Dockerfile

# Start with a base image that supports Conda
FROM continuumio/miniconda3

# Set up a new user named "user" with user ID 1000
RUN useradd -m -u 1000 user

# Set home to the user's home directory
ENV HOME=/home/user \
    PATH=/home/user/.local/bin:$PATH \
    MPLCONFIGDIR=/tmp/matplotlib \
    XDG_CACHE_HOME=/tmp

# Set the working directory to the user's home directory
WORKDIR $HOME/app

# Copy everything from the repo (except DMS, since we download it separately)
COPY --chown=user . $HOME/app

# Switch to the "user" user
USER user

# Update pip within the user environment
RUN pip install --no-cache-dir --upgrade pip

# Install system dependencies (build-essential required for compiling DMS)
USER root
RUN apt-get update && apt-get install -y build-essential wget unzip && rm -rf /var/lib/apt/lists/*
USER user

# Create a new Conda environment and install OpenBabel directly
RUN conda create -n ParaSurf python=3.10 openbabel -c conda-forge -y

RUN conda run -n ParaSurf pip install --upgrade gradio

# Install pip dependencies within the Conda environment
RUN conda run -n ParaSurf pip install -r requirements.txt

# Install gdown for downloading model weights
RUN conda run -n ParaSurf pip install gdown

# Set Gradio server name to bind to 0.0.0.0 for external access
ENV GRADIO_SERVER_NAME="0.0.0.0"



USER root
WORKDIR $HOME/app/dms
RUN make install
USER user  


# RUN wget -O /home/user/.conda/envs/ParaSurf/lib/python3.10/site-packages/gradio/frpc_linux_amd64_v0.3 \
#     https://cdn-media.huggingface.co/frpc-gradio-0.3/frpc_linux_amd64 && \
#     chmod +x /home/user/.conda/envs/ParaSurf/lib/python3.10/site-packages/gradio/frpc_linux_amd64_v0.3

# Ensure pdb2pqr has execute permissions
RUN chmod +x $HOME/app/pdb2pqr-linux-bin64-2.1.1/pdb2pqr

# Return to the main application directory
WORKDIR $HOME/app

# Expose the port for Gradio
EXPOSE 7860

# Run the app directly within the Conda environment
CMD ["conda", "run", "--no-capture-output", "-n", "ParaSurf", "python", "app.py"]