mirror of
https://github.com/cp2k/cp2k.git
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Use make_cp2k.sh script for CI/CD testing
This commit is contained in:
Matthias Krack
parent
cd22e438c1
commit
1bb5f7d1d6
2 changed files with 30 additions and 123 deletions
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@ -3,81 +3,46 @@
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# A stand-alone build in this folder can be performed with:
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# podman build --build-arg DEPS_IMAGE=<image id> --shm-size=1g -f build_cp2k_spack.Dockerfile ../../
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#
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# Author: Matthias Krack
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# Author: Matthias Krack (MK)
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#
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# Stage 2a: Build CP2K
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ARG BASE_IMAGE="ubuntu:24.04"
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ARG DEPS_IMAGE=""
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FROM ${DEPS_IMAGE} AS build_cp2k
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###### Stage 2a: Build CP2K ######
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FROM "${DEPS_IMAGE}" AS build_cp2k
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# Store build arguments from base image needed in next stage
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RUN echo "${CP2K_VERSION}" >/CP2K_VERSION
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# Build CP2K with CMake
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WORKDIR /opt/cp2k
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COPY ./CMakeLists.txt ./
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COPY ./benchmarks/CI ./benchmarks/CI
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COPY ./cmake ./cmake
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COPY ./data ./data
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COPY ./src ./src
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COPY ./tests ./tests
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COPY ./tools/build_utils ./tools/build_utils
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# Run CMake
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RUN /bin/bash -c -o pipefail "source ./cmake/cmake_cp2k.sh spack ${CP2K_VERSION}"
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# Build CP2K
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RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv ${CP2K_VERSION}"
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# Compile CP2K
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ARG LOG_LINES
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ENV LOG_LINES=${LOG_LINES:-200}
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WORKDIR /opt/cp2k/build
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RUN /bin/bash -c -o pipefail " \
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echo -e '\nCompiling CP2K ... \c'; \
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if ninja --verbose &>ninja.log; then \
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echo -e 'done\n'; \
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echo -e 'Installing CP2K ... \c'; \
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if ninja --verbose install &>install.log; then \
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echo -e 'done\n'; \
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else \
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echo -e 'failed\n'; \
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tail -n ${LOG_LINES} install.log; \
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fi; \
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cat cmake.log ninja.log install.log | gzip >build_cp2k.log.gz; \
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else \
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echo -e 'failed\n'; \
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tail -n ${LOG_LINES} ninja.log; \
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cat cmake.log ninja.log | gzip >build_cp2k.log.gz; \
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fi"
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###### Stage 2: Install CP2K ######
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# Stage 2b: Install CP2K
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FROM ${BASE_IMAGE} AS install_cp2k
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FROM "${BASE_IMAGE}" AS install_cp2k
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# Install required packages
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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g++ \
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gcc \
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gfortran \
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hwloc \
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libhwloc-dev \
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python3 && rm -rf /var/lib/apt/lists/*
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python3 \
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&& rm -rf /var/lib/apt/lists/*
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# Import build arguments from base image
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COPY --from=build_cp2k /CP2K_VERSION /
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# Install CP2K dependencies built with Spack
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WORKDIR /opt
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COPY --from=build_cp2k /opt/spack ./spack
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# Install CP2K binaries
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WORKDIR /opt/cp2k
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COPY --from=build_cp2k /opt/cp2k/bin ./bin
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# Install CP2K libraries
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COPY --from=build_cp2k /opt/cp2k/lib ./lib
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# Install CP2K dependencies built with spack
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COPY --from=build_cp2k /opt/cp2k/spack/spack-1.1.0/opt/spack ./spack/spack-1.1.0/opt/spack
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# Install CP2K database files
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COPY --from=build_cp2k /opt/cp2k/share ./share
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# Install CP2K
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COPY --from=build_cp2k /opt/cp2k/install ./install
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# Install CP2K regression tests
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COPY --from=build_cp2k /opt/cp2k/tests ./tests
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@ -86,35 +51,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Import compressed build log file
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COPY --from=build_cp2k /opt/cp2k/build/build_cp2k.log.gz /opt/cp2k/build/build_cp2k.log.gz
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# Run CP2K regression test
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RUN /bin/bash -o pipefail -c "/opt/cp2k/install/bin/entrypoint.sh /opt/cp2k/install/bin/run_tests"
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# Create links to CP2K binaries
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WORKDIR /opt/cp2k/bin
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RUN CP2K_VERSION=$(cat /CP2K_VERSION) && \
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ln -sf cp2k.${CP2K_VERSION} cp2k && \
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ln -sf cp2k.${CP2K_VERSION} cp2k.$(echo ${CP2K_VERSION} | sed "s/smp/opt/") && \
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ln -sf cp2k.${CP2K_VERSION} cp2k_shell
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# Update library search path
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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
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# Create entrypoint script file
