content: # Update an ubuntu image with dependencies needed to build GROMACS and dependent packages.
  # This version of the Dockerfile installs mpich.
  
  # docker build -t gmxapi/gromacs-dependencies-mpich -f gromacs-dependencies.dockerfile .
  
  # This image serves as a base for integration with the gmxapi Python tools and sample code.
  
  FROM ubuntu:bionic
  
  # Basic packages
  RUN apt-get update && \
      apt-get -yq --no-install-suggests --no-install-recommends install software-properties-common && \
      apt-get -yq --no-install-suggests --no-install-recommends install \
          git \
          libblas-dev \
          libcr-dev \
          libfftw3-dev \
          liblapack-dev \
          libxml2-dev \
          make \
          vim \
          wget \
          zlib1g-dev && \
      rm -rf /var/lib/apt/lists/*
  
  # mpich installation layer
  RUN apt-get update && \
      apt-get -yq --no-install-suggests --no-install-recommends install \
          libmpich-dev \
          mpich && \
      rm -rf /var/lib/apt/lists/*
  
  # CMake installation layer
  RUN mkdir cmake_install && \
      cd cmake_install && \
      wget https://github.com/Kitware/CMake/releases/download/v3.15.2/cmake-3.15.2.tar.gz && \
      tar -zxvf cmake-3.15.2.tar.gz && \
      cd cmake-3.15.2 && \
      ./bootstrap && \
      make && \
      make install && \
      cd .. && \
      rm -rf cmake_install
  