Dockerfile

FROM gzynda/tacc-maverick-ml:latest

# we might need to remove all the LD_LIBRARY_PATH lines at some point
ENV LD_LIBRARY_PATH "/opt/conda/lib/:$LD_LIBRARY_PATH"
ENV LD_LIBRARY_PATH "/lib/x86_64-linux-gnu/:$LD_LIBRARY_PATH"
ENV LD_LIBRARY_PATH "/usr/lib/x86_64-linux-gnu/:$LD_LIBRARY_PATH"
ENV HDF5_USE_FILE_LOCKING FALSE

RUN apt-get update
RUN apt-get --assume-yes install libgl1
RUN apt-get --assume-yes install libx11-dev
RUN apt-get --assume-yes install xcb

RUN conda update scikit-learn

RUN pip install --upgrade pip
RUN pip install scikit-learn --upgrade
RUN pip install rfpimp tabulate lxml bs4 hashids BlackBoxAuditing eli5 shap hyperas
RUN pip install pyyaml gitpython requests html5lib
# we need a more modern version of pandas than is included in the base image
RUN pip uninstall --yes pandas
RUN pip install pandas==0.24.1

ADD scripts_for_automation/perovskite_test_harness.py /scripts_for_automation/
ADD scripts_for_automation/perovskite_model_run.py /scripts_for_automation/
ADD scripts_for_automation/perovskite_models_config.py /scripts_for_automation/
ADD harness/ /harness/
# Niall does not think it's a good idea to have the "ADD / /" line
# he says that line will probably "add your entire machine to the vm including os"
# But we can clearly see it's needed to import the version file in setup.py
ADD / /

ENV PYTHONPATH "${PYTHONPATH}:/scripts/"
ENV PYTHONPATH "${PYTHONPATH}:/test-harness/"
ENV PYTHONPATH "${PYTHONPATH}:/harness/"
ENV PYTHONPATH "${PYTHONPATH}:/"