23 lines
813 B
Docker
23 lines
813 B
Docker
FROM python:3.11-slim
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WORKDIR /opt/bioemu
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# Install minimal system deps
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RUN apt-get update && apt-get install -y --no-install-recommends \
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gcc g++ && rm -rf /var/lib/apt/lists/*
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# Install bioemu with CPU-only PyTorch first (smaller)
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# The k8s GPU nodes will have CUDA drivers available
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RUN pip install --no-cache-dir --upgrade pip && \
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pip install --no-cache-dir torch --index-url https://download.pytorch.org/whl/cpu && \
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pip install --no-cache-dir bioemu mdtraj scikit-learn pandas matplotlib seaborn
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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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