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One additional suggestion: The code seems to not really be formatted according to the pre-commit hook available in the repo. I would suggestion doing the following: uv run pre-commit install
ruff format . |
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Forces criteria:
The default forces criteria was set at
0.1 eV/Awhich is way too loose in my opinion and makes relaxation less useful. Changed it to0.02 eV/Awhile keeping the same total number of steps.Multiprocessing with
fork(default in Linux systems) does not work for spawning multiple CUDA contexts, switched it tospawnby defaultDetects GPU for computing MLIPs so that it's significantly faster when it is available.