Skip to content

Instantly share code, notes, and snippets.

@icaoberg

icaoberg/Singularity

Last active May 4, 2021 16:11
Show Gist options
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save icaoberg/bfd24c7134e99a71c5a2a44ebc4da921 to your computer and use it in GitHub Desktop.
Save icaoberg/bfd24c7134e99a71c5a2a44ebc4da921 to your computer and use it in GitHub Desktop.
Download ZIP
GROMACS 2021 Spack+Singularity recipe
Raw
Singularity
Bootstrap: docker
From: spack/ubuntu-bionic
%labels
MAINTAINER icaoberg
EMAIL icaoberg@psc.edu
WEBSITE http://github.com/icaoberg/singularity-gromacs
COPYRIGHT Copyright © 2021 Pittsburgh Supercomputing Center. All Rights Reserved.
VERSION 2021.1
%environment
export PATH=/opt/spack/bin/:$PATH
source /etc/profile.d/modules.sh
source /opt/spack/share/spack/setup-env.sh
spack load gromacs
%post
apt-get update
spack install mpich
spack install gromacs+mpi@2021.1
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment