anchor.diff: -# Copyright (c) Jupyter Development Team.
  -# Distributed under the terms of the Modified BSD License.
  +# Build and run:
  +#
  +#   docker build -t faunus - < Dockerfile
  +#   docker run -it -p 8888:8888 faunus
  +#   (copy-paste generated url into webbrowser)
   #
   # What is installed?
   #
  -# - https://jupyter-docker-stacks.readthedocs.io/en/latest/using/selecting.html
  -# - GCC 11, CMake, OpenMPI, parmed, nglview, mdtraj
  -# - Faunus from main branch 
  +# - Based on jupyter/scipy - https://jupyter-docker-stacks.readthedocs.io/en/latest/using/selecting.html
  +# - gcc11, cmake, openmpi, parmed, nglview, mdtraj, faunus
  +# - faunus main branch compiled w. openmp, mpi, python 
   # - clone of mlund/chemistry-notebooks
  -#
  -# Build and run:
  -#
  -#   docker build -t faunuslab - < Dockerfile
  -#   docker run -it -p 8888:8888 faunuslab
  -#   (copy notebook url and paste in browser)
   #
   ARG OWNER=jupyter
   ARG BASE_CONTAINER=jupyter/scipy-notebook:lab-3.3.2
   FROM $BASE_CONTAINER
   
  -LABEL maintainer="Faunus Project"
  +LABEL maintainer="the faun"
   
   # Fix: https://github.com/hadolint/hadolint/wiki/DL4006
   # Fix: https://github.com/koalaman/shellcheck/wiki/SC3014
  
positive.code:     cmake \
      libopenmpi-dev openmpi-bin openmpi-common \
      vim \
      gawk \
      zlib1g-dev && \
      apt-get clean && rm -rf /var/lib/apt/lists/*
  
  
negative.code: 
  RUN git clone https://github.com/mlund/chemistry-notebooks.git
  
  USER root
  RUN git clone https://github.com/mlund/faunus.git && \
      export CXX=g++-11 && \
  