NVIDIA-GPU-Bootcamp-Training/hpc/nways/Singularity_python

# Copyright (c) 2021 NVIDIA Corporation.  All rights reserved. 

Bootstrap: docker
#FROM: nvcr.io/nvidia/nvhpc:20.11-devel-cuda_multi-ubuntu20.04
FROM:  nvidia/cuda:11.2.2-devel-ubuntu20.04

%environment
    export XDG_RUNTIME_DIR=
    export PATH="$PATH:/usr/local/bin:/opt/anaconda3/bin:/usr/bin"
    export PATH=/opt/nvidia/nsight-systems/2020.5.1/bin:/opt/nvidia/nsight-compute/2020.2.1:/bin:/usr/local/cuda/bin$PATH
    export LD_LIBRARY_PATH="/usr/local/lib:/usr/local/lib/python3.8/dist-packages:/usr/local/cuda/lib64${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}}"

%post
    build_tmp=$(mktemp -d) && cd ${build_tmp}

    apt-get -y update
    apt-get -y dist-upgrade 
    DEBIAN_FRONTEND=noninteractive apt-get -yq install --no-install-recommends \
	    m4 vim-nox emacs-nox nano zip\
 	    python3-pip python3-setuptools git-core inotify-tools \
	    curl git-lfs \
	    build-essential libtbb-dev
    rm -rf /var/lib/apt/cache/* 

    pip3 install --no-cache-dir -U install setuptools pip
    pip3 install gdown
    pip3 install --no-cache-dir jupyter
    pip3 install --no-cache-dir "cupy-cuda112==8.6.0" \
    numba numpy scipy
    pip3 install --no-cache-dir MDAnalysis

    apt-get install --no-install-recommends -y build-essential 

    python3 /labs/nways_MD/English/Python/source_code/dataset.py


# NVIDIA nsight-systems-2020.5.1 ,nsight-compute-2
    apt-get update -y   
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends apt-transport-https ca-certificates gnupg wget
    apt-key adv --keyserver hkp://keyserver.ubuntu.com:80 --recv-keys F60F4B3D7FA2AF80
    echo "deb https://developer.download.nvidia.com/devtools/repos/ubuntu2004/amd64/ /" >> /etc/apt/sources.list.d/nsight.list 
    apt-get update -y 
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends nsight-systems-2020.5.1 nsight-compute-2020.2.1 
    apt-get install --no-install-recommends -y build-essential

    wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh 
    bash Miniconda3-latest-Linux-x86_64.sh -b -p /opt/anaconda3 
    rm Miniconda3-latest-Linux-x86_64.sh 
    
    cd /
    rm -rf ${build_tmp}

%files
    nways_labs/ /labs
%runscript
    "$@"

%labels
    AUTHOR Tosin