Olamide Isreal
a3ffec6a07
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50 lines
1.4 KiB
Docker
50 lines
1.4 KiB
Docker
FROM pytorch/pytorch:2.2.1-cuda11.8-cudnn8-runtime
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LABEL authors="BioinfoMachineLearning"
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# Install system requirements
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RUN apt-get update && \
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apt-get install -y --reinstall ca-certificates && \
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apt-get install -y --no-install-recommends \
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git \
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wget \
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libxml2 \
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libgl-dev \
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libgl1 \
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gcc \
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g++ \
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procps && \
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rm -rf /var/lib/apt/lists/*
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# Set working directory
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RUN mkdir -p /software/flowdock
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WORKDIR /software/flowdock
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# Clone FlowDock repository
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RUN git clone https://github.com/BioinfoMachineLearning/FlowDock /software/flowdock
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# Create conda environment
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RUN conda env create -f /software/flowdock/environments/flowdock_environment.yaml
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# Install local package and ProDy
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RUN /bin/bash -c "source /opt/conda/etc/profile.d/conda.sh && \
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conda activate FlowDock && \
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pip install --no-cache-dir -e /software/flowdock && \
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pip install --no-cache-dir --no-dependencies prody==2.4.1"
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# Create checkpoints directory
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RUN mkdir -p /software/flowdock/checkpoints
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# Download pretrained weights
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RUN wget -q https://zenodo.org/records/15066450/files/flowdock_checkpoints.tar.gz && \
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tar -xzf flowdock_checkpoints.tar.gz && \
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rm flowdock_checkpoints.tar.gz
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# Activate conda environment by default
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RUN echo "source /opt/conda/etc/profile.d/conda.sh" >> ~/.bashrc && \
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echo "conda activate FlowDock" >> ~/.bashrc
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# Default shell
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SHELL ["/bin/bash", "-l", "-c"]
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CMD ["/bin/bash"]
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