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https://github.com/cp2k/cp2k.git
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22d13e016e
Test the latest Intel oneAPI HPC Toolkit version with ssmp and psmp using the new ifx Fortran compiler. The existing Intel tests use still the old ifort compiler.
120 lines
3.8 KiB
Text
120 lines
3.8 KiB
Text
#
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# This file was created by generate_dockerfiles.py.
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_gcc8 ../../
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#
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FROM ubuntu:20.04
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# Install Ubuntu packages.
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RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
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apt-get update -qq && apt-get install -qq --no-install-recommends \
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cmake \
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gcc-8 \
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g++-8 \
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gfortran-8 \
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libfftw3-dev \
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libopenblas-dev \
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libgsl-dev \
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libhdf5-dev \
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&& rm -rf /var/lib/apt/lists/*
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# Create links in /usr/local/bin to overrule links in /usr/bin.
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RUN ln -sf /usr/bin/gcc-8 /usr/local/bin/gcc && \
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ln -sf /usr/bin/g++-8 /usr/local/bin/g++ && \
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ln -sf /usr/bin/gfortran-8 /usr/local/bin/gfortran
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# Install requirements for the toolchain.
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WORKDIR /opt/cp2k-toolchain
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COPY ./tools/toolchain/install_requirements*.sh ./
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RUN ./install_requirements.sh ubuntu
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# Install the toolchain.
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RUN mkdir scripts
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COPY ./tools/toolchain/scripts/VERSION \
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./tools/toolchain/scripts/parse_if.py \
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./tools/toolchain/scripts/tool_kit.sh \
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./tools/toolchain/scripts/common_vars.sh \
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./tools/toolchain/scripts/signal_trap.sh \
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./tools/toolchain/scripts/get_openblas_arch.sh \
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./scripts/
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COPY ./tools/toolchain/install_cp2k_toolchain.sh .
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RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=no \
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--with-gcc=system \
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--with-cmake=system \
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--with-dbcsr=no \
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--with-fftw=system \
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--with-openblas=system \
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--with-gsl=system \
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--with-hdf5=system \
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--with-libgrpp=no \
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--with-libint=install \
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--with-libxc=install \
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--with-libxsmm=install \
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--with-libvori=install \
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--with-spglib=no \
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--dry-run
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/
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RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/
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RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/
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RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/
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RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/
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RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/
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RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/
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RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/
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RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/
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RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/
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RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/arch_base.tmpl \
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./tools/toolchain/scripts/generate_arch_files.sh \
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./scripts/
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RUN ./scripts/generate_arch_files.sh && rm -rf ./build
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# Install CP2K using local.ssmp.
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WORKDIR /opt/cp2k
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COPY ./Makefile .
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COPY ./src ./src
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COPY ./exts ./exts
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COPY ./tools/build_utils ./tools/build_utils
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RUN /bin/bash -c " \
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mkdir -p arch && \
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ln -vs /opt/cp2k-toolchain/install/arch/local.ssmp ./arch/"
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COPY ./data ./data
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COPY ./tests ./tests
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COPY ./tools/regtesting ./tools/regtesting
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# Run regression tests.
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ARG TESTOPTS="--skipdir=QS/regtest-rs-dhft"
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COPY ./tools/docker/scripts/test_regtest.sh ./
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RUN /bin/bash -o pipefail -c " \
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TESTOPTS='${TESTOPTS}' \
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./test_regtest.sh 'local' 'ssmp' |& tee report.log && \
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rm -rf regtesting"
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# Output the report if the image is old and was therefore pulled from the build cache.
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CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
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ENTRYPOINT []
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#EOF
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