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Allow for custom _atom_site_ fields in CifWriter #3548

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Andrew-S-Rosen opened this issue Jan 12, 2024 · 0 comments · Fixed by #3550
Closed

Allow for custom _atom_site_ fields in CifWriter #3548

Andrew-S-Rosen opened this issue Jan 12, 2024 · 0 comments · Fixed by #3550
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enhancement A new feature or improvement to an existing one

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Andrew-S-Rosen commented Jan 12, 2024 •
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Feature Requested

Right now, there is not too much flexibility with the CifWriter when it comes to what fields can be written out to the resulting CIF. It does have a keyword argument for writing out magnetic moments, but that's really it. It would be ideal to support a more generic option where the user can write out custom _atom_site_<NAME> fields based on the Structure object's site properties.

Proposed Solution

The solution is I will do it myself imminently and open a PR.

Relevant Information
@Andrew-S-Rosen Andrew-S-Rosen added the enhancement A new feature or improvement to an existing one label Jan 12, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title Allow for custom _atom_site_label fields in CifWriter Allow for custom _atom_site_ fields in CifWriter Jan 12, 2024
This was referenced Jan 13, 2024
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@Andrew-S-Rosen