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|
#
# This file was created by generate_dockerfiles.py.
# Usage: podman build --shm-size=1g -f ./Dockerfile.test_spack ../../
#
FROM ubuntu:24.04
# Install packages required to build the CP2K dependencies with Spack
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
bzip2 \
ca-certificates \
cmake \
g++ \
gcc \
gfortran \
git \
gnupg \
hwloc \
libhwloc-dev \
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 and activate a virtual environment for Python packages
RUN python3 -m venv /opt/venv
ENV PATH="/opt/venv/bin:${PATH}"
RUN pip3 install --quiet boto3==1.38.11 google-cloud-storage==3.1.0
# Retrieve the number of available CPU cores
ARG NUM_PROCS
ENV NUM_PROCS=${NUM_PROCS:-32}
# Install Spack and Spack packages
WORKDIR /root/spack
ARG SPACK_VERSION
ENV SPACK_VERSION=${SPACK_VERSION:-1.0.0}
ARG SPACK_PACKAGES_VERSION
ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.07.0}
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 ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
# Find all compilers
RUN spack compiler find
# Find all external packages
RUN spack external find --all --not-buildable
# Add local Spack cache
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
COPY ./tools/docker/scripts/setup_spack_cache.sh ./
RUN ./setup_spack_cache.sh
# Copy Spack configuration and build recipes
ARG CP2K_VERSION
ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
ARG CP2K_BUILD_TYPE
ENV CP2K_BUILD_TYPE=${CP2K_BUILD_TYPE:-all}
COPY ./tools/spack/cp2k_deps_${CP2K_BUILD_TYPE}_${CP2K_VERSION}.yaml ./
COPY ./tools/spack/cp2k_dev_repo ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/
RUN spack env create myenv cp2k_deps_${CP2K_BUILD_TYPE}_${CP2K_VERSION}.yaml && \
spack -e myenv repo list
# Install CP2K dependencies via Spack
RUN spack -e myenv concretize -f
ENV SPACK_ENV_VIEW="${SPACK_ROOT}/var/spack/environments/myenv/spack-env/view"
RUN spack -e myenv env depfile -o spack_makefile && \
make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse && \
cp -ar ${SPACK_ENV_VIEW}/bin ${SPACK_ENV_VIEW}/include ${SPACK_ENV_VIEW}/lib /opt/spack
# Install CP2K sources.
WORKDIR /opt/cp2k
COPY ./src ./src
COPY ./data ./data
COPY ./tests ./tests
COPY ./tools/build_utils ./tools/build_utils
COPY ./cmake ./cmake
COPY ./CMakeLists.txt .
# Build CP2K with CMake and run regression tests.
ARG TESTOPTS=""
COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_regtest_cmake.sh ./
RUN /bin/bash -o pipefail -c " \
TESTOPTS='${TESTOPTS}' \
./test_regtest_cmake.sh spack_all psmp |& tee report.log && \
rm -rf regtesting"
# Output the report if the image is old and was therefore pulled from the build cache.
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
ENTRYPOINT []
#EOF
|
