FROM continuumio/miniconda3:latest

ARG DEBIAN_FRONTEND=noninteractive

# Update and install basic dependencies
RUN apt-get update -y \
    && apt-get -y upgrade --fix-missing \
    && apt-get -y install git procps coreutils wget \
    && apt-get clean \
    && rm -rf /var/lib/apt/lists/*

WORKDIR /workspace

# Clone PocketMiner repository
RUN git clone https://github.com/Mickdub/gvp.git \
    && cd gvp \
    && git checkout pocket_pred

# Create conda environment and install dependencies
RUN conda create -n pocketminer python=3.9 -y && \
    conda install -n pocketminer -c conda-forge \
    numpy scipy pandas tensorflow tqdm mdtraj pyyaml -y && \
    conda clean -afy

# Activate environment and set up PATH
ENV PATH=/opt/conda/envs/pocketminer/bin:$PATH
ENV CONDA_DEFAULT_ENV=pocketminer

# Copy entrypoint script
COPY entrypoint.py /workspace/entrypoint.py
RUN chmod +x /workspace/entrypoint.py

# Set Python path to include the gvp/src directory
ENV PYTHONPATH=/workspace/gvp/src:$PYTHONPATH

# Default command
CMD ["python", "/workspace/entrypoint.py", "--help"]