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@njzjz njzjz commented Nov 6, 2023

Fix #480.

#250 doesn't handle this situation.

@njzjz njzjz added bug Something isn't working vasp labels Nov 6, 2023
@njzjz njzjz linked an issue Nov 6, 2023 that may be closed by this pull request
@njzjz njzjz marked this pull request as draft November 6, 2023 22:25
@njzjz njzjz changed the title fix: remove duplicated unique in vasp/xml fix: fix duplicated atom names in vasp/xml Nov 6, 2023
@njzjz njzjz changed the title fix: fix duplicated atom names in vasp/xml fix duplicated atom names in vasp/xml Nov 6, 2023
njzjz added 2 commits November 6, 2023 17:33
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz marked this pull request as ready for review November 6, 2023 22:38
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codecov bot commented Nov 6, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (e52b699) 82.87% compared to head (be99556) 82.87%.

Additional details and impacted files
@@           Coverage Diff           @@
##            devel     #575   +/-   ##
=======================================
  Coverage   82.87%   82.87%           
=======================================
  Files          74       74           
  Lines        6606     6606           
=======================================
  Hits         5475     5475           
  Misses       1131     1131           
Files Coverage Δ
dpdata/vasp/xml.py 70.78% <100.00%> (ø)

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@njzjz njzjz changed the title fix duplicated atom names in vasp/xml fix duplicated elements in vasp/xml Nov 6, 2023
@wanghan-iapcm wanghan-iapcm merged commit e948661 into deepmodeling:devel Nov 7, 2023
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[BUG] _Problems reading vasp's output file vasprun.xml

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