Added Dockerfile to run PyBox within a container based on an Ubuntu:1…

…6 image

Dockerfile

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+# ================================================================================
+#
+# This Dockerfile sets up a container based on the Ubuntu 16:04 image to run PyBox
+# 
+FROM ubuntu:16.04
+MAINTAINER David Topping (david.topping@manchester.ac.uk)
+
+# ========================== Basic configuration =================================
+RUN apt-get update 
+RUN apt-get install -y build-essential \
+    apt-utils \
+    wget \
+    libgl1-mesa-glx \
+    gfortran \
+    linux-headers-generic \
+    cmake \
+    vim \
+    unzip \
+    pkgconf \
+    libpng-dev \
+    libfreetype6-dev \
+    libfontconfig1 \
+    libxrender1 \
+    xauth \
+    git \
+    subversion 
+# Install BLAS and LAPACK
+RUN apt-get install -y \
+    libblas-dev \
+    liblapack-dev \
+    libblas-doc \
+    liblapack-doc 
+
+# ========================== Create directory structure ==========================
+RUN mkdir -p /Code
+RUN mkdir -p /Code/Anaconda
+RUN mkdir -p /Code/Git_repos
+RUN mkdir -p /Downloads
+
+# ========================== Install Anaconda Python =============================
+WORKDIR /Code/Anaconda
+RUN wget -q https://repo.continuum.io/archive/Anaconda3-5.1.0-Linux-x86_64.sh
+RUN printf '\nyes\n\nyes\nno\n' | bash Anaconda3-5.1.0-Linux-x86_64.sh 
+RUN rm Anaconda3-5.1.0-Linux-x86_64.sh 
+# - add anaconda python to path
+ENV PATH="/root/anaconda3/bin/:${PATH}"
+# - add relevant conda channels and install modules for UManSysProp and PyBox
+RUN conda config --append channels conda-forge
+RUN conda install -c openbabel openbabel 
+RUN conda install flask-wtf
+RUN conda install -c chria assimulo
+
+# =========================== Clone UManSysProp ==================================
+WORKDIR /Code/Git_repos
+RUN git clone https://github.com/loftytopping/UManSysProp_public.git
+# ============================= Clone PyBox ======================================
+RUN git clone https://github.com/loftytopping/PyBox.git
+
+WORKDIR /Code
+
+