| FROM docker.io/continuumio/miniconda3:23.5.2-0 | |
| # Install system dependencies | |
| RUN apt-get update && apt-get install -y \ | |
| curl \ | |
| && rm -rf /var/lib/lists/* | |
| # Create isolated Python 3.11 environment with cpptraj bundled via ambertools | |
| RUN conda create -n amber_env -c conda-forge python=3.11 ambertools -y && conda clean -afy | |
| # Set working directory | |
| WORKDIR /app | |
| # Copy requirements first for layer caching | |
| COPY requirements.txt . | |
| # Install Python dependencies into base env | |
| RUN pip install --no-cache-dir -r requirements.txt | |
| # Copy application code | |
| COPY . . | |
| # Create non-root user | |
| RUN useradd -m -u 1000 user && chown -R user:user /app | |
| USER user | |
| EXPOSE 8502 | |
| ENV PORT=8502 | |
| ENV CPPTRAJ_PATH=/opt/conda/envs/amber_env/bin/cpptraj | |
| ENV FLASK_SECRET_KEY=cpptraj-ai-secret-change-me | |
| CMD ["python", "server.py"] | |