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Loading CIF might not require symprec #225

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kbarros opened this issue Jan 18, 2024 · 1 comment
Open

Loading CIF might not require symprec #225

kbarros opened this issue Jan 18, 2024 · 1 comment
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enhancement New feature or request

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kbarros commented Jan 18, 2024

If the CIF file already has spacegroup info, then in principle we could use the spg_standardize_cell feature of spglib build a "standardized" crystal which will correct for small errors in the atom positions. If we do this, then we wouldn't need the user to provide a symprec parameter.

@kbarros kbarros added the enhancement New feature or request label Dec 6, 2024
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kbarros commented Dec 11, 2024

This may have become easier now that we require the symops of a CIF to conform to an ITA standard, and now that we have Wyckoff position tables in Sunny.

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