-dev \
python3-pip \
python3-venv \
unzip \
wget \
xxd \
xz-utils \
zstd \
&& rm -rf /var/lib/apt/lists/*
# Create links in /usr/local/bin to override tbe links in /usr/bin
RUN ln -sf /usr/bin/gcc-14 /usr/local/bin/gcc && \
ln -sf /usr/bin/g++-14 /usr/local/bin/g++ && \
ln -sf /usr/bin/gfortran-14 /usr/local/bin/gfortran
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
# Copy CP2K repository into container
WORKDIR /opt
COPY . cp2k/
# Build CP2K dependencies
WORKDIR /opt/cp2k
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cv psmp -mpi mpich"
# Build and install CP2K
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi mpich"
###### Stage 2: Install CP2K ######
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
g++-14 \
gcc-14 \
gfortran-14 \
python3 \
&& rm -rf /var/lib/apt/lists/*
# Create links in /usr/local/bin to override tbe links in /usr/bin
RUN ln -sf /usr/bin/gcc-14 /usr/local/bin/gcc && \
ln -sf /usr/bin/g++-14 /usr/local/bin/g++ && \
ln -sf /usr/bin/gfortran-14 /usr/local/bin/gfortran
WORKDIR /opt/cp2k
# 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
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 /bin/bash -o pipefail -c "/opt/cp2k/install/bin/entrypoint.sh /opt/cp2k/install/bin/run_tests "
# Create entrypoint and finalise container build
WORKDIR /mnt
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
CMD ["cp2k", "--help"]

34
tools/docker/cp2k-ci.conf
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@ -366,6 +366,38 @@ nodepools: pool-main
build_path: /
dockerfile: /tools/docker/Dockerfile.test_spack_psmp-4x2
[spack-psmp-gcc10]
display_name: Spack (psmp, GCC 10)
tags: weekly-afternoon
cpu: 32
nodepools: pool-main
build_path: /
dockerfile: /tools/docker/Dockerfile.test_spack_psmp-gcc10
[spack-psmp-gcc11]
display_name: Spack (psmp, GCC 11)
tags: weekly-afternoon
cpu: 32
nodepools: pool-main
build_path: /
dockerfile: /tools/docker/Dockerfile.test_spack_psmp-gcc11
[spack-psmp-gcc12]
display_name: Spack (psmp, GCC 12)
tags: weekly-afternoon
cpu: 32
nodepools: pool-main
build_path: /
dockerfile: /tools/docker/Dockerfile.test_spack_psmp-gcc12
[spack-psmp-gcc14]
display_name: Spack (psmp, GCC 14)
tags: weekly-afternoon
cpu: 32
nodepools: pool-main
build_path: /
dockerfile: /tools/docker/Dockerfile.test_spack_psmp-gcc14
[asan-psmp]
display_name: Address Sanitizer
tags: weekly-afternoon
@ -375,4 +407,4 @@ cache_from: pdbg
build_path: /
dockerfile: /tools/docker/Dockerfile.test_asan-psmp
#EOF
# EOF

9
tools/docker/generate_dockerfiles.py
View file

@ -57,8 +57,13 @@ def main() -> None:
with OutputFile(f"Dockerfile.test_spack_psmp", args.check) as f:
f.write(install_cp2k_spack("psmp", mpi_mode="mpich"))
with OutputFile(f"Dockerfile.test_spack_psmp-gcc10", args.check) as f:
f.write(install_cp2k_spack("psmp", mpi_mode="mpich", gcc_version=10))
for gcc_version in 10, 11, 12, 14:
with OutputFile(
f"Dockerfile.test_spack_psmp-gcc{gcc_version}", args.check
) as f:
f.write(
install_cp2k_spack("psmp", mpi_mode="mpich", gcc_version=gcc_version)
)
with OutputFile(f"Dockerfile.test_spack_psmp-4x2", args.check) as f:
testopts = f"--mpiranks=4 --ompthreads=2"