fix: writing abacus stru.#478
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #478 +/- ##
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Coverage 82.69% 82.70%
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Files 70 70
Lines 6393 6394 +1
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+ Hits 5287 5288 +1
Misses 1106 1106
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pxlxingliang
approved these changes
May 28, 2023
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When using system.to() and convert data to write ABACUS
STRUfile, funcmake_unlabeled_struwon't useatom_typesin data and miswriting the atom order.For example when using data from gaussian/log and other file using ungrouped atom coordinations,as the
atom_types=[0,1,1,1,2,1]the func will write wrong coordinations and regard the atom asatom_types=[0,1,1,1,1,2]which cause serious problem.