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icaoberg/Singularity

Last active April 23, 2021 13:09
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Basic Spack+Singularity recipe
Raw
Singularity
Bootstrap: docker
From: spack/ubuntu-bionic
%labels
MAINTAINER icaoberg
EMAIL icaoberg@psc.edu
WEBSITE http://github.com/icaoberg/singularity-<PACKAGE-NAME>
COPYRIGHT Copyright © 2021 Pittsburgh Supercomputing Center. All Rights Reserved.
VERSION <PACKAGE-VERSION>
%environment
export PATH=/opt/spack/bin/:$PATH
source /etc/profile.d/modules.sh
source /opt/spack/share/spack/setup-env.sh
spack load gromacs
%post
export PATH=/opt/spack/bin/:$PATH
apt-get update
#Insert Spack commands below
spack install <PACKAGE-NAME>
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