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RUN printf "#!/bin/bash\n\
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ulimit -c 0 -s unlimited\n\
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\
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export OMP_STACKSIZE=64M\n\
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export PATH=/opt/cp2k/bin:/opt/spack/view/bin:\${PATH}\n\
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exec \"\$@\"" \
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>/opt/cp2k/bin/entrypoint.sh && chmod 755 /opt/cp2k/bin/entrypoint.sh
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# Create shortcut for regression test
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RUN printf "/opt/cp2k/tests/do_regtest.py \$* /opt/cp2k/bin $(cat /CP2K_VERSION)" \
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>/opt/cp2k/bin/run_tests && chmod 755 /opt/cp2k/bin/run_tests
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# Define entrypoint
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# Create entrypoint and finalise container build
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WORKDIR /mnt
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ENTRYPOINT ["/opt/cp2k/bin/entrypoint.sh"]
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ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
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CMD ["cp2k", "--help"]
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# EOF
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@ -3,13 +3,13 @@
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# A stand-alone build in this folder can be performed with:
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# podman build --shm-size=1g -f build_deps_spack.Dockerfile ../../
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#
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# Author: Matthias Krack
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# Author: Matthias Krack (MK)
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#
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# Stage 1: Create a base image providing the dependencies for building a CP2K binary
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ARG BASE_IMAGE="ubuntu:24.04"
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FROM ${BASE_IMAGE} AS build_deps
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FROM "${BASE_IMAGE}" AS build_deps
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# Install packages required to build the CP2K dependencies with Spack
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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@ -21,8 +21,6 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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gfortran \
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git \
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gnupg \
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hwloc \
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libhwloc-dev \
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libssh-dev \
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libssl-dev \
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libtool \
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@ -34,57 +32,26 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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pkgconf \
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python3 \
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python3-dev \
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python3-pip \
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python3-venv \
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unzip \
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wget \
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xxd \
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xz-utils \
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zstd && rm -rf /var/lib/apt/lists/*
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zstd \
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&& rm -rf /var/lib/apt/lists/*
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# Retrieve the number of available CPU cores
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ARG NUM_PROCS
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ENV NUM_PROCS=${NUM_PROCS:-32}
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# Install Spack and Spack packages
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WORKDIR /root/spack
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ARG SPACK_VERSION
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ENV SPACK_VERSION=${SPACK_VERSION:-1.1.0}
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ARG SPACK_PACKAGES_VERSION
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ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.11.0}
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ARG SPACK_REPO=https://github.com/spack/spack
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ENV SPACK_ROOT=/opt/spack-${SPACK_VERSION}
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ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages
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ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION}
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RUN mkdir -p ${SPACK_ROOT} \
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&& wget -q ${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz \
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&& tar -xzf v${SPACK_VERSION}.tar.gz -C /opt && rm -f v${SPACK_VERSION}.tar.gz \
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&& mkdir -p ${SPACK_PACKAGES_ROOT} \
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&& wget -q ${SPACK_PACKAGES_REPO}/archive/v${SPACK_PACKAGES_VERSION}.tar.gz \
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&& tar -xzf v${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f v${SPACK_PACKAGES_VERSION}.tar.gz
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ENV PATH="${SPACK_ROOT}/bin:${PATH}"
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# Add Spack packages builtin repository
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RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
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# Find all compilers
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RUN spack compiler find
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# Find all external packages
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RUN spack external find --all --not-buildable
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# Copy Spack configuration and build recipes
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ARG CP2K_VERSION
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ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
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COPY ./tools/spack/cp2k_deps_${CP2K_VERSION}.yaml ./
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RUN sed -i -e "s/~xpmem/+xpmem/" cp2k_deps_${CP2K_VERSION}.yaml
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COPY ./tools/spack/spack_repo/cp2k_dev ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
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RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
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RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \
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spack -e myenv repo list
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# Install CP2K dependencies via Spack
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RUN spack -e myenv concretize -f
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RUN spack -e myenv env depfile -o spack_makefile
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RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
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# Copy CP2K repository into container
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WORKDIR /opt
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COPY . cp2k/
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# EOF
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cray -cv ${CP2K_VERSION}"
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