add mdgnn
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183
spawnerdockerfile/Dockerfile.mdgnn
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183
spawnerdockerfile/Dockerfile.mdgnn
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# syntax=docker/dockerfile:1
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# Copyright (c) Jupyter Development Team.
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# Distributed under the terms of the Modified BSD License.
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# https://github.com/jupyter/docker-stacks/blob/main/images/base-notebook/Dockerfile
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ARG REGISTRY=quay.io
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ARG OWNER=jupyter
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ARG BASE_CONTAINER=$REGISTRY/$OWNER/docker-stacks-foundation
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FROM $BASE_CONTAINER
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LABEL maintainer="Jupyter Project <jupyter@googlegroups.com>"
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# Fix: https://github.com/hadolint/hadolint/wiki/DL4006
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# Fix: https://github.com/koalaman/shellcheck/wiki/SC3014
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SHELL ["/bin/bash", "-o", "pipefail", "-c"]
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USER root
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# Install all OS dependencies for the Server that starts but lacks all
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# features (e.g., download as all possible file formats)
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RUN apt-get update --yes && \
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apt-get install --yes --no-install-recommends \
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fonts-liberation \
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# - pandoc is used to convert notebooks to html files
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# it's not present in the aarch64 Ubuntu image, so we install it here
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pandoc \
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# - run-one - a wrapper script that runs no more
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# than one unique instance of some command with a unique set of arguments,
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# we use `run-one-constantly` to support the `RESTARTABLE` option
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run-one && \
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apt-get clean && rm -rf /var/lib/apt/lists/*
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USER ${NB_UID}
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# Install JupyterLab, Jupyter Notebook, JupyterHub and NBClassic
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# Generate a Jupyter Server config
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# Cleanup temporary files
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# Correct permissions
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# Do all this in a single RUN command to avoid duplicating all of the
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# files across image layers when the permissions change
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WORKDIR /tmp
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RUN mamba install --yes \
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'jupyterlab' \
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'notebook' \
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'jupyterhub' \
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'nbclassic' && \
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jupyter server --generate-config && \
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mamba clean --all -f -y && \
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npm cache clean --force && \
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jupyter lab clean && \
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rm -rf "/home/${NB_USER}/.cache/yarn" && \
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fix-permissions "${CONDA_DIR}" && \
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fix-permissions "/home/${NB_USER}"
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ENV JUPYTER_PORT=8888
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EXPOSE $JUPYTER_PORT
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# Configure container startup
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CMD ["start-notebook.py"]
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# Copy local files as late as possible to avoid cache busting
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COPY start-notebook.py start-notebook.sh start-singleuser.py start-singleuser.sh /usr/local/bin/
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COPY jupyter_server_config.py docker_healthcheck.py /etc/jupyter/
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# Fix permissions on /etc/jupyter as root
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USER root
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RUN fix-permissions /etc/jupyter/
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# HEALTHCHECK documentation: https://docs.docker.com/engine/reference/builder/#healthcheck
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# This healtcheck works well for `lab`, `notebook`, `nbclassic`, `server`, and `retro` jupyter commands
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# https://github.com/jupyter/docker-stacks/issues/915#issuecomment-1068528799
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HEALTHCHECK --interval=5s --timeout=3s --start-period=5s --retries=3 \
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CMD /etc/jupyter/docker_healthcheck.py || exit 1
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# here add
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ARG CREATE_USER="jovyan"
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ARG CREATE_USER_PASSWD="password"
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ARG ROOT_PASSWD="password"
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ARG HOME="/home/${CREATE_USER}"
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ARG DEBIAN_FRONTEND="noninteractive"
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ENV DEBIAN_FRONTEND=${DEBIAN_FRONTEND}
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RUN <<EOT
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#!/bin/bash
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# 更新软件源
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apt-get update
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# 安装时区数据包并设置时区
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apt-get install -y tzdata
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ln -sf /usr/share/zoneinfo/Asia/Shanghai /etc/localtime
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echo 'Asia/Shanghai' > /etc/timezone
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dpkg-reconfigure -f noninteractive tzdata
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# 安装所需的软件包
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apt-get install -y python3 python3-pip gcc g++ build-essential nodejs npm gdebi-core curl wget openssh-server vim lrzsz net-tools sudo git
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# 创建新用户
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useradd -m -s /bin/bash ${CREATE_USER}
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echo "${CREATE_USER}:${CREATE_USER_PASSWD}" | chpasswd
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echo "${CREATE_USER} ALL=(ALL:ALL) NOPASSWD:ALL" >> /etc/sudoers
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# 安装micromamba
