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

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

# To build the docker container, run: $ sudo docker build -t nways-labs:latest .
# To run: $ sudo docker run --rm -it --runtime nvidia -p 8888:8888 nways-labs:latest
# Finally, open http://localhost:8888/

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


RUN apt-get -y update && \
        DEBIAN_FRONTEND=noninteractive apt-get -yq install --no-install-recommends \
        python3-dev \  
        python3-pip python3-setuptools nginx zip make build-essential libtbb-dev && \
        rm -rf /var/lib/apt/lists/*

RUN pip3 install --no-cache-dir -U install setuptools pip
RUN pip3 install gdown
RUN apt-get update -y
RUN apt-get install -y git nvidia-modprobe
# Install required python packages
RUN pip3 install jupyterlab
RUN pip3 install ipywidgets
RUN pip3 install --upgrade numpy==1.19.5
RUN pip3 install --no-cache-dir "cupy-cuda112==9.0.0" \
    numba==0.53.1 scipy 
       
        
############################################
# NVIDIA nsight-systems-2020.5.1 ,nsight-compute-2
RUN 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
        

RUN DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends nsight-systems-2021.3.1 nsight-compute-2021.2.2 

# TO COPY the data
COPY nways_labs/ /labs/


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

#################################################
ENV LD_LIBRARY_PATH="/usr/local/lib:/usr/local/lib/python3.8/dist-packages:/usr/local/cuda/lib64${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}}"
ENV PATH="/opt/nvidia/nsight-systems/2021.3.1/bin:/opt/nvidia/nsight-compute/2021.2.2:/usr/local/bin:/bin:/usr/local/cuda/bin:/usr/bin${PATH:+:${PATH}}"

RUN pip3 install --no-cache-dir MDAnalysis

ADD nways_labs/ /labs
WORKDIR /labs
CMD jupyter-lab --no-browser --allow-root --ip=0.0.0.0 --port=8888 --NotebookApp.token="" --notebook-dir=/labs