# stage1
FROM nvidia/cuda:10.0-base as s1

LABEL maintainer="TsumiNa <[email protected]>"

# Install some basic utilities
RUN apt-get -qq update && apt-get -qq -y install \
    build-essential \
    ca-certificates \
    gfortran \
    liblapack-dev \
    libxc-dev \
    curl 
# perl

RUN echo "install mpich" \
    && curl -L http://www.mpich.org/static/downloads/3.3.1/mpich-3.3.1.tar.gz | tar zvx \
    && cd mpich-3.3.1 \
    && ./configure --prefix=/mpich \
    && make -j 4 \
    && make install \
    && make clean \
    && cd / && rm -rf /mpich-3.3.1

ENV PATH=/mpich/bin:$PATH
ENV LD_LIBRARY_PATH=/mpich/lib:$LD_LIBRARY_PATH

# RUN cd / \
#     && echo '#include <stdio.h>' >> test.c \
#     && echo '#include <mpi.h>' >> test.c \
#     && echo '    int main(int argc, char *argv) {' >> test.c \
#     && echo '    int rank, proc;' >> test.c \
#     && echo '    int name_length = 10;' >> test.c \
#     && echo '    char *name[name_length];' >> test.c \
#     && echo '    MPI_Init(&argc, &argv);' >> test.c \
#     && echo '    MPI_Comm_rank(MPI_COMM_WORLD, &rank);' >> test.c \
#     && echo '    MPI_Comm_size(MPI_COMM_WORLD, &proc);' >> test.c \
#     && echo '    MPI_Get_processor_name(name, &name_length);' >> test.c \
#     && echo '    printf("%s : %d of %d\n", name, rank, proc);' >> test.c \
#     && echo '    MPI_Finalize();' >> test.c \
#     && echo '    return 0;' >> test.c \
#     && echo '}' >> test.c \
#     && mpicc test.c -o test \
#     && mpiexec -n 2 ./test \
#     && rm -f test.c test

RUN echo "install abinit" \
    && curl -kL https://www.abinit.org/sites/default/files/packages/abinit-8.10.3.tar.gz | tar zvx \
    && cd abinit-8.10.3 \
    && ./configure --prefix=/abinit FC=mpifort CC=mpicc CXX=mpicxx\
    --with-libxc-incs="-I/usr/include" \
    --with-libxc-libs="-L/usr/lib/x86_64-linux-gnu -lxcf90 -lxc" \
    --with-dft-flavor="wannier90" \
    --with-trio-flavor="netcdf" \
    && make -j 4 \
    && make install \
    && make clean \
    && cd / && rm -rf /abinit-8.10.3


#stage 2
FROM ubuntu:18.04

RUN apt-get -qq update && apt-get -qq -y install curl bzip2 liblapack3 libxc4 ssh\
    && curl -sSL https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -o /tmp/miniconda.sh \
    && bash /tmp/miniconda.sh -bfp /usr/local \
    && rm -rf /tmp/miniconda.sh \
    && conda install -y python=3 \
    && conda update conda \
    && apt-get -qq -y remove curl bzip2 \
    && apt-get -qq -y autoremove \
    && apt-get autoclean \
    && rm -rf /var/lib/apt/lists/* /var/log/dpkg.log \
    && conda clean --all --yes

ENV PATH /opt/conda/bin:$PATH

COPY --from=s1 /mpich /mpich/
COPY --from=s1 /abinit /abinit/

ENV PATH=/mpich/bin:/abinit/bin:$PATH
ENV LD_LIBRARY_PATH=/mpich/lib:/abinit/lib:$LD_LIBRARY_PATH

# RUN conda config --add channels matsci \
#     && conda config --add channels conda-forge \
#     && conda config --add channels abinit

RUN conda install -y \
    numpy \
    scipy \
    pandas \
    jupyter \
    graphviz \
    python-graphviz \
    && conda install -y -c conda-forge \
    ase \
    jupyterlab \
    pybtex \
    prettytable \
    pymatgen \
    && conda install -y -c abinit abipy \
    && conda clean -ya \
    && mkdir /.local && chmod 777 -R /.local

EXPOSE 8888 22
WORKDIR /workspace

CMD ["jupyter" , "lab", "--ip=0.0.0.0", "--no-browser", "--port=8888", "--allow-root"]