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Dockerfile.gnu
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FROM ubuntu:22.04
RUN apt update && apt install -y --no-install-recommends \
libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \
libxc-dev libgtest-dev libgmock-dev python3-numpy \
bc cmake git g++ make bc time sudo unzip vim wget
ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \
OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none
RUN git clone https://github.com/llohse/libnpy.git && \
cp libnpy/include/npy.hpp /usr/local/include && \
rm -r libnpy
RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip \
--no-check-certificate --quiet -O libtorch.zip && \
unzip -q libtorch.zip -d /opt && rm libtorch.zip
ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
cd abacus-develop && \
cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \
cmake --build build -j`nproc` && \
cmake --install build && \
cd .. && rm -rf abacus-develop