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| Original file line number | Diff line number | Diff line change |
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| # | ||
| # This file was created by generate_dockerfiles.py. | ||
| # Usage: docker build -f ./Dockerfile.test_gcc11 ../../ | ||
| # | ||
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| FROM ubuntu:22.04 | ||
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| # Install Ubuntu packages. | ||
| RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \ | ||
| apt-get update -qq && apt-get install -qq --no-install-recommends \ | ||
| cmake \ | ||
| gcc-11 \ | ||
| g++-11 \ | ||
| gfortran-11 \ | ||
| fftw3-dev \ | ||
| libopenblas-dev \ | ||
| libgsl-dev \ | ||
| libhdf5-dev \ | ||
| && rm -rf /var/lib/apt/lists/* | ||
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| # Create links in /usr/local/bin to overrule links in /usr/bin. | ||
| RUN ln -sf /usr/bin/gcc-11 /usr/local/bin/gcc && \ | ||
| ln -sf /usr/bin/g++-11 /usr/local/bin/g++ && \ | ||
| ln -sf /usr/bin/gfortran-11 /usr/local/bin/gfortran | ||
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| # Install requirements for the toolchain. | ||
| WORKDIR /opt/cp2k-toolchain | ||
| COPY ./tools/toolchain/install_requirements*.sh ./ | ||
| RUN ./install_requirements.sh ubuntu | ||
|
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| # Install the toolchain. | ||
| RUN mkdir scripts | ||
| COPY ./tools/toolchain/scripts/VERSION \ | ||
| ./tools/toolchain/scripts/parse_if.py \ | ||
| ./tools/toolchain/scripts/tool_kit.sh \ | ||
| ./tools/toolchain/scripts/common_vars.sh \ | ||
| ./tools/toolchain/scripts/signal_trap.sh \ | ||
| ./tools/toolchain/scripts/get_openblas_arch.sh \ | ||
| ./scripts/ | ||
| COPY ./tools/toolchain/install_cp2k_toolchain.sh . | ||
| RUN ./install_cp2k_toolchain.sh \ | ||
| --mpi-mode=no \ | ||
| --with-gcc=system \ | ||
| --with-cmake=system \ | ||
| --with-fftw=system \ | ||
| --with-openblas=system \ | ||
| --with-gsl=system \ | ||
| --with-hdf5=system \ | ||
| --with-libxc=install \ | ||
| --with-libxsmm=install \ | ||
| --with-libint=install \ | ||
| --with-libvori=install \ | ||
| --dry-run | ||
|
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| # Dry-run leaves behind config files for the followup install scripts. | ||
| # This breaks up the lengthy installation into smaller docker build steps. | ||
| COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ | ||
| RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ | ||
| RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ | ||
| RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ | ||
| RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ | ||
| RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ | ||
| RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ | ||
| RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ | ||
| RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ | ||
| RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build | ||
|
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| COPY ./tools/toolchain/scripts/arch_base.tmpl \ | ||
| ./tools/toolchain/scripts/generate_arch_files.sh \ | ||
| ./scripts/ | ||
| RUN ./scripts/generate_arch_files.sh && rm -rf ./build | ||
|
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| # Install CP2K using local.ssmp. | ||
| WORKDIR /opt/cp2k | ||
| COPY ./Makefile . | ||
| COPY ./src ./src | ||
| COPY ./exts ./exts | ||
| COPY ./tools/build_utils ./tools/build_utils | ||
| RUN /bin/bash -c " \ | ||
| mkdir -p arch && \ | ||
| ln -vs /opt/cp2k-toolchain/install/arch/local.ssmp ./arch/ && \ | ||
| echo 'Compiling cp2k...' && \ | ||
| source /opt/cp2k-toolchain/install/setup && \ | ||
| ( make -j ARCH=local VERSION=ssmp &> /dev/null || true )" | ||
| COPY ./data ./data | ||
| COPY ./tests ./tests | ||
| COPY ./tools/regtesting ./tools/regtesting | ||
|
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| # Run regression tests. | ||
| ARG TESTOPTS="" | ||
| COPY ./tools/docker/scripts/test_regtest.sh ./ | ||
| RUN /bin/bash -c " \ | ||
| TESTOPTS="${TESTOPTS}" \ | ||
| ./test_regtest.sh 'local' 'ssmp' |& tee report.log && \ | ||
| rm -rf regtesting" | ||
|
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| # 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)/' | ||
|
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| #EOF |
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