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Added benchmarking scripts - #2

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Saatvik-Aggarwal wants to merge 36 commits into
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Added benchmarking scripts#2
Saatvik-Aggarwal wants to merge 36 commits into
merzlab:masterfrom
Saatvik-Aggarwal:master

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@Saatvik-Aggarwal

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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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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.

Comment thread benchmark_scripts/in_to_xyz.sh Outdated
Comment thread benchmark_scripts/bm_ind.slurm Outdated
Comment thread benchmark_scripts/bm_ind.slurm Outdated
Comment thread benchmark_scripts/bench.sh Outdated
Comment thread benchmark_scripts/bench.sh Outdated
Comment thread benchmark_scripts/bench.sh Outdated
@Saatvik-Aggarwal Saatvik-Aggarwal changed the title Added initial benchmarking scripts and script to convert .in to .xyz Added benchmarking scripts Jul 13, 2021
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