Dockerfile

# using https://github.com/materialscloud-org/mc-docker-stack/tree/discover
#
FROM aiidalab/aiidalab-docker-stack:discover
USER root
WORKDIR /project

# Install jsmol
RUN wget https://sourceforge.net/projects/jmol/files/Jmol/Version%2014.29/Jmol%2014.29.22/Jmol-14.29.22-binary.zip/download --output-document jmol.zip
RUN unzip jmol.zip && cd jmol-14.29.22 && unzip jsmol.zip


# Fix broken package lists? -- seems neccessary
RUN rm -f /etc/apt/sources.list.d/pgdg.list || true

# node install through curl
RUN apt-get update && apt-get install -y --no-install-recommends curl \
    && curl -sL https://deb.nodesource.com/setup_14.x | bash - \
    && apt-get update \
    && apt-get install -y --no-install-recommends nodejs \
    && rm -rf /var/lib/apt/lists/*

# Copy bokeh app
WORKDIR /project/discover-ccg
COPY figure ./figure
COPY detail ./detail
COPY select-figure ./select-figure
RUN ln -s /project/jmol-14.29.22/jsmol ./detail/static/jsmol
COPY setup.py import_db.py ./
RUN pip install -e .
COPY serve-app.sh /opt/

RUN chown -R scientist:scientist /project

USER scientist

RUN mkdir ./data
COPY database.db ./data
# not sure if this csv is used?
COPY all_complexes.csv ./data

# finally unzip structures.tar.gz into the data dir
COPY structures.tar.gz ./data/
RUN tar -xzf ./data/structures.tar.gz -C ./data

# This environment variable can be changed at build time:
#   docker build  --build-arg BOKEH_PREFIX=/abc
ARG BOKEH_PREFIX=""
ENV BOKEH_PREFIX $BOKEH_PREFIX

# start bokeh server
EXPOSE 5006
CMD ["/opt/serve-app.sh"]

#EOF