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Allow for different base images with spack

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This commit is contained in:
Matthias Krack 2026-02-08 21:48:28 +01:00
parent 7c2fd9f766
commit 6e2f6d2d0a
12 changed files with 199 additions and 53 deletions
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2
tools/docker/Dockerfile.test_spack_openmpi-psmp
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -gv 13 -mpi openmpi
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ g++-13 gcc gcc-13 gfortran gfortran-13 \
python3 \
&& rm -rf /var/lib/apt/lists/*

2
tools/docker/Dockerfile.test_spack_psmp
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -gv 13 -mpi mpich"
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ g++-13 gcc gcc-13 gfortran gfortran-13 \
python3 \
&& rm -rf /var/lib/apt/lists/*

2
tools/docker/Dockerfile.test_spack_psmp-4x2
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -gv 13 -mpi mpich"
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ g++-13 gcc gcc-13 gfortran gfortran-13 \
python3 \
&& rm -rf /var/lib/apt/lists/*

73
tools/docker/Dockerfile.test_spack_psmp-fedora Normal file
View file

@ -0,0 +1,73 @@
#
# 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-fedora ../../
#
ARG BASE_IMAGE="fedora:43"
###### Stage 1: Build CP2K ######
FROM "${BASE_IMAGE}" AS build_cp2k
RUN dnf -qy install \
cmake \
g++ gcc gfortran \
git \
libtool \
make \
ninja-build \
patch \
perl-core \
pkg-config \
python3 \
python3-devel \
unzip \
wget \
zlib-devel \
zlib-static \
&& dnf clean -q all
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
# Copy CP2K repository into container
WORKDIR /opt
COPY . cp2k/
# Build CP2K dependencies
WORKDIR /opt/cp2k
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cv psmp -gv 15 -mpi mpich -ue"
# Build and install CP2K
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -gv 15 -mpi mpich"
###### Stage 2: Install CP2K ######
FROM "${BASE_IMAGE}" AS install_cp2k
RUN dnf -qy install \
g++ gcc gfortran \
python3 \
&& dnf clean -q all
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"]

2
tools/docker/Dockerfile.test_spack_psmp-gcc10
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -gv 10 -mpi mpich"
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ g++-10 gcc gcc-10 gfortran gfortran-10 \
python3 \
&& rm -rf /var/lib/apt/lists/*

2
tools/docker/Dockerfile.test_spack_psmp-gcc11
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -gv 11 -mpi mpich"
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ g++-11 gcc gcc-11 gfortran gfortran-11 \
python3 \
&& rm -rf /var/lib/apt/lists/*

2
tools/docker/Dockerfile.test_spack_psmp-gcc12
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -gv 12 -mpi mpich"
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ g++-12 gcc gcc-12 gfortran gfortran-12 \
python3 \
&& rm -rf /var/lib/apt/lists/*

2
tools/docker/Dockerfile.test_spack_psmp-gcc14
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -gv 14 -mpi mpich"
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ g++-14 gcc gcc-14 gfortran gfortran-14 \
python3 \
&& rm -rf /var/lib/apt/lists/*

2
tools/docker/Dockerfile.test_spack_psmp-gcc15
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -gv 15 -mpi mpich"
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ gcc gfortran \
python3 \
&& rm -rf /var/lib/apt/lists/*

2
tools/docker/Dockerfile.test_spack_ssmp
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv ssmp -gv 13 -mpi no"
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ g++-13 gcc gcc-13 gfortran gfortran-13 \
python3 \
&& rm -rf /var/lib/apt/lists/*

2
tools/docker/Dockerfile.test_spack_ssmp-static
View file

@ -53,8 +53,8 @@ RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv ssmp-static -gv 14 -mpi
FROM "${BASE_IMAGE}" AS install_cp2k
# Install required packages
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
g++ gcc gfortran \
python3 \
&& rm -rf /var/lib/apt/lists/*

