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@bernstei bernstei commented Oct 28, 2025

Enable assigning of specific GPUs (within torch) to each autopara python subprocess with WFL_TORCH_DEVICE_IS_SUBPROCESS_ID

Also fix various other things, including

  • refactoring of post-calculator directory cleaning
  • convergence detection for PreconLBFGS and NEB that works with latest ASE

closes #278

@bernstei bernstei merged commit 189111a into main Nov 3, 2025
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autoparallelization for GPU job.

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