39 lines
1.3 KiB
Docker
39 lines
1.3 KiB
Docker
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ARG CUDA_VERSION='12.4.1'
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FROM mambaorg/micromamba:cuda${CUDA_VERSION}-ubuntu22.04
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ARG ROOT_PASSWD="micromamba"
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ENV ROOT_PASSWD=${ROOT_PASSWD}
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ARG HTTPS_PROXY=""
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ARG HTTP_PROXY=""
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ENV HTTP_PROXY=${HTTP_PROXY}
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ENV HTTPS_PROXY=${HTTPS_PROXY}
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USER root
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RUN <<EOT
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#!/bin/bash
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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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echo "mambauser ALL=(ALL) NOPASSWD: ALL" | sudo tee -a /etc/sudoers > /dev/null
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echo "mambauser:${ROOT_PASSWD}" | chpasswd
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EOT
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USER mambauser
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WORKDIR /app
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ARG MAMBA_ENV_NAME="SIME"
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ENV MAMBA_ENV_NAME=${MAMBA_ENV_NAME}
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ARG PYTHON_VERSION="3.8"
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ENV PYTHON_VERSION=${PYTHON_VERSION}
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RUN <<EOT
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#!/bin/bash
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echo "alias conda=micromamba" >> /home/mambauser/.bashrc
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echo "alias mamba=micromamba" >> /home/mambauser/.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}" >> /home/mambauser/.bashrc
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git clone https://github.com/hotwa/SIME
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cd /app/SIME
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micromamba run -n ${MAMBA_ENV_NAME} pip install -r requirements.txt
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micromamba run -n ${MAMBA_ENV_NAME} pip install ipython rdkit
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EOT
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WORKDIR /app/SIME
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# ENTRYPOINT ["micromamba", "run", "-n", "SIME", "python", "main.py"] |