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stfc / janus

collection of scripts to train and generate data for machine learnt interatomic potentials
BSD 3-Clause "New" or "Revised" License
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Duplication of commands from prepare_qe #18

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

Rerunning controller.prepare_qe multiple times appends duplicate commands to the qe.slurm files written, even if the files are deleted between function calls.

It also appears that, when multiple versions of qe.slurm are written, each new script contains duplicate commands from the previous scripts, leading to duplication of commands/errors even from a single call of controller.prepare_qe.