libAtoms / workflow

python workflow toolkit
GNU General Public License v2.0
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Update MACE fit to work with expyre jobs #270

Closed bernstei closed 11 months ago

bernstei commented 11 months ago

Convert configs into a list before passing them through expyre back to fit, so they are actually sent to remote job.

Add test of mace fit in a remote job. Required some massaging of env vars to allow pytorch-cpu to be loaded in remote job.

closes #269