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Precision specification when writing to extxyz #22

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ElliottKasoar opened this issue Jan 22, 2025 · 0 comments
Open

Precision specification when writing to extxyz #22

ElliottKasoar opened this issue Jan 22, 2025 · 0 comments

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@ElliottKasoar
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We have an issue with inconsistent hashes of ase.Atoms positions before and after writing to extxyz, which I believe is caused by truncating high precision floats.

Can the specification define what precision can be expected and how this can be enforced?
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@ElliottKasoar