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Update Dockerfile: streamline oneAPI installation and improve environment setup
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‎Dockerfile.intel‎

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# Base image
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FROM ubuntu:22.04
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# allow selecting oneAPI minor version at build time
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ARG ONEAPI_VER=2025.3
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ENV ONEAPI_VER=${ONEAPI_VER}
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# Basic build tools
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RUN apt-get update && apt-get install -y \
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bc cmake git gnupg gcc g++ python3-numpy sudo wget vim unzip \
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libcereal-dev libxc-dev libgtest-dev libgmock-dev libbenchmark-dev
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bc cmake git gnupg gcc g++ python3-numpy wget unzip ca-certificates \
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vim sudo build-essential curl pkg-config \
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libcereal-dev libxc-dev libgtest-dev libgmock-dev libbenchmark-dev \
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&& rm -rf /var/lib/apt/lists/*
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# Following steps by https://software.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers/apt.html .
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# Add Intel apt repo
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RUN wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \
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| gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null && \
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echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" \
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| sudo tee /etc/apt/sources.list.d/oneAPI.list
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| gpg --dearmor --yes -o /usr/share/keyrings/oneapi-archive-keyring.gpg \
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&& echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" \
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> /etc/apt/sources.list.d/oneAPI.list
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# To save disk space, only install the essential components, but not the whole toolkit.
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RUN apt-get update && \
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apt-get install -y \
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# Install essential oneAPI components (avoid pinning an exact mpi minor version)
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RUN apt-get update && apt-get install -y \
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intel-oneapi-compiler-dpcpp-cpp \
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intel-oneapi-compiler-fortran \
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intel-oneapi-mkl-devel \
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intel-oneapi-mpi-devel="2021.11.*" \
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intel-oneapi-vtune && \
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rm /opt/intel/oneapi/mpi/latest && ln -s /opt/intel/oneapi/mpi/2021.11 /opt/intel/oneapi/mpi/latest
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ENV I_MPI_ROOT=/opt/intel/oneapi/mpi/latest \
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LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest/lib:/opt/intel/oneapi/mkl/latest/lib/:/opt/intel/oneapi/ippcp/latest/lib/:/opt/intel/oneapi/ipp/latest/lib:/opt/intel/oneapi/dpl/latest/lib:/opt/intel/oneapi/dnnl/latest/lib:/opt/intel/oneapi/dal/latest/lib:/opt/intel/oneapi/compiler/latest/lib:/opt/intel/oneapi/ccl/latest/lib/ \
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LD_LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest/opt/mpi/libfabric/lib:/opt/intel/oneapi/mpi/latest/lib:/opt/intel/oneapi/mkl/latest/lib:/opt/intel/oneapi/itac/latest/slib:/opt/intel/oneapi/ippcp/latest/lib/:/opt/intel/oneapi/ipp/latest/lib:/opt/intel/oneapi/dpl/latest/lib:/opt/intel/oneapi/dnnl/latest/lib:/opt/intel/oneapi/debugger/latest/opt/debugger/lib:/opt/intel/oneapi/dal/latest/lib:/opt/intel/oneapi/compiler/latest/opt/oclfpga/host/linux64/lib:/opt/intel/oneapi/compiler/latest/opt/compiler/lib:/opt/intel/oneapi/compiler/latest/lib:/opt/intel/oneapi/ccl/latest/lib/ \
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PATH=/opt/intel/oneapi/vtune/latest/bin64:/opt/intel/oneapi/mpi/latest/opt/mpi/libfabric/bin:/opt/intel/oneapi/mpi/latest/bin:/opt/intel/oneapi/mkl/latest/bin/:/opt/intel/oneapi/itac/latest/bin:/opt/intel/oneapi/inspector/latest/bin64:/opt/intel/oneapi/dpcpp-ct/latest/bin:/opt/intel/oneapi/dev-utilities/latest/bin:/opt/intel/oneapi/debugger/latest/opt/debugger/bin:/opt/intel/oneapi/compiler/latest/opt/oclfpga/bin:/opt/intel/oneapi/compiler/latest/bin:/opt/intel/oneapi/advisor/latest/bin64:/opt/mamba/bin:/opt/mamba/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin \
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MKLROOT=/opt/intel/oneapi/mkl/latest \
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FI_PROVIDER_PATH=/opt/intel/oneapi/mpi/latest/opt/mpi/libfabric/lib/prov:/usr/lib/x86_64-linux-gnu/libfabric \
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CMAKE_PREFIX_PATH=/opt/intel/oneapi/tbb/latest/env/..:/opt/intel/oneapi/mkl/latest/lib/cmake:/opt/intel/oneapi/ipp/latest/lib/cmake/ipp:/opt/intel/oneapi/dpl/latest/lib/cmake/oneDPL:/opt/intel/oneapi/dnnl/latest/lib/cmake:/opt/intel/oneapi/dal/latest:/opt/intel/oneapi/compiler/latest \
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CMPLR_ROOT=/opt/intel/oneapi/compiler/latest
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intel-oneapi-mpi-devel \
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intel-oneapi-vtune \
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&& rm -rf /var/lib/apt/lists/*
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# Normalize 'latest' symlinks for mkl/mpi if possible; prefer requested ONEAPI_VER when present
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RUN set -eux; \
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mkdir -p /opt/intel/oneapi; \
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if [ -d "/opt/intel/oneapi/mkl/${ONEAPI_VER}" ]; then \
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ln -sfn "/opt/intel/oneapi/mkl/${ONEAPI_VER}" /opt/intel/oneapi/mkl/latest; \
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elif [ -d /opt/intel/oneapi/mkl ]; then \
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ver=$(ls -1 /opt/intel/oneapi/mkl | sort -V | tail -n1 || true); \
