fix perturb bug that displaced all atoms equally#4367
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shyuep merged 1 commit intomaterialsproject:masterfrom Apr 19, 2025
Merged
fix perturb bug that displaced all atoms equally#4367shyuep merged 1 commit intomaterialsproject:masterfrom
shyuep merged 1 commit intomaterialsproject:masterfrom
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Thanks for fixing this. |
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Summary
Major changes:
seed: int = 0parameter toStructure.perturb()method #4270 added a random seed parameter to Structure.perturb() but ended up setting the same random vector for all atoms. This should probably be fixed by pulling the seed-setting line out of the get_rand_vec() function.Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)