58 lines
2.6 KiB
Docker
58 lines
2.6 KiB
Docker
FROM ubuntu:22.04
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LABEL maintainer="lingyu zeng <pylyzeng@gmail.com>"
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WORKDIR /root
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# COPY ../../share_data/opus_mut.zip ./
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COPY 4i24.pdb test.list _foldxLinux64.tar_.gz EvoEF2-master.zip install_scwrl4.0.2_64bit_2020_linux mutation.py pyrosetta-2023.31+release.1799523-py311_0.tar.bz2 noarch/repodata.json ./
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ENV PATH="/root/bin:/root/micromamba/bin:${PATH}"
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ENV CONDA_PREFIX="/root/micromamba/envs/pyrosetta"
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ENV TZ="Asia/Shanghai"
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ENV DEBIAN_FRONTEND="noninteractive"
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# Update and install necessary packages
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RUN apt-get update && \
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ln -snf /usr/share/zoneinfo/$TZ /etc/localtime && echo $TZ > /etc/timezone && \
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apt-get install tzdata -y && \
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apt-get install git zip wget bzip2 libgl1-mesa-glx g++ -y && \
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unzip EvoEF2-master.zip && \
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chmod +x EvoEF2-master/build.sh && \
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cd EvoEF2-master && \
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./build.sh && \
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cd .. && \
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tar zxvf _foldxLinux64.tar_.gz && \
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chmod +x install_scwrl4.0.2_64bit_2020_linux && \
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echo -e "Y\nLicense Holder Name" | ./install_scwrl4.0.2_64bit_2020_linux ./ && \
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# Install Micromamba
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wget -qO- https://micromamba.snakepit.net/api/micromamba/linux-64/latest | tar -xvj bin/micromamba && \
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./bin/micromamba shell init --shell bash --root-prefix=~/micromamba && \
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echo -e "show_channel_urls: true\n\
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channels:\n\
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- conda-forge\n\
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- r\n\
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- defaults\n\
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- bioconda\n\
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- https://levinthal:paradox@conda.graylab.jhu.edu\n\
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custom_channels:\n\
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conda-forge: https://mirrors.bfsu.edu.cn/anaconda/cloud\n\
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msys2: https://mirrors.bfsu.edu.cn/anaconda/cloud\n\
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bioconda: https://mirrors.bfsu.edu.cn/anaconda/cloud\n\
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menpo: https://mirrors.bfsu.edu.cn/anaconda/cloud\n\
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pytorch: https://mirrors.bfsu.edu.cn/anaconda/cloud\n\
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simpleitk: https://mirrors.bfsu.edu.cn/anaconda/cloud\n\
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default_channels:\n\
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- https://mirrors.bfsu.edu.cn/anaconda/pkgs/main\n\
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- https://mirrors.bfsu.edu.cn/anaconda/pkgs/r\n\
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- https://mirrors.bfsu.edu.cn/anaconda/pkgs/msys2" >> ~/.condarc && \
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mkdir -p /root/noarch && \
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mv repodata.json /root/noarch && \
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mv pyrosetta-2023.31+release.1799523-py311_0.tar.bz2 /root/noarch && \
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./bin/micromamba create -n pyrosetta -c conda-forge -c bioconda -c defaults python=3.11 click loguru biopython pymol-open-source pyrosetta-2023.31+release.1799523-py311_0.tar.bz2 -y && \
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apt-get autoremove -y && \
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apt-get clean && \
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rm -rf /var/lib/apt/lists/* EvoEF2-master.zip install_scwrl4.0.2_64bit_2020_linux _foldxLinux64.tar_.gz /root/noarch
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WORKDIR /work
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VOLUME ["/work"]
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ENTRYPOINT ["/root/micromamba/envs/pyrosetta/bin/python", "/root/mutation.py"]
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CMD ["--help"]
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