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echo "1" | bash <(curl -s https://raw.githubusercontent.com/hotwa/MicroMamba_Installer/main/install.sh)
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# 安装 Jupyter 和相关软件
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npm install -g configurable-http-proxy
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python3 -m pip install jupyterhub jupyterlab notebook radian pycurl jupyter-rsession-proxy ipykernel jupyterlab-language-pack-zh-CN jupyterlab-git jupyterlab-system-monitor jupyter_nbextensions_configurator jupyter_contrib_nbextensions jupyterlab_widgets jupyterlab-drawio jupyterlab-spreadsheet-editor jupyterlab-cell-flash jedi-language-server jupyterlab_code_formatter jupyterlab-spellchecker jupyterlab_vim nbresuse ipydrawio jedi ipympl black isort theme-darcula ipywidgets tensorboard jupyterlab_latex jupyter_bokeh autopep8 xeus-python jupyterlab-lsp python-lsp-server nglview dockerspawner jupyterhub-nativeauthenticator lckr_jupyterlab_variableinspector -i http://mirrors.aliyun.com/pypi/simple/ --trusted-host mirrors.aliyun.com
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EOT
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RUN <<EOT
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#!/bin/bash
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# install rserver
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apt update
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apt update -qq
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apt install -y --no-install-recommends software-properties-common dirmngr
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wget -qO- https://cloud.r-project.org/bin/linux/ubuntu/marutter_pubkey.asc | tee -a /etc/apt/trusted.gpg.d/cran_ubuntu_key.asc
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echo | add-apt-repository "deb https://cloud.r-project.org/bin/linux/ubuntu $(lsb_release -cs)-cran40/"
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apt-get update
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apt install -y --no-install-recommends r-base
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wget "https://download2.rstudio.org/server/$(lsb_release -cs)/amd64/rstudio-server-2023.06.1-524-amd64.deb" -O /tmp/rstudio-server.deb
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chmod +x /tmp/rstudio-server.deb
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gdebi -n /tmp/rstudio-server.deb
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rm -rf /tmp/rstudio-server.deb
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chown -R ${CREATE_USER}:users /home/${CREATE_USER}
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# 清理和减小镜像大小
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apt-get clean
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rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/* /usr/share/man/?? /usr/share/man/??_*
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EOT
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# Switch back to jovyan to avoid accidental container runs as root
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USER ${NB_UID}
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ENV MAMBA_ROOT_PREFIX=/home/${CREATE_USER}/micromamba
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RUN <<EOT
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#!/bin/bash
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sudo apt update
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sudo apt install -y texlive-full
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micromamba create -n plot -c conda-forge scienceplots autopep8 python=3 ipykernel pandas numpy matplotlib scipy seaborn orange3 -y
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micromamba run -n plot python -m pip install bamboolib
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micromamba run -n plot python -m ipykernel install --user --name="sciplot" --display-name="SCIPlot Environment"
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EOT
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# install mojo
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ENV PATH="/home/${CREATE_USER}/.local/bin:$PATH"
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# A random default token
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ARG AUTH_KEY=5ca1ab1e
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ENV AUTH_KEY=$AUTH_KEY
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RUN curl https://get.modular.com | sh - && \
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modular auth $AUTH_KEY
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RUN
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ARG MODULAR_HOME="/home/${CREATE_USER}/.modular"
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ENV MODULAR_HOME=$MODULAR_HOME
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ENV PATH="$PATH:$MODULAR_HOME/pkg/packages.modular.com_mojo/bin"
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RUN <<EOT
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#!/bin/bash
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curl https://get.modular.com | sh - && \
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modular auth $AUTH_KEY
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modular install mojo
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EOT
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RUN <<EOT
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#!/bin/bash
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micromamba create -n mixtral_env -c conda-forge ipykernel -y
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git clone https://github.com/Lightning-AI/lit-gpt.git
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cd lit-gpt
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micromamba run -n mixtral_env python -m pip install -r requirements.txt
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micromamba run -n mixtral_env python -m ipykernel install --user --name="mixtral" --display-name="mixtral Environment"
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EOT
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# Install Rust
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RUN <<EOT
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#!/bin/bash
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curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | sh -s -- -y
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source $HOME/.cargo/env
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cargo install evcxr_jupyter
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evcxr_jupyter --install
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EOT
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RUN <<EOT
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#!/bin/bash
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micromamba create -n mdgnn -c pytorch -c conda-forge python=3.9 pytorch=1.10.2 torchvision torchaudio cudatoolkit=11.3 pandas matplotlib seaborn scipy numpy=1.24.4 mdanalysis biopandas pymol-open-source ipykernel ipywidgets jupyter -y
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micromamba run -n mdgnn python -m pip install einops python-calamine -i http://mirrors.aliyun.com/pypi/simple/ --trusted-host mirrors.aliyun.com
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micromamba run -n mdgnn python -m pip install -U scikit-learn -i http://mirrors.aliyun.com/pypi/simple/ --trusted-host mirrors.aliyun.com
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micromamba run -n mdgnn python -m ipykernel install --user --name="mdgnn" --display-name="mdgnn Environment"
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EOT
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WORKDIR "${HOME}"
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