nways_Dockerfile_python

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

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

#FROM nvidia/cuda:11.2.2-devel-ubuntu20.04
FROM nvcr.io/nvidia/cuda:11.4.2-devel-ubuntu20.04

#####
# Read https://forums.developer.nvidia.com/t/notice-cuda-linux-repository-key-rotation/212772
RUN apt-key del 7fa2af80
RUN apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/3bf863cc.pub
#####

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 --upgrade numpy==1.21.1
#RUN pip3 install --no-cache-dir "cupy-cuda112==9.0.0" \
RUN pip3 install --no-cache-dir "cupy-cuda114==10.3.1" \
    numba==0.53.1 scipy 
        
############################################
# NVIDIA nsight-systems-cli-2022.1.1, nsight-compute-2022.1.1
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 && \
        wget -qO - https://developer.download.nvidia.com/devtools/repos/ubuntu2004/amd64/nvidia.pub | apt-key add - &&\
        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-cli-2022.1.1 nsight-compute-2022.1.1

# TO COPY the data
COPY _basic/python/ /labs/python
COPY _basic/_common/ /labs/_common
COPY _basic/_start_nways.ipynb /labs

RUN python3 /labs/_common/dataset_python.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/2022.1.1/bin:/opt/nvidia/nsight-compute/2022.1.1:/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