FROM intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu22.04

RUN apt-get update && apt-get install -y \

bc cmake git gnupg gcc g++ python3-numpy sudo wget vim unzip \

libcereal-dev libxc-dev libgtest-dev libgmock-dev libbenchmark-dev \

pkg-config build-essential autoconf automake libtool ca-certificates && \

rm -rf /var/lib/apt/lists/*

ENV CC="mpiicx"

ENV CXX="mpiicpx"

ENV FC="mpiifx"

# https://elpa.mpcdf.mpg.de/software/tarball-archive/ELPA_TARBALL_ARCHIVE.html

RUN cd /tmp && \

ELPA_VER=2022.11.001 && \

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 && mkdir build && cd build && \

../configure CFLAGS="-O3 -march=native" FCFLAGS="-O3 -qmkl=cluster" --enable-openmp && \

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 -r rapidjson-24b5e7a rapidjson-24b5e7a.tar.gz

# LibTorch (Note: Using pre-built Torch library with MKL might cause issues)

RUN wget -q https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip -O /tmp/libtorch.zip && \

unzip -q /tmp/libtorch.zip -d /opt && rm -f /tmp/libtorch.zip

ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake:${CMAKE_PREFIX_PATH}

# Clone and build abacus (optional during image build; keep for CI image)

ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null

RUN cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \

cd abacus-develop && \

cmake -B build \

-DENABLE_MLALGO=ON \

-DENABLE_LIBXC=ON \

-DENABLE_LIBRI=ON \

-DENABLE_RAPIDJSON=ON \

-DCMAKE_BUILD_TYPE=Release && \

cmake --build build -j $(nproc) && \

cmake --install build && \

(/usr/local/bin/abacus --version || echo "ABACUS installed but version check failed") && \

rm -rf /tmp/abacus-develop

# -DMKL_SYCL=OFF \

# -DMKL_SYCL_DISTRIBUTED_DFT:BOOL=OFF \

# 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 && \

# unzip abacus-develop-3.9.0.17.zip && \

# cd abacus-develop-3.9.0.17 && \

# sed -i '3i\#include "source_estate/elecstate_lcao.h"' source/source_lcao/edm.cpp && \

# Default entry

CMD ["/bin/bash"]