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[Fix]Install libraries for PEXSI and update abacus build
Added installation steps for GKlib, METIS, ParMETIS, SuperLU_DIST, and PEXSI in the Dockerfile. Updated the abacus build process to use a specific version.
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‎Dockerfile.intel‎

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@@ -74,14 +74,119 @@ RUN wget -q https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-
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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:${CMAKE_PREFIX_PATH}
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###### PEXSI PART: pexsi and gklib and metis and parmetis and superlu_dist
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ENV GKLIB_VERSION="master"
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ENV METIS_VERSION="master"
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ENV PARMETIS_VERSION="main"
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ENV SUPERLU_DIST_VERSION=7.2.0
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ENV PEXSI_VERSION=2.0.0
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ENV GKLIB_ROOT=/usr/local/gklib-${GKLIB_VERSION}
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ENV METIS32_ROOT=/usr/local/metis32-${METIS_VERSION}
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ENV PARMETIS32_ROOT=/usr/local/parmetis32-${PARMETIS_VERSION}
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ENV PEXSI32_ROOT=/usr/local/pexsi32-${PEXSI_VERSION}
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ENV SUPERLU_DIST32_ROOT=/usr/local/superlu_dist32-${SUPERLU_DIST_VERSION}
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# 2. install GKlib
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RUN wget https://codeload.github.com/KarypisLab/GKlib/zip/refs/heads/${GKLIB_VERSION} -O GKlib-${GKLIB_VERSION}.zip && \
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unzip GKlib-${GKLIB_VERSION}.zip && \
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cd GKlib-${GKLIB_VERSION} && \
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make config shared=1 prefix=${GKLIB_ROOT} openmp=set && \
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make -j$(nproc) && \
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make install && \
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ls ${GKLIB_ROOT}/lib && \
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cp ${GKLIB_ROOT}/lib/libGKlib.so.0 ${GKLIB_ROOT}/lib/libGKlib.so && \
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cd / && rm -rf GKlib-${GKLIB_VERSION} GKlib-${GKLIB_VERSION}.zip
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#.so file CANNOT be found otherwise.
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# 2. install METIS
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RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${LD_LIBRARY_PATH} && \
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wget https://codeload.github.com/KarypisLab/METIS/zip/refs/heads/${METIS_VERSION} -O METIS-${METIS_VERSION}.zip && \
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unzip METIS-${METIS_VERSION}.zip && \
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cd METIS-${METIS_VERSION} && \
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make config shared=1 prefix=${METIS32_ROOT} gklib_path=${GKLIB_ROOT} && \
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make -j$(nproc) && \
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make install && \
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cd / && rm -rf METIS-${METIS_VERSION} METIS-${METIS_VERSION}.zip
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# 3. install ParMETIS
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RUN export LD_LIBRARY_PATH=${METIS32_ROOT}/lib:${GKLIB_ROOT}/lib:${LD_LIBRARY_PATH} && \
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wget https://codeload.github.com/KarypisLab/ParMETIS/zip/refs/heads/${PARMETIS_VERSION} -O ParMETIS-${PARMETIS_VERSION}.zip && \
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unzip ParMETIS-${PARMETIS_VERSION}.zip && \
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cd ParMETIS-${PARMETIS_VERSION} && \
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make config shared=1 prefix=${PARMETIS32_ROOT} gklib_path=${GKLIB_ROOT} metis_path=${METIS32_ROOT} && \
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make -j$(nproc) && \
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make install && \
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cd / && rm -rf ParMETIS-${PARMETIS_VERSION} ParMETIS-${PARMETIS_VERSION}.zip
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# 4. install SuperLU_DIST
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RUN wget https://codeload.github.com/xiaoyeli/superlu_dist/tar.gz/refs/tags/v${SUPERLU_DIST_VERSION} -O v${SUPERLU_DIST_VERSION}.tar.gz && \
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tar -xzf v${SUPERLU_DIST_VERSION}.tar.gz && \
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cd superlu_dist-${SUPERLU_DIST_VERSION} && \
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mkdir build && cd build && \
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cmake .. \
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-DTPL_ENABLE_PARMETISLIB=ON \
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-DTPL_PARMETIS_LIBRARIES="${PARMETIS32_ROOT}/lib/libparmetis.so;${METIS32_ROOT}/lib/libmetis.so;${GKLIB_ROOT}/lib/libGKlib.so" \
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-DTPL_PARMETIS_INCLUDE_DIRS="${PARMETIS32_ROOT}/include;${METIS32_ROOT}/include;${GKLIB_ROOT}/include" \
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-DTPL_ENABLE_INTERNAL_BLASLIB=OFF \
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-DTPL_ENABLE_LAPACKLIB=ON \
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-DTPL_ENABLE_COMBBLASLIB=OFF \
