8000 Added benchmarking scripts by Saatvik-Aggarwal · Pull Request #2 · merzlab/QUICK-tests · GitHub
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Added benchmarking scripts #2

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Added benchmarking scripts #2

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Very basic benchmarking script that loops through all files in a specified directory and create jobs with varying amount of MPI processes for each of them. See benchmark_scripts/README.md for usage.

@Saatvik-Aggarwal Saatvik-Aggarwal changed the title Added initial benchmarking scripts Added initial benchmarking scripts and script to convert .in to .xyz Jul 7, 2021
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agoetz requested changes Jul 8, 2021
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I left a few comments. In addition to the SLURM job scripts we may also want a simple script to run locally, e.g. on flamey or skylake.

@Saatvik-Aggarwal Saatvik-Aggarwal changed the title Added initial benchmarking scripts and script to convert .in to .xyz Added benchmarking scripts Jul 13, 2021
Saatvik-Aggarwal and others added 17 commits July 13, 2021 15:59
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