25 lines
785 B
Docker
25 lines
785 B
Docker
FROM nvidia/cuda:12.2.0-runtime-ubuntu22.04
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ENV DEBIAN_FRONTEND=noninteractive
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RUN apt-get update && apt-get install -y \
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wget git python3 python3-pip build-essential curl \
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&& rm -rf /var/lib/apt/lists/*
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WORKDIR /opt/bioemu
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RUN python3 -m pip install --upgrade pip && \
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pip install --no-cache-dir bioemu mdtraj scikit-learn pandas matplotlib seaborn
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# Add user entry for UID 1000 (k8s default) to avoid getpwuid errors
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RUN useradd -u 1000 -m -s /bin/bash nextflow || true
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RUN mkdir -p /opt/bioemu/scripts/ /data /results && chmod -R 777 /data /results
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COPY calculate_gibbs.py /opt/bioemu/scripts/
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COPY scripts/calculate_binding.py /opt/bioemu/scripts/
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RUN chmod +x /opt/bioemu/scripts/calculate_gibbs.py /opt/bioemu/scripts/calculate_binding.py
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CMD ["/bin/bash"]
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