JupyterLab with Faunus master branch installed

Dockerfile

# Copyright (c) Jupyter Development Team.
# Distributed under the terms of the Modified BSD License.
#
# What is installed?

# - https://jupyter-docker-stacks.readthedocs.io/en/latest/using/selecting.html
# - GCC 11, CMake, OpenMPI, parmed, openmm, nglview, mdtraj
# - Faunus main branch incl. manual and examples
#
ARG OWNER=jupyter
ARG BASE_CONTAINER=jupyter/scipy-notebook:lab-3.3.2
FROM $BASE_CONTAINER

LABEL maintainer="Faunus Project"

# Fix: https://github.com/hadolint/hadolint/wiki/DL4006
# Fix: https://github.com/koalaman/shellcheck/wiki/SC3014
SHELL ["/bin/bash", "-o", "pipefail", "-c"]

USER root
RUN apt-get update --yes && \
    apt-get install --yes --no-install-recommends \
    software-properties-common

RUN add-apt-repository -y ppa:ubuntu-toolchain-r/test && \
    apt-get update --yes && \
    apt-get install --yes --no-install-recommends \
    gcc-11 \
    g++-11 \
    cmake \
    build-essential \
    libopenmpi-dev openmpi-bin openmpi-common gromacs-openmpi \
    vim \
    gawk \
    zlib1g-dev && \
    apt-get clean && rm -rf /var/lib/apt/lists/*

USER ${NB_UID}
RUN mamba install --quiet --yes \
    'jsonschema' \
    'jinja2' \
    'pypandoc' \
    'yaml' \
    'parmed' \
    'openmm' \
    'nglview' \
    'ruamel' && \
    mamba clean --all -f -y && \
    fix-permissions "${CONDA_DIR}" && \
    fix-permissions "/home/${NB_USER}"

RUN pip install --no-input mdtraj

RUN git clone https://github.com/mlund/chemistry-notebooks.git

# download; build; and install faunus
USER root
RUN git clone https://github.com/mlund/faunus.git && \
    export CXX=g++-11 && \
    export CC=gcc-11 && \
    cd faunus && \
    cmake -DENABLE_PYTHON=on -DENABLE_OPENMP=on -DENABLE_MPI=on -DCMAKE_BUILD_TYPE=Release . && \
    make faunus && \
    make pyfaunus && \
    make install && \
    make clean && \
    cd .. && \
    rm -fR faunus

Create image with docker build -t faunuslab - < Dockerfile