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 \

bc cmake git g++ make time sudo unzip vim wget gfortran

# If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'.

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

# 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 \

--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

# 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_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \

cmake --build build -j`nproc` && \

cmake --install build && \

rm -rf build

#&& rm -rf abacus-develop