159
tools/docker/generate_dockerfiles.py
View file

@ -66,6 +66,16 @@ def main() -> None:
install_cp2k_spack("psmp", mpi_mode="mpich", gcc_version=gcc_version)
)
with OutputFile(f"Dockerfile.test_spack_psmp-fedora", args.check) as f:
f.write(
install_cp2k_spack(
"psmp",
mpi_mode="mpich",
base_image="fedora:43",
gcc_version=15,
)
)
with OutputFile(f"Dockerfile.test_spack_psmp-4x2", args.check) as f:
testopts = f"--mpiranks=4 --ompthreads=2"
f.write(install_cp2k_spack("psmp", mpi_mode="mpich", testopts=testopts))
@ -569,11 +579,12 @@ RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build
def install_cp2k_spack(
version: str,
mpi_mode: str,
base_image: str = "ubuntu:24.04",
gcc_version: int = 13,
testopts: str = "",
) -> str:
# Ubuntu 24.04 provides no gcc-15 package
if gcc_version == 15:
if gcc_version == 15 or base_image == "fedora:43":
gcc_compilers = "g++ gcc gfortran"
else:
gcc_compilers = f"g++ g++-{gcc_version} gcc gcc-{gcc_version} gfortran gfortran-{gcc_version}"
@ -587,13 +598,94 @@ def install_cp2k_spack(
gcc_compilers = "g++ gcc gfortran"
else:
use_externals = "-ue"
output = rf"""
ARG BASE_IMAGE="ubuntu:24.04"
# Assemble docker file
output = (
install_base_image(
base_image=f"{base_image}", gcc_compilers=gcc_compilers, stage="build"
)
+ rf"""
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 {version} -gv {gcc_version} -mpi {mpi_mode} {use_externals}"
# Build and install CP2K
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv {version} -gv {gcc_version} -mpi {mpi_mode}"
"""
)
output += (
install_base_image(
base_image=f"{base_image}", gcc_compilers=gcc_compilers, stage="install"
)
+ rf"""
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 {testopts}"
# Create entrypoint and finalise container build
WORKDIR /mnt
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
CMD ["cp2k", "--help"]
"""
)
return output
# ======================================================================================
def install_base_image(
base_image: str,
gcc_compilers: str,
stage: str,
) -> str:
if stage == "build":
output = rf"""
ARG BASE_IMAGE="{base_image}"
###### Stage 1: Build CP2K ######
FROM "${{BASE_IMAGE}}" AS build_cp2k
"""
if base_image == "fedora:43":
output += rf"""
RUN dnf -qy install \
cmake \
{gcc_compilers} \
git \
libtool \
make \
ninja-build \
patch \
perl-core \
pkg-config \
python3 \
python3-devel \
unzip \
wget \
zlib-devel \
zlib-static \
&& dnf clean -q all
"""
elif base_image == "ubuntu:24.04":
output += rf"""
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
bzip2 \
ca-certificates \
@ -620,53 +712,34 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
xz-utils \
zstd \
&& rm -rf /var/lib/apt/lists/*
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
# Copy CP2K repository into container
WORKDIR /opt
COPY . cp2k/
# Build CP2K dependencies
WORKDIR /opt/cp2k
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cv {version} -gv {gcc_version} -mpi {mpi_mode} {use_externals}"
# Build and install CP2K
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv {version} -gv {gcc_version} -mpi {mpi_mode}"
"""
else:
print(f"ERROR: Unknown base image {base_image} specified")
elif stage == "install":
output = rf"""
###### Stage 2: Install CP2K ######
FROM "${{BASE_IMAGE}}" AS install_cp2k
# Install required packages
"""
if base_image == "fedora:43":
output += rf"""
RUN dnf -qy install \
{gcc_compilers} \
python3 \
&& dnf clean -q all
"""
elif base_image == "ubuntu:24.04":
output += rf"""
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
findutils \
{gcc_compilers} \
python3 \
&& rm -rf /var/lib/apt/lists/*
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 {testopts}"
# Create entrypoint and finalise container build
WORKDIR /mnt
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
CMD ["cp2k", "--help"]
"""
else:
print(f"ERROR: Unknown base image {base_image} specified")
else:
print(f"ERROR: Unknown stage {stage} specified")
return output