From dc1b007a5e3011942975b7596a8831c0b9263a54 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Sun, 8 Mar 2026 17:54:04 -0400 Subject: [PATCH] fix: fix Structure loading with close-duplicate atom --- news/fix-close-duplicate-atom.rst | 23 +++++++++++++++++++++++ src/diffpy/structure/parsers/p_cif.py | 2 +- 2 files changed, 24 insertions(+), 1 deletion(-) create mode 100644 news/fix-close-duplicate-atom.rst diff --git a/news/fix-close-duplicate-atom.rst b/news/fix-close-duplicate-atom.rst new file mode 100644 index 0000000..f0b0190 --- /dev/null +++ b/news/fix-close-duplicate-atom.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Fix Structure instance not loading property with close-duplicated atom + +**Security:** + +* diff --git a/src/diffpy/structure/parsers/p_cif.py b/src/diffpy/structure/parsers/p_cif.py index 1dc39d7..56ad966 100644 --- a/src/diffpy/structure/parsers/p_cif.py +++ b/src/diffpy/structure/parsers/p_cif.py @@ -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: