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Add flag write_site_properties = False
in CifWriter
for writing Structure.site_properties
as _atom_site_{prop}
#3550
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@janosh: This is ready for review! Edited because I solved the issue. |
janosh
approved these changes
Jan 14, 2024
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Thanks @Andrew-S-Rosen, nice addition! 👍
janosh
changed the title
Allow for writing of
Add flag Jan 14, 2024
Structure.site_properties
as _atom_site_
flags in CifWriter
write_site_properties = False
in CifWriter
for writing Structure.site_properties
as _atom_site_{prop}
janosh
added
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
cif
Crystallographic information file
labels
Jan 26, 2024
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Labels
cif
Crystallographic information file
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
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Summary
Closes #3548 by adding a
write_site_properties: bool = False
keyword argument toCifWriter
. Existing behavior is unchanged, but ifwrite_site_properties = True
, then theStructure
object's site properties will be written out to the CIF file as atom site entries.In principle, it would be nice to add a parser of custom site properties in
CifParser
, but I'll leave that to a separate PR.Checklist
ruff
.mypy
.duecredit
@due.dcite
decorators to reference relevant papers by DOI (example)Tip: Install
pre-commit
hooks to auto-check types and linting before every commit: