42 lines
1.3 KiB
Modula-2
Executable File
42 lines
1.3 KiB
Modula-2
Executable File
Bootstrap: docker
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From: mambaorg/micromamba:debian12-slim
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%environment
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export ROOT_PASSWD="micromamba"
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export MAMBA_ENV_NAME="SIME"
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export PYTHON_VERSION="3.8"
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export HTTP_PROXY=""
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export HTTPS_PROXY=""
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%post
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# 安装必要的软件
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apt update
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apt install -y vim git sudo bash-completion wget curl htop jq bzip2 npm unzip libz-dev libgomp1 libblas-dev liblapack-dev libzmq3-dev libjpeg-dev zlib1g-dev libpng-dev libfreetype6-dev libcairo2-dev pkg-config
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# 配置用户权限
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echo "mambauser ALL=(ALL) NOPASSWD: ALL" >> /etc/sudoers
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echo "mambauser:micromamba" | chpasswd
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# 切换到用户 mambauser 并配置环境
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su - mambauser -c 'bash -c "
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echo alias conda=micromamba >> ~/.bashrc
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echo alias mamba=micromamba >> ~/.bashrc
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micromamba create -n ${MAMBA_ENV_NAME} python=${PYTHON_VERSION} -y
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echo mamba activate ${MAMBA_ENV_NAME} >> ~/.bashrc
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git clone https://github.com/hotwa/SIME /app/SIME
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mkdir -p /app/SIME/LIBRARIES /app/SIME/uploads
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micromamba run -n ${MAMBA_ENV_NAME} pip install -r /app/SIME/requirements.txt
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micromamba run -n ${MAMBA_ENV_NAME} pip install ipython rdkit
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"'
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%labels
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Author hotwa
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Version 1.0
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%runscript
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exec micromamba run -n ${MAMBA_ENV_NAME} python /app/SIME/main.py
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