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="$PATH:/usr/local/bin:/usr/bin"
    export PATH=/opt/nvidia/nsight-systems/2021.3.1/bin:/opt/nvidia/nsight-compute/2021.2.2:/bin:/usr/local/cuda/bin$PATH
    export LD_LIBRARY_PATH="/usr/include/python3.8:/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 python3-dev \
	    m4 vim-nox emacs-nox nano zip \
 	    python3-pip python3-setuptools nginx zip make build-essential libtbb-dev
    rm -rf /var/lib/apt/cache/* 

    pip3 install --no-cache-dir -U install setuptools pip
    apt-get -y update
    apt-get -y install git nvidia-modprobe
    pip3 install 'chardet>=3.0.2,<3.1.0' 'idna>=2.5,<2.8' 'urllib3>=1.21.1,<1.24' 'certifi>=2017.4.17'
    pip3 install jupyterlab
    pip3 install ipywidgets
    pip3 install gdown
    pip3 install --upgrade numpy==1.19.5
    pip3 install --no-cache-dir "cupy-cuda112==9.0.0" \
    numba==0.53.1 scipy
    
    

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

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

    touch /labs/nways_MD/English/Python/jupyter_notebook/cupy/RDF.dat
    touch /labs/nways_MD/English/Python/jupyter_notebook/cupy/Pair_entropy.dat
    
# NVIDIA nsight-systems-2021.3.1 ,nsight-compute-2021.2.2
    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-2021.3.1 nsight-compute-2021.2.2 
    apt-get install --no-install-recommends -y build-essential
    
    pip3 install --no-cache-dir MDAnalysis
    
    chmod -R 777 /labs/nways_MD/English/Python/jupyter_notebook/cupy/RDF.dat
    chmod -R 777 /labs/nways_MD/English/Python/jupyter_notebook/cupy/Pair_entropy.dat
    
    cd /
    rm -rf ${build_tmp}

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

%labels
    AUTHOR Tosin