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fix: writing abacus stru. #478

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merged 1 commit into from
May 29, 2023
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starinthesky72
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When using system.to() and convert data to write ABACUS STRU file, func make_unlabeled_stru won't use atom_types in 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 as atom_types=[0,1,1,1,1,2] which cause serious problem.

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codecov bot commented May 27, 2023

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (1b9daf4) 82.69% compared to head (3ddf5ed) 82.70%.

Additional details and impacted files
@@           Coverage Diff           @@
##            devel     #478   +/-   ##
=======================================
  Coverage   82.69%   82.70%           
=======================================
  Files          70       70           
  Lines        6393     6394    +1     
=======================================
+ Hits         5287     5288    +1     
  Misses       1106     1106           
Impacted Files Coverage Δ
dpdata/abacus/scf.py 93.27% <100.00%> (+0.02%) ⬆️

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@njzjz njzjz requested a review from pxlxingliang May 27, 2023 21:57
@wanghan-iapcm wanghan-iapcm merged commit ded4354 into deepmodeling:devel May 29, 2023
@starinthesky72 starinthesky72 deleted the devel branch May 30, 2023 14:32
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3 participants