Bootstrap: docker
From: ubuntu:20.04
Stage: build

%environment
    export DEBIAN_FRONTEND=noninteractive
    export PATH="/usr/local/miniconda3/bin:${PATH}"
    export LIBINT_DATA_PATH=/usr/local/miniconda3/share/libint/2.6.0/basis

%post
    export DEBIAN_FRONTEND=noninteractive
    apt-get update 
    apt-get install -y wget build-essential clang git gdb 
    apt-get clean 
    apt-get autoremove -y

    wget https://repo.anaconda.com/miniconda/Miniconda3-py38_4.10.3-Linux-x86_64.sh 
    bash Miniconda3-py38_4.10.3-Linux-x86_64.sh -p /usr/local/miniconda3 -b 
    rm -f Miniconda3-py38_4.10.3-Linux-x86_64.sh
    
    export PATH="/usr/local/miniconda3/bin:${PATH}"
    export LIBINT_DATA_PATH=/usr/local/miniconda3/share/libint/2.6.0/basis

    conda --version

    conda install -c conda-forge -c intel -c gqcg openmp=8.0.1 cmake=3.20.2 boost-cpp=1.75.0 eigen=3.3.9 blas=2.15 pybind11=2.6.2 benchmark numpy=1.20.3 jupyter=1.0.0 libint=2.6.0 cint=3.0.17 mkl=2020.4 mkl-include=2020.4 mkl-static=2020.4 intel-openmp=2020.3 doxygen=1.9.1 graphviz=2.47.2 jupyter-book=0.10.2 libblas=*=*mkl

    NOW=`date`
    echo "export NOW=\"${NOW}\"" >> $SINGULARITY_ENVIRONMENT

%runscript
    echo "Container was created $NOW"
    echo "Arguments received: $*"
    exec echo "$@"

%labels
    Author GQCG
    Version v0.1.0
