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Fix Dockerfiles
1 parent 4b6ce1c commit 4363b12

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Lines changed: 24 additions & 55 deletions

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‎Dockerfile.cuda‎

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@@ -24,6 +24,13 @@ RUN cd /tmp && \
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ln -s /usr/local/include/elpa_openmp-$ELPA_VER/elpa /usr/local/include/ && \
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cd /tmp && rm -rf elpa-$ELPA_VER
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# RapidJSON
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RUN cd /tmp && wget --quiet https://codeload.github.com/Tencent/rapidjson/tar.gz/24b5e7a -O rapidjson-24b5e7a.tar.gz
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RUN tar -xzf rapidjson-24b5e7a.tar.gz && cd rapidjson-24b5e7a
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RUN cmake -B build -DRAPIDJSON_BUILD_DOC=OFF -DRAPIDJSON_BUILD_EXAMPLES=OFF -DRAPIDJSON_BUILD_TESTS=OFF
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RUN cmake --build build --target install
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RUN cd /tmp && rm -r rapidjson-24b5e7a
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ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
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RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \

‎Dockerfile.gnu‎

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@@ -26,6 +26,13 @@ RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-wit
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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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# RapidJSON
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RUN cd /tmp && wget --quiet https://codeload.github.com/Tencent/rapidjson/tar.gz/24b5e7a -O rapidjson-24b5e7a.tar.gz
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RUN tar -xzf rapidjson-24b5e7a.tar.gz && cd rapidjson-24b5e7a
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RUN cmake -B build -DRAPIDJSON_BUILD_DOC=OFF -DRAPIDJSON_BUILD_EXAMPLES=OFF -DRAPIDJSON_BUILD_TESTS=OFF
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RUN cmake --build build --target install
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RUN cd /tmp && rm -r rapidjson-24b5e7a
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ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
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ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null

‎Dockerfile.intel‎

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@@ -1,63 +1,12 @@
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FROM ubuntu:22.04
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FROM intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu22.04
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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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pkg-config build-essential autoconf automake libtool
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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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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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# 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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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-mkl-sycl-devel \
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intel-oneapi-mkl-sycl-distributed-dft-devel \
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intel-oneapi-mpi-devel \
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intel-oneapi-vtune && \
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apt-get clean && \
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rm -rf /var/lib/apt/lists/*
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RUN ls -la /opt/intel/oneapi/mkl/latest/lib/intel64/*sycl*dft*
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RUN ls -la /opt/intel/oneapi/mkl/latest/lib/intel64/*dis*
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# Set oneAPI environment variables
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ENV ONEAPI_ROOT=/opt/intel/oneapi
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ENV I_MPI_ROOT=${ONEAPI_ROOT}/mpi/latest
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ENV MKLROOT=${ONEAPI_ROOT}/mkl/latest
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ENV CMPLR_ROOT=${ONEAPI_ROOT}/compiler/latest
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# Set library paths and include paths
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ENV LIBRARY_PATH=${ONEAPI_ROOT}/tbb/latest/lib/intel64/gcc4.8:${ONEAPI_ROOT}/mpi/latest/lib:${MKLROOT}/lib/intel64:${ONEAPI_ROOT}/compiler/latest/lib/:${LIBRARY_PATH}
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ENV LD_LIBRARY_PATH=${ONEAPI_ROOT}/tbb/latest/lib/intel64/gcc4.8:${ONEAPI_ROOT}/mpi/latest/lib:${MKLROOT}/lib/intel64:${ONEAPI_ROOT}/compiler/latest/lib/:${LD_LIBRARY_PATH}
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ENV PATH=${ONEAPI_ROOT}/vtune/latest/bin64:${ONEAPI_ROOT}/mpi/latest/bin:${MKLROOT}/bin/intel64:${ONEAPI_ROOT}/compiler/latest/bin:${PATH}
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ENV CPATH=${MKLROOT}/include:${ONEAPI_ROOT}/mpi/latest/include:${CPATH}
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ENV PKG_CONFIG_PATH=${MKLROOT}/lib/pkgconfig:${ONEAPI_ROOT}/mpi/latest/lib/pkgconfig:${PKG_CONFIG_PATH}
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# Set CMAKE related paths
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ENV CMAKE_PREFIX_PATH=${ONEAPI_ROOT}/tbb/latest:${MKLROOT}/lib/cmake:${ONEAPI_ROOT}/dpl/latest/lib/cmake:${ONEAPI_ROOT}/dnnl/latest/lib/cmake:${ONEAPI_ROOT}/dal/latest:${ONEAPI_ROOT}/compiler/latest:${CMAKE_PREFIX_PATH}
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SHELL ["/bin/bash", "-c"]
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ENV CC=mpiicx CXX=mpiicpx FC=mpiifx
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# Verify oneAPI installation
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RUN source ${ONEAPI_ROOT}/setvars.sh && \
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echo "=== Verify compiler ===" && \
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which mpiicx && mpiicx --version && \
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echo "=== Verify MKL ===" && \
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ls ${MKLROOT}/lib/intel64/ && \
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echo "=== Verify MPI ===" && \
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which mpirun && mpirun --version
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# https://elpa.mpcdf.mpg.de/software/tarball-archive/ELPA_TARBALL_ARCHIVE.html
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RUN source /opt/intel/oneapi/setvars.sh && \
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cd /tmp && \
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RUN cd /tmp && \
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ELPA_VER=2022.11.001 && \
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wget -q https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/$ELPA_VER/elpa-$ELPA_VER.tar.gz && \
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tar xzf elpa-$ELPA_VER.tar.gz && rm elpa-$ELPA_VER.tar.gz && \
@@ -68,8 +17,14 @@ RUN source /opt/intel/oneapi/setvars.sh && \
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ln -s /usr/local/include/elpa_openmp-$ELPA_VER/elpa /usr/local/include/ && \
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cd /tmp && rm -rf elpa-$ELPA_VER
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# rapidjson and libtorch
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RUN cd /tmp && git clone --depth 1 https://github.com/Tencent/rapidjson.git && cp -r rapidjson/include/rapidjson /usr/include/ && rm -rf rapidjson
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# RapidJSON
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RUN cd /tmp && wget --quiet https://codeload.github.com/Tencent/rapidjson/tar.gz/24b5e7a -O rapidjson-24b5e7a.tar.gz
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RUN tar -xzf rapidjson-24b5e7a.tar.gz && cd rapidjson-24b5e7a
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RUN cmake -B build -DRAPIDJSON_BUILD_DOC=OFF -DRAPIDJSON_BUILD_EXAMPLES=OFF -DRAPIDJSON_BUILD_TESTS=OFF
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RUN cmake --build build --target install
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RUN cd /tmp && rm -r rapidjson-24b5e7a
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# LibTorch (Note: Using pre-built Torch library with MKL might cause issues)
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RUN wget -q https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip -O /tmp/libtorch.zip && \
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unzip -q /tmp/libtorch.zip -d /opt && rm -f /tmp/libtorch.zip
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ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake:${CMAKE_PREFIX_PATH}

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