Dockerfile

ARG BASE_IMAGE=mambaorg/micromamba
ARG BASE_TAG=1.5-jammy
ARG MAMBA_PYTHON_VERSION=3.10

FROM --platform=linux/amd64 ${BASE_IMAGE}:${BASE_TAG}

ARG MAMBA_PYTHON_VERSION
ENV DEBIAN_FRONTEND=noninteractive
WORKDIR /usr/src/app
USER root
RUN apt-get --allow-releaseinfo-change update \
    && apt-get -y install --no-install-recommends \
    apt-utils \
    dialog 2>&1 \
    && apt-get install -y --no-install-recommends \
    git \
    gpg \
    wget \
    man-db \
    procps \
    tree \
    unzip \
    gcc \
    build-essential \
    lsb-release \
    curl \
    vim \
    exuberant-ctags \
    apt-transport-https \
    ca-certificates \
    gnupg \
    sudo \
    libgl1-mesa-glx \
    libxrender1 \
    rsync \
    libtiff-dev \
    && apt-get autoclean \
    && apt-get autoremove \
    && rm -rf /var/lib/apt/lists/*
# Install conda env
RUN micromamba install -y -n base -c conda-forge \
    pyopenssl=23.2.0 \
    python=${MAMBA_PYTHON_VERSION} \
    requests=2.25.1 \
    conda-forge::boost \
    aivant::openstructure \
    anaconda::py-boost \
    vina \
    git \
    && micromamba clean --all --yes

ARG MAMBA_DOCKERFILE_ACTIVATE=1  # (otherwise python will not be found)
ENV BASH_ENV=/usr/local/bin/_activate_current_env.sh
ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/conda/lib

# install dependencies
ADD requirements.txt .
RUN pip install --no-cache-dir -r requirements.txt

EXPOSE 7860
ENV GRADIO_SERVER_NAME="0.0.0.0"

ADD . .

# Prepare user
USER $MAMBA_USER

ENTRYPOINT ["/usr/local/bin/_entrypoint.sh"]

CMD ["python", "inference_app.py"]