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-DTPL_ENABLE_CUDALIB=OFF \
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-Denable_complex16=ON \
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-DXSDK_INDEX_SIZE=32 \
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-DBUILD_SHARED_LIBS=ON \
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-DCMAKE_INSTALL_PREFIX=${SUPERLU_DIST32_ROOT} \
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-DCMAKE_C_FLAGS="-O3 -fopenmp" \
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-DCMAKE_CXX_FLAGS="-O3 -fopenmp" \
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-DXSDK_ENABLE_Fortran=ON \
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-DCMAKE_Fortran_COMPILER=mpiifx && \
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make -j$(nproc) && \
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make install && \
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cd / && rm -rf superlu_dist-${SUPERLU_DIST_VERSION} v${SUPERLU_DIST_VERSION}.tar.gz
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### -DCMAKE_C_COMPILER=mpiicc \
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### -DCMAKE_CXX_COMPILER=mpiicpc \
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### -DCMAKE_CUDA_COMPILER=nvcc \
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# 5. install PEXSI
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RUN export LD_LIBRARY_PATH=${SUPERLU_DIST32_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${GKLIB_ROOT}/lib:${LD_LIBRARY_PATH} && \
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export LIBRARY_PATH=${SUPERLU_DIST32_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${GKLIB_ROOT}/lib:${LIBRARY_PATH} && \
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export PKG_CONFIG_PATH=${SUPERLU_DIST32_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${GKLIB_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH} && \
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export CPATH=${SUPERLU_DIST32_ROOT}/include:${PARMETIS32_ROOT}/include:${METIS32_ROOT}/include:${GKLIB_ROOT}/include:${CMAKE_PREFIX_PATH} && \
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export CMAKE_PREFIX_PATH=${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH} && \
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wget https://bitbucket.org/berkeleylab/pexsi/downloads/pexsi_v${PEXSI_VERSION}.tar.gz && \
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tar -xzf pexsi_v${PEXSI_VERSION}.tar.gz && \
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cd pexsi_v${PEXSI_VERSION} && \
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sed -i 's/^add_pexsi_f_example_exe/# add_pexsi_f_example_exe/g' fortran/CMakeLists.txt && \
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sed -i 's/^add_pexsi_example_exe/# add_pexsi_example_exe/g' examples/CMakeLists.txt && \
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sed -i 's/add_executable/# add_executable/g' fortran/CMakeLists.txt && \
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sed -i 's/add_executable/# add_executable/g' examples/CMakeLists.txt && \
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mkdir build && cd build && \
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cmake .. \
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-DCMAKE_INSTALL_PREFIX=${PEXSI32_ROOT} \
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-DPEXSI_ENABLE_OPENMP=ON \
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-DPEXSI_ENABLE_FORTRAN=OFF && \
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make pexsi -j$(nproc) && \
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make install && \
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cd / && rm -rf pexsi_v${PEXSI_VERSION} pexsi_v${PEXSI_VERSION}.tar.gz
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### -DCMAKE_C_COMPILER=mpiicc \
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### -DCMAKE_CXX_COMPILER=mpiicpc \
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###### END of PEXSI PART
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# Clone and build abacus (optional during image build; keep for CI image)
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ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
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RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU32_DIST_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH} && \
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export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH} && \
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cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
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cd abacus-develop && \
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export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH} && \
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cd /tmp && wget https://github.com/deepmodeling/abacus-develop/archive/refs/tags/v3.9.0.17.zip -O abacus-develop-3.9.0.17.zip && \
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unzip abacus-develop-3.9.0.17.zip && \
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cd abacus-develop-3.9.0.17 && \
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sed -i '3i\#include "source_estate/elecstate_lcao.h"' source/source_lcao/edm.cpp && \
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cmake -B build \
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-DMKL_SYCL=OFF \
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-DMKL_SYCL_LINK=OFF \
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-DENABLE_MLALGO=ON \
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-DENABLE_PEXSI=ON \
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-DENABLE_LIBXC=ON \
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-DENABLE_LIBRI=ON \
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-DENABLE_RAPIDJSON=ON \

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