55 lines
2.3 KiB
Docker
55 lines
2.3 KiB
Docker
FROM ubuntu:22.04
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LABEL maintainer="lingyu zeng <pylyzeng@gmail.com>"
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ENV TZ=Asia/Shanghai \
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DEBIAN_FRONTEND=noninteractive \
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PATH="/home/developer/bin:/home/developer/micromamba/bin:${PATH}" \
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CONDA_PREFIX="/home/developer/micromamba/envs/pyrosetta"
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# Configure timezone and install necessary packages
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RUN <<EOT
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#!/bin/bash
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sed -i 's/archive.ubuntu.com/mirrors.aliyun.com/g' /etc/apt/sources.list;
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sed -i 's/security.ubuntu.com/mirrors.aliyun.com/g' /etc/apt/sources.list;
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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 -y tzdata git zip curl wget bzip2 libgl1-mesa-glx g++ sudo software-properties-common build-essential;
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adduser --disabled-password --gecos "" developer;
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echo "developer:password" | chpasswd;
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echo "developer ALL=(ALL) NOPASSWD: ALL" > /etc/sudoers.d/developer;
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apt-get clean;
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rm -rf /var/lib/apt/lists/*
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EOT
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# Switch to user developer
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USER developer
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# Set working directory
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WORKDIR /home/developer
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# Copy files
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COPY --chown=developer .condarc mutation.py 4i24.pdb test.list _foldxLinux64.tar_.gz EvoEF2-master.zip install_scwrl4.0.2_64bit_2020_linux pyrosetta-2023.31+release.1799523-py311_0.tar.bz2 noarch/repodata.json .condarc /home/developer/
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# Update and install necessary packages
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RUN <<EOM
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#!/bin/bash
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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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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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mkdir -p ~/noarch; mkdir ~/work; sudo chmod -R 777 ~/work;
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mv repodata.json ~/noarch;
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mv pyrosetta-2023.31+release.1799523-py311_0.tar.bz2 ~/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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rm -rf EvoEF2-master.zip install_scwrl4.0.2_64bit_2020_linux _foldxLinux64.tar_.gz ~/noarch
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EOM
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WORKDIR /home/developer/work
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VOLUME ["/home/developer/work"]
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ENTRYPOINT ["/home/developer/micromamba/envs/pyrosetta/bin/python", "/home/developer/mutation.py"]
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