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fix: fix Structure loading with close-duplicate atom #183

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fix: fix Structure loading with close-duplicate atom #183

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23 changes: 23 additions & 0 deletions news/fix-close-duplicate-atom.rst
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
**Added:**

* <news item>

**Changed:**

* <news item>

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* Fix Structure instance not loading property with close-duplicated atom

**Security:**

* <news item>
2 changes: 1 addition & 1 deletion src/diffpy/structure/parsers/p_cif.py
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Expand Up @@ -623,7 +623,7 @@ def _parse_space_group_symop_operation_xyz(self, block):
or block.get("_symmetry_space_group_name_H-M", "")
)
self.cif_sgname = sg_nameHall or sg_nameHM or None
sgid = block.get("_space_group_IT_number", "") or block.get("_symmetry_Int_Tables_number", "") or sg_nameHM
sgid = sg_nameHM or block.get("_space_group_IT_number", "") or block.get("_symmetry_Int_Tables_number", "")
self.spacegroup = None
# try to reuse existing space group from symmetry operations
if symop_list:
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