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TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs
https://theochem-vu.github.io/TCutility/
MIT License
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Added an option to not use slurm when starting jobs #290

Closed YHordijk closed 2 months ago

YHordijk commented 4 months ago

Added an option for disabling the usage of slurm when running a Job.

SiebeLeDe commented 4 months ago

Did you test this also on Windows computers? Because what command executes the job if not on slurm (where you have sbatch)?

YHordijk commented 4 months ago

Unfortunately I don't have access to a windows machine with ADF. How it works is it will create the input- and runfiles. If we detect that slurm is available and the use_slurm argument is True, then we call the sbatch {options} {jobname}.run command. Otherwise, we simply call the runscript directly (./{jobname}.run). This works on unix machines, but might cause some issues on DOS. I think these days windows has WSL2 which can do it, and also powershell should have no problems. It also depends on how they have set up their python environment, on my windows computer I think it uses sh to call python, so it should be able to run executables.

But I'm not an expert at all on this. Would be nice if someone could test it.