# To build this Dockerfile, run `docker build -t abacus - < Dockerfile.gnu`.
# Build without cloning the repo by `docker build https://github.com/deepmodeling/abacus-develop.git#develop -f Dockerfile.intel`,
# Alternatively, pull the image with `docker pull ghcr.io/deepmodeling/abacus-intel:latest`.
# Also available at `docker pull registry.dp.tech/deepmodeling/abacus-intel:latest`.
# Available image names: abacus-gnu, abacus-intel, abacus-cuda

# Docker images are aimed for evaluating ABACUS.
# For production use, please compile ABACUS from source code and run in bare-metal for a better performace.

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 libbenchmark-dev python3-numpy \
    libmetis-dev libparmetis-dev libsuperlu-dist-dev \
    bc cmake git g++ make time sudo unzip vim wget gfortran ca-certificates && \
    rm -rf /var/lib/apt/lists/*
    # If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'.

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
    # The above environment variables are for using OpenMPI in Docker.

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 \
        --quiet -O libtorch.zip && \
    unzip -q libtorch.zip -d /opt && rm libtorch.zip

# 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

ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake

# PEXSI
ARG PEXSI_VERSION=2.0.0
RUN wget --quiet https://github.com/HPC-AI-Team/pexsi/archive/refs/tags/v${PEXSI_VERSION}.tar.gz \
        -O /tmp/pexsi.tar.gz && \
    mkdir -p /tmp/pexsi && \
    tar -xzf /tmp/pexsi.tar.gz -C /tmp/pexsi --strip-components=1 && \
    cmake -S /tmp/pexsi -B /tmp/pexsi/build \
        -DPEXSI_ENABLE_OPENMP=ON \
        -DSuperLU_DIST_INCLUDE_DIR=/usr/include/superlu-dist && \
    cmake --build /tmp/pexsi/build --target install -j $(nproc) && \
    rm -rf /tmp/pexsi

ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
    # This will fetch the latest commit info, and store in docker building cache.
    # If there are newer commits, docker build will ignore the cache and build latest codes.

RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
    cd abacus-develop && \
    cmake -B build -DENABLE_MLALGO=ON -DENABLE_PEXSI=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
    cmake --build build -j $(nproc) && \
    cmake --install build && \
    rm -rf build
    #&& rm -rf abacus-develop