Dockerfile.bartenderhaddock3

# Dockerfile for bartender web service with haddock3, lightdock, gdock executables.
FROM python:3.9-slim-bookworm AS builder
LABEL org.opencontainers.image.source=https://github.com/i-VRESSE/haddock3-webapp/blob/main/deploy/Dockerfile.bartenderhaddock3
LABEL org.opencontainers.image.licenses=Apache-2.0
LABEL org.opencontainers.image.description="bartender web service with haddock3, lightdock, gdock executables. Image does contain cns executable, which is free for non-profit users, see https://github.com/haddocking/haddock3/blob/main/DISCLAIMER.md."

ARG HADDOCK3_GHORG=haddocking
ARG HADDOCK3_VERSION=main
ARG BARTENDER_VERSION=v0.5.3
ARG GDOCK_VERSION=main
ARG LIGHTDOCK_VERSION=0.9.4
ARG OPENMM_VERSION=8.2.0beta
ARG PDBFIXER_VERSION=1.9

COPY --from=ghcr.io/ufoscout/docker-compose-wait:latest /wait /wait

# Common dependencies =================================================================================================

ENV DEBIAN_FRONTEND=noninteractive
RUN apt-get update && \
  apt-get install -y --no-install-recommends \
  build-essential git ca-certificates curl libgfortran5 cmake swig cython3 doxygen \
  wget \
  &&  \
  apt-get clean && rm -rf /var/lib/apt/lists/* \
  && \
  pip install --upgrade pip wheel

RUN python3 -m venv /venv
ENV PATH=/venv/bin:$PATH

# lightdock ==========================================================================================================

RUN echo cachebust=1 && pip install lightdock==${LIGHTDOCK_VERSION}

# gdock =============================================================================================================

# Gdock installation kaput currently, so skipping, see https://github.com/gdocking/gdock/issues/44 for details
# WORKDIR /opt/gdock
# RUN git clone --depth 1 -b ${GDOCK_VERSION} https://github.com/gdocking/gdock.git .
# RUN pip install matplotlib==3.8.4  # dont install 3.9.0rc2
# RUN python setup.py develop
# RUN bash install.sh /opt/gdock
# ENV GDOCK_PATH=/opt/gdock

# openmm =============================================================================================================

WORKDIR /opt/openmm
RUN wget https://github.com/openmm/openmm/archive/refs/tags/${OPENMM_VERSION}.tar.gz && \
    tar -xzf ${OPENMM_VERSION}.tar.gz && \
    cd openmm-${OPENMM_VERSION} && \
    mkdir build && \
    cd build && \
    pip install numpy==2.* && \
    cmake .. -DCMAKE_INSTALL_PREFIX=/venv && \
    make -j4 && \
    make install && \
    make PythonInstall
RUN pip install https://github.com/openmm/pdbfixer/archive/refs/tags/${PDBFIXER_VERSION}.tar.gz

# bartender ==========================================================================================================

WORKDIR /opt/bartender
RUN echo cachebust=2 && git clone --depth 1 -b ${BARTENDER_VERSION} https://github.com/i-VRESSE/bartender.git .
RUN pip install .

# haddock3 ============================================================================================================
WORKDIR /opt/haddock3
RUN echo cachebust=15 && git clone --depth 1 -b ${HADDOCK3_VERSION} https://github.com/${HADDOCK3_GHORG}/haddock3.git .
RUN pip install .
# For restraints web service
RUN pip install fastapi uvicorn
WORKDIR /

# final image =========================================================================================================

# TODO from ghcr.io/haddocking/haddock3:2024.10.0
FROM python:3.9-slim-bookworm

# cns executable installed by haddock3 is linked against libquadmath on linux/amd64 and libgfortran5 on linux/arm64
ARG TARGETPLATFORM
RUN if [ "$TARGETPLATFORM" = "linux/amd64" ]; then \
    apt-get update && \
    apt-get install -y libquadmath0 \
    &&  \
    apt-get clean && rm -rf /var/lib/apt/lists/*;fi
RUN if [ "$TARGETPLATFORM" = "linux/arm64" ]; then \
    apt-get update && \
    apt-get install -y libgfortran5 \
    &&  \
    apt-get clean && rm -rf /var/lib/apt/lists/*;fi

COPY --from=builder /wait /wait
COPY --from=builder /venv /venv
COPY --from=builder /opt/haddock3 /opt/haddock3
# Just copy the required files
COPY --from=builder /opt/bartender/alembic.ini /opt/bartender/alembic.ini
COPY --from=builder /opt/bartender/src/bartender/db/migrations /opt/bartender/src/bartender/db/migrations
COPY --from=builder /opt/bartender/config-example.yaml /opt/bartender/config-example.yaml

WORKDIR /opt/bartender
ENV PATH=/venv/bin:$PATH
ENV PYTHONPATH=/opt/haddock3/src

CMD ["/venv/bin/bartender", "serve"]

HEALTHCHECK --interval=30s --timeout=5s CMD curl --fail http://localhost:8000/api/health || exit 1

# non-root user ======================================================================================================

ARG USERNAME=bartender
ARG USER_UID=1000
ARG USER_GID=$USER_UID

# Create the user
RUN groupadd --gid $USER_GID $USERNAME \
    && useradd --uid $USER_UID --gid $USER_GID -m $USERNAME

RUN mkdir /jobs && chown -R $USERNAME:$USERNAME /jobs

# All commands from here on will be run as the bartender user and not as root.
USER ${USERNAME}

RUN mkdir /home/bartender/.ssh && chmod 700 /home/bartender/.ssh