Merge pull request #464 from jchodera/docker

FROM nvidia/cuda

# Install some utilities

RUN apt-get update && \

    apt-get install -y -q wget git libxrender1 && \

    apt-get clean

# Install miniconda

RUN MINICONDA="Miniconda2-latest-Linux-x86_64.sh" && \

    wget --quiet https://repo.continuum.io/miniconda/$MINICONDA && \

    bash $MINICONDA -b -p /miniconda && \

    rm -f $MINICONDA

ENV PATH /miniconda/bin:$PATH

# Install deepchem conda package from omnia

# TODO: Uncomment this when there is a stable release of deepchem.

#RUN conda config --add channels omnia

#RUN conda install --yes deepchem

# Install deepchem with GPU support from github using Tue 14 Mar 2017 git head

# TODO: Get rid of this when there is a stable release of deepchem.

RUN git clone https://github.com/deepchem/deepchem.git && \

    cd deepchem && \

    git checkout 415aebadff54175b7ba108964723c8f69438af94 && \

    bash scripts/install_deepchem_conda.sh root && \

    pip install tensorflow-gpu==0.12.1 && \

    python setup.py develop

# Clean up

RUN cd deepchem && \

    git clean -fX

# Run tests

#RUN pip install nose && \

#    nosetests -v deepchem --nologcapture