mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 14:35:15 -04:00
96 lines
2.5 KiB
Text
96 lines
2.5 KiB
Text
#
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# This file was created by generate_dockerfiles.py.
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# Usage: ./spack_cache_start.sh; podman build --shm-size=1g -t spack_psmp-opensuse -f ./Dockerfile.test_spack_psmp-opensuse ../../
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#
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ARG BASE_IMAGE="opensuse/leap:16.0"
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###### Stage 1: Build CP2K dependencies ######
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FROM "${BASE_IMAGE}" AS build_deps
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RUN zypper --non-interactive --quiet ref && \
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zypper --non-interactive --quiet in --no-recommends \
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bzip2 \
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cmake \
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diffutils \
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findutils \
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gcc gcc13 gcc-c++ gcc13-c++ gcc-fortran gcc13-fortran \
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git \
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gzip \
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libssh-devel \
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libopenssl-devel \
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libtool \
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lsb-release \
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make \
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patch \
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pkgconf \
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python313 \
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python313-devel \
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unzip \
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wget \
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xz \
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zstd \
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&& zypper --non-interactive --quiet clean --all
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ARG IMAGE_TAG
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ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-opensuse}
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ARG SPACK_CACHE
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ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}"
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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COPY ./tools/spack ./tools/spack
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COPY ./tools/docker ./tools/docker
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COPY ./make_cp2k.sh .
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi mpich -ue
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###### Stage 2: Build CP2K ######
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FROM build_deps AS build_cp2k
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COPY ./src ./src
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COPY ./data ./data
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COPY ./tools/build_utils ./tools/build_utils
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COPY ./cmake ./cmake
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COPY ./CMakeLists.txt .
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RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi mpich
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###### Stage 3: Install CP2K ######
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FROM "${BASE_IMAGE}" AS install_cp2k
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RUN zypper --non-interactive --quiet ref && \
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zypper --non-interactive --quiet in --no-recommends \
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gcc gcc13 gcc-c++ gcc13-c++ gcc-fortran gcc13-fortran \
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python313 \
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&& zypper --non-interactive --quiet clean --all
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WORKDIR /opt/cp2k
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# Install CP2K dependencies built with spack
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COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack
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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 ./tests ./tests
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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 ./benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests --keepalive || echo "ERROR: Tests failed"
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# Create entrypoint and finalise container build
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WORKDIR /mnt
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ENTRYPOINT ["/opt/cp2k/install/bin/launch"]
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CMD ["cp2k", "--help", "--version"]
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