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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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Workflow fix #2

Closed dave452 closed 1 year ago

dave452 commented 1 year ago

Added line suggested by Patrick to the workflow notebook. Made some minor changes to make it work with the latest version of n2p2 and lammps.

Some of the changes probably shouldn't be added to main. Specifically changing the slurm file to from mpirun to srun and removing the creation of folder in scratch for data for active learning. I think I should change this to be an option so we can choose to run it in scratch and choose to run with mpirun or srun.

ElliottKasoar commented 1 year ago

Which was the line suggested by Patrick and what does it fix?

dave452 commented 1 year ago

a.write_lammps()