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GROMACS 2021 Spack+Singularity recipe
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| Bootstrap: docker | |
| From: spack/ubuntu-bionic | |
| %labels | |
| MAINTAINER icaoberg | |
| EMAIL [email protected] | |
| 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 [email protected] |
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