Bootstrap: docker
From: ubuntu:20.04

%setup

%files

%environment
  export LC_ALL=C

%post
  export LC_ALL=C
  export DEBIAN_FRONTEND=noninteractive

  apt-get update && apt-get -y dist-upgrade && apt-get install -y git wget gawk cmake build-essential libopenmpi-dev openssh-client slurm-client gromacs-openmpi

%runscript
  /usr/bin/mdrun_mpi "$@"

