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

# Set working directory
WORKDIR /app

# Copy your project files to the container
COPY . /app

# Install system dependencies
RUN apt-get update && apt-get install -y build-essential

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

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

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

# Install DMS software
WORKDIR /app/dms
RUN make install

# Set execute permissions for pdb2pqr
RUN chmod +x /app/pdb2pqr-linux-bin64-2.1.1/pdb2pqr

# Set Matplotlib config directory to a writable location
ENV MPLCONFIGDIR=/tmp/matplotlib
ENV XDG_CACHE_HOME=/tmp

# Return to the main application directory
WORKDIR /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"]