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[ -n "$ver" ] && ln -sfn "/opt/intel/oneapi/mkl/$ver" /opt/intel/oneapi/mkl/latest || true; \
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fi; \
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if [ -d "/opt/intel/oneapi/mpi/${ONEAPI_VER}" ]; then \
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ln -sfn "/opt/intel/oneapi/mpi/${ONEAPI_VER}" /opt/intel/oneapi/mpi/latest; \
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elif [ -d /opt/intel/oneapi/mpi ]; then \
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ver=$(ls -1 /opt/intel/oneapi/mpi | sort -V | tail -n1 || true); \
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[ -n "$ver" ] && ln -sfn "/opt/intel/oneapi/mpi/$ver" /opt/intel/oneapi/mpi/latest || true; \
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fi; \
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echo "MKL dirs:"; ls -la /opt/intel/oneapi/mkl || true; \
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echo "MPI dirs:"; ls -la /opt/intel/oneapi/mpi || true
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# Set consistent envs referencing 'latest' symlink
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ENV I_MPI_ROOT=/opt/intel/oneapi/mpi/latest
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ENV MKLROOT=/opt/intel/oneapi/mkl/latest
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ENV LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest/lib:/opt/intel/oneapi/mkl/latest/lib
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ENV LD_LIBRARY_PATH=/opt/intel/oneapi/mpi/latest/lib:/opt/intel/oneapi/mkl/latest/lib
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ENV PATH=/opt/intel/oneapi/mpi/latest/bin:/opt/intel/oneapi/mkl/latest/bin:$PATH
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ENV CMAKE_PREFIX_PATH=/opt/intel/oneapi/mkl/latest/lib/cmake
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SHELL ["/bin/bash", "-c"]
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ENV CC=mpiicx CXX=mpiicpx FC=mpiifx
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# https://elpa.mpcdf.mpg.de/software/tarball-archive/ELPA_TARBALL_ARCHIVE.html
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RUN source /opt/intel/oneapi/setvars.sh && \
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# Build ELPA (example dependency)
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RUN source /opt/intel/oneapi/setvars.sh >/dev/null 2>&1 || true; \
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cd /tmp && \
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ELPA_VER=2022.11.001 && \
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ELPA_VER=2025.06.001 && \
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wget -q https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/$ELPA_VER/elpa-$ELPA_VER.tar.gz && \
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tar xzf elpa-$ELPA_VER.tar.gz && rm elpa-$ELPA_VER.tar.gz && \
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tar xzf elpa-$ELPA_VER.tar.gz && rm elpa-$ELPA_VER.tar.gz && \
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cd elpa-$ELPA_VER && mkdir build && cd build && \
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../configure CFLAGS="-O3 -march=native" FCFLAGS="-O3 -qmkl=cluster" --enable-openmp && \
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make -j`nproc` && \
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make PREFIX=/usr/local install && \
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ln -s /usr/local/include/elpa_openmp-$ELPA_VER/elpa /usr/local/include/ && \
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make -j"$(nproc)" && make PREFIX=/usr/local install && \
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ln -sfn /usr/local/include/elpa_openmp-$ELPA_VER/elpa /usr/local/include/elpa || true && \
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cd /tmp && rm -rf elpa-$ELPA_VER
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RUN cd /tmp && git clone https://github.com/Tencent/rapidjson.git && cp -r rapidjson/include/rapidjson /usr/include/ \
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&& rm -rf rapidjson
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RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip \
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--no-check-certificate --quiet -O libtorch.zip && \
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unzip -q libtorch.zip -d /opt && rm libtorch.zip
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ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
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# rapidjson and libtorch
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RUN cd /tmp && git clone --depth 1 https://github.com/Tencent/rapidjson.git && cp -r rapidjson/include/rapidjson /usr/include/ && rm -rf rapidjson
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RUN wget -q https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip -O /tmp/libtorch.zip && \
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unzip -q /tmp/libtorch.zip -d /opt && rm -f /tmp/libtorch.zip
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ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake:${CMAKE_PREFIX_PATH}
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# Clone and build abacus (optional during image build; keep for CI image)
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ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
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RUN source /opt/intel/oneapi/setvars.sh && \
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git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
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RUN set -eux; source /opt/intel/oneapi/setvars.sh >/dev/null 2>&1 || true; \
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cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
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cd abacus-develop && \
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cmake -B build -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
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cmake --build build -j`nproc` && \
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cmake --build build -j"$(nproc)" && \
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cmake --install build && \
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rm -rf build && \
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abacus --version
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#&& rm -rf abacus-develop
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/usr/bin/abacus --version || true && \
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rm -rf /tmp/abacus-develop /tmp/abacus-develop.tar.gz
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# Default entry
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CMD ["/bin/bash"]

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