# 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 --no-cache-dir "cupy-cuda112==8.6.0" \ numba numpy 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-2020.5.1 nsight-compute-2020.2.1 # 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/2020.5.1/bin:/opt/nvidia/nsight-compute/2020.2.1:/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