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Add WES Dockerfile and fix binding script copy path

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This commit is contained in:
Olamide Isreal
2026-03-26 10:50:40 +01:00
parent 83525663c9
commit ca4ceae21e
2 changed files with 23 additions and 1 deletions
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2
Dockerfile
View File

@@ -43,7 +43,7 @@ RUN mkdir -p /data /results && chmod -R 777 /data /results
RUN mkdir -p /opt/bioemu/scripts/
COPY calculate_gibbs.py /opt/bioemu/scripts/
COPY calculate_binding.py /opt/bioemu/scripts/
COPY scripts/calculate_binding.py /opt/bioemu/scripts/
RUN chmod +x /opt/bioemu/scripts/calculate_gibbs.py
RUN chmod +x /opt/bioemu/scripts/calculate_binding.py

22
Dockerfile.wes Normal file
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@@ -0,0 +1,22 @@
FROM python:3.11-slim
WORKDIR /opt/bioemu
# Install minimal system deps
RUN apt-get update && apt-get install -y --no-install-recommends \
gcc g++ && rm -rf /var/lib/apt/lists/*
# Install bioemu with CPU-only PyTorch first (smaller)
# The k8s GPU nodes will have CUDA drivers available
RUN pip install --no-cache-dir --upgrade pip && \
pip install --no-cache-dir torch --index-url https://download.pytorch.org/whl/cpu && \
pip install --no-cache-dir bioemu mdtraj scikit-learn pandas matplotlib seaborn
RUN mkdir -p /opt/bioemu/scripts/ /data /results && chmod -R 777 /data /results
COPY calculate_gibbs.py /opt/bioemu/scripts/
COPY scripts/calculate_binding.py /opt/bioemu/scripts/
RUN chmod +x /opt/bioemu/scripts/calculate_gibbs.py /opt/bioemu/scripts/calculate_binding.py
CMD ["/bin/bash"]