Dockerfile

ARG UV_VERSION="0.6.14"

FROM ghcr.io/astral-sh/uv:${UV_VERSION} AS uv-fetcher

FROM python:3.11-slim AS runtime

RUN apt-get update && apt-get install -y --no-install-recommends \
    wget build-essential git && \
    rm -rf /var/lib/apt/lists/*

COPY --from=uv-fetcher /uv /uvx /usr/local/bin/

ENV VIRTUAL_ENV=/modules/.venv
RUN uv venv "$VIRTUAL_ENV" && . "$VIRTUAL_ENV/bin/activate"
ENV PATH="$VIRTUAL_ENV/bin:$PATH"

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

COPY pyproject.toml uv.lock /app/

RUN uv sync --frozen --active --directory /app --inexact

COPY folding-studio /app/folding-studio
RUN cd /app/folding-studio && uv pip install -e .

COPY app.py /app/app.py
COPY molecule.py /app/molecule.py
# COPY pred.cif /app/boltz_results/pred_model_0.cif
# COPY plddt_0.npz /app/boltz_results/plddt_0.npz

EXPOSE 7860
ENV GRADIO_SERVER_NAME="0.0.0.0"
ARG FOLDING_PROJECT_CODE
ENV FOLDING_PROJECT_CODE=$FOLDING_PROJECT_CODE

# Create directory for HTML output
RUN mkdir -p /app/output/html

# Create volume for HTML output
VOLUME ["/app/output/html"]

# Create a non-root user and set permissions
RUN useradd -m -u 1000 appuser && \
    chown -R appuser:appuser /app

# Switch to non-root user
USER appuser

CMD ["python3", "app.py"]