Updates to install script

FROM nvidia/cuda

FROM nvidia/cuda:9.0-cudnn7-runtime

# Install some utilities

RUN apt-get update && \

    apt-get install -y -q wget git libxrender1 libsm6 && \

    apt-get install -y -q wget git libxrender1 libsm6 bzip2 && \

    apt-get clean

# Install miniconda

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

RUN MINICONDA="Miniconda3-latest-Linux-x86_64.sh" && \

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

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

    rm -f $MINICONDA

# 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 conda update -n base conda

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

    cd deepchem && \

    git checkout version-bumps && \

    sed -i -- 's/tensorflow$/tensorflow-gpu/g' scripts/install_deepchem_conda.sh && \

    bash scripts/install_deepchem_conda.sh root && \

    python setup.py develop

    bash scripts/install_deepchem_conda.sh && \

    python setup.py develop && \

    python -c 'import deepchem'

# Clean up

RUN cd deepchem && \

    git clean -fX

# Run tests

# Check that we can import DeepChem

RUN source activate deepchem

#RUN pip install nose && \

#    nosetests -v deepchem --nologcapture

    - pdbfixer ==1.4

    - mdtraj ==1.9.1

    - joblib ==0.11

    - scikit-learn ==0.18.1

    - scikit-learn ==0.19.1

    - networkx ==1.11

    - xgboost ==0.6a2

    - pillow ==4.3.0

export tensorflow=tensorflow

if [ -z "$1" ]

then

    echo "Must Specify Conda Environment Name"

fi

if [ -z "$python_version" ]

then

    echo "Using python 3.5 by default"

    export python_version=3.5

fi

if [ -z "$1" ];

then

    echo "Installing DeepChem in current env"

else

    export envname=$1

    conda create -y --name $envname python=$python_version

    source activate $envname

fi

unamestr=`uname`

if [[ "$unamestr" == 'Darwin' ]]; then

   source activate root

   conda install -y -q conda=4.3.25

fi

export envname=$1

conda create -y --name $envname python=$python_version

source activate $envname

conda install -y -q -c omnia pdbfixer=1.4

conda install -y -q -c conda-forge joblib=0.11

conda install -y -q -c conda-forge six=1.10.0