FROM pytorch/pytorch:2.2.1-cuda11.8-cudnn8-runtime

LABEL authors="BioinfoMachineLearning"

# Install system requirements
RUN apt-get update && \
    apt-get install -y --reinstall ca-certificates && \
    apt-get install -y --no-install-recommends \
        git \
        wget \
        libxml2 \
        libgl-dev \
        libgl1 \
        gcc \
        g++ \
        procps && \
    rm -rf /var/lib/apt/lists/*

# Set working directory
RUN mkdir -p /software/flowdock
WORKDIR /software/flowdock

# Clone FlowDock repository
RUN git clone https://github.com/BioinfoMachineLearning/FlowDock /software/flowdock

# Create conda environment
RUN conda env create -f /software/flowdock/environments/flowdock_environment.yaml

# Install local package and ProDy
RUN /bin/bash -c "source /opt/conda/etc/profile.d/conda.sh && \
    conda activate FlowDock && \
    pip install --no-cache-dir -e /software/flowdock && \
    pip install --no-cache-dir --no-dependencies prody==2.4.1"

# Create checkpoints directory
RUN mkdir -p /software/flowdock/checkpoints

# Download pretrained weights
RUN wget -q https://zenodo.org/records/15066450/files/flowdock_checkpoints.tar.gz && \
    tar -xzf flowdock_checkpoints.tar.gz && \
    rm flowdock_checkpoints.tar.gz

# Activate conda environment by default
RUN echo "source /opt/conda/etc/profile.d/conda.sh" >> ~/.bashrc && \
    echo "conda activate FlowDock" >> ~/.bashrc

# Default shell
SHELL ["/bin/bash", "-l", "-c"]
CMD ["/bin/bash"]