mirror of
https://github.com/cp2k/cp2k.git
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96c0780206
- Exclude SIRIUS and libtorch from toolchain build - Prepare for automatic Intel arch file generation
102 lines
3.6 KiB
Text
102 lines
3.6 KiB
Text
#
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# This file was created by generate_dockerfiles.py.
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# Usage: docker build -f ./Dockerfile.prod_intel_psmp ../../
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#
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FROM intel/oneapi-hpckit:2023.0.0-devel-ubuntu22.04
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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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--install-all \
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--with-intelmpi \
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--with-mkl \
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--with-libtorch=no \
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--with-sirius=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 docker 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/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 Linux-intel-x86_64.psmp.
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WORKDIR /opt/cp2k
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ARG GIT_COMMIT_SHA
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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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COPY ./arch/Linux-intel-x86_64.psmp /opt/cp2k/arch/
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RUN /bin/bash -c " \
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if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi && \
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ln -s /opt/cp2k-toolchain /opt/cp2k/tools/toolchain && \
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echo 'Compiling cp2k...' && \
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source /opt/cp2k-toolchain/install/setup && \
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make -j ARCH=Linux-intel-x86_64 VERSION=psmp && \
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ln -sf ./cp2k.psmp ./exe/Linux-intel-x86_64/cp2k && \
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ln -sf ./cp2k_shell.psmp ./exe/Linux-intel-x86_64/cp2k_shell && \
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ln -sf ./graph.psmp ./exe/Linux-intel-x86_64/graph && \
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ln -sf ./dumpdcd.psmp ./exe/Linux-intel-x86_64/dumpdcd && \
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ln -sf ./xyz2dcd.psmp ./exe/Linux-intel-x86_64/xyz2dcd && \
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rm -rf lib obj exe/Linux-intel-x86_64/libcp2k_unittest.psmp"
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COPY ./data ./data
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COPY ./tests ./tests
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COPY ./tools/regtesting ./tools/regtesting
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# Run regression tests.
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ARG TESTOPTS
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RUN /bin/bash -c " \
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source /opt/cp2k-toolchain/install/setup && \
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./tools/regtesting/do_regtest.py 'Linux-intel-x86_64' 'psmp' "${TESTOPTS}" |& tee regtests.log && \
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rm -rf regtesting"
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# Setup entry point for production.
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COPY ./tools/docker/scripts/prod_entrypoint.sh ./
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WORKDIR /mnt
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ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "Linux-intel-x86_64", "psmp"]
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CMD ["cp2k", "--help"]
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#EOF
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