[Bug]: batch_relaxer.relax freezes

[samdong2101]

Contact Details

sam.dong@ufl.edu

Bug Description

batch_relaxer.relax freezes at random, even for small batches with loose convergence criteria

MatterSim Version

v1.0.0

Python Version

3.12

Reproduction Steps

1. Install Mattersim
2. Run example
3. relaxed = self.batch_relaxer_bfgs.relax(unrelaxed_atoms)

This seems to happen at random so you may have to run this many times

Expected Behavior

The relaxation completes, moves on to the next batch

Actual Behavior

The calculation hangs, the progress bar stays at 0/batch_size
0%| | 0/8 [00:00<?, ?it/s]^[[A

Error Logs

None

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