Update Dockerfile.cuda

Author: ZhouXY-PKU

Dockerfile.cuda

@@ -1,4 +1,48 @@
-FROM nvidia/cuda:12.2.0-devel-ubuntu22.04
+FROM nvidiFROM nvidia/cuda:12.2.0-devel-ubuntu22.04
+
+RUN apt update && apt install -y --no-install-recommends \
+    libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libfftw3-dev libcereal-dev \
+    libxc-dev libgtest-dev libgmock-dev libbenchmark-dev python3-numpy ca-certificates \
+    bc cmake git g++ make time sudo unzip vim wget libopenmpi-dev gfortran libtool-bin && \
+    rm -rf /var/lib/apt/lists/*
+
+ENV 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 cd /tmp && \
+    ELPA_VER=2024.05.001 && \
+    wget -q https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/$ELPA_VER/elpa-$ELPA_VER.tar.gz && \
+    tar xzf elpa-$ELPA_VER.tar.gz  && rm elpa-$ELPA_VER.tar.gz && \
+    cd elpa-$ELPA_VER && \
+    ./configure CXX=mpic++ CFLAGS="-O3 -march=native" FCFLAGS="-O3" LDFLAGS="-L/usr/local/cuda/lib64 -lstdc++" NVCCFLAGS="-arch sm_75 -arch sm_80" --enable-openmp --enable-nvidia-gpu --with-NVIDIA-GPU-compute-capability="sm_70" --with-cuda-path=/usr/local/cuda/ && \
+    make -j $(nproc) && \
+    make PREFIX=/usr/local install && \
+    ln -s /usr/local/include/elpa_openmp-$ELPA_VER/elpa /usr/local/include/ && \
+    cd /tmp && rm -rf elpa-$ELPA_VER
+
+# RapidJSON
+RUN cd /tmp && \
+    wget --quiet https://codeload.github.com/Tencent/rapidjson/tar.gz/24b5e7a -O rapidjson-24b5e7a.tar.gz && \
+    tar -xzf rapidjson-24b5e7a.tar.gz && cd rapidjson-24b5e7a && \
+    cmake -B build -DRAPIDJSON_BUILD_DOC=OFF -DRAPIDJSON_BUILD_EXAMPLES=OFF -DRAPIDJSON_BUILD_TESTS=OFF && \
+    cmake --build build --target install && \
+    cd /tmp && rm -rf rapidjson-24b5e7a rapidjson-24b5e7a.tar.gz
+
+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 -DUSE_CUDA=ON -DENABLE_RAPIDJSON=ON && \
+    cmake --build build -j $(nproc) && \
+    cmake --install build && \
+    rm -rf build && \
+    cd .. 
+    #&& rm -rf abacus-developa/cuda:12.2.0-devel-ubuntu22.04
 
 RUN apt update && apt install -y --no-install-recommends \
     libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libfftw3-dev libcereal-dev \