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Create alphafold 2.2.3 cpu/NVIDIA GPU container.yaml #178

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Create alphafold 2.2.3 cpu/NVIDIA GPU container.yaml #178

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12 changes: 12 additions & 0 deletions quay.io/pawsey/alphafold/container.yaml
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docker: quay.io/sarahbeecroft9/alphafold
url: https://quay.io/sarahbeecroft9/alphafold
maintainer: '@sarahbeecroft'
description: AlphaFold is an artificial intelligence (AI) program developed by Alphabet's/Google's DeepMind which performs predictions of protein structure. This module runs on CPU and NVIDIA GPU only.
latest:
'2.2.3': sha256:cb4af40028e49dd340403b469ff667c924672c5c1ac3caa40eb4f2c680ad74a0
tags:
'2.2.3': sha256:cb4af40028e49dd340403b469ff667c924672c5c1ac3caa40eb4f2c680ad74a0
aliases:
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This looks good! For the command I would be inclined to leave out bash, and target the script directly (and make sure it has the correct hashbang at the top and is executable). Let me know what you think!

- name: alphafold
command: bash /app/run_alphafold.sh
singularity_options: -B /scratch/references/alphafold
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Is this an option specific to your center?

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Yeah, this is where the reference databases live on Setonix, so it really only works on Setonix.