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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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Fix large job arrays #33

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

Resolves #30 when writing active_learning_lammps.sh.

For arrays <= 1000, the script created should essentially be unchanged. For larger arrays, the same script (active_learning_lammps.sh) instead submits multiple other scripts, similar to qe_all.sh.

This could potentially be implemented more generally, but currently only this script and CP2K jobs have any realistic chance of encountering this issue. It may be worth considering whether similar changes may be useful in controller.write_cp2k.

Note: may require rebasing due to #31.

ElliottKasoar commented 1 year ago

(Rebased due to merge conflict)