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@awvwgk awvwgk commented Jan 7, 2024

  • add exceptions specific to tblite
  • allow overriding callback for logger
  • add __getitem__ and __setitem__ to results
  • add query for atom and orbital number to results

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codecov bot commented Jan 7, 2024

Codecov Report

Attention: 11 lines in your changes are missing coverage. Please review.

Comparison is base (c11fa8a) 71.51% compared to head (b94ad49) 71.53%.

Files Patch % Lines
python/tblite/interface.py 55.55% 8 Missing ⚠️
python/tblite/library.py 90.90% 3 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #149      +/-   ##
==========================================
+ Coverage   71.51%   71.53%   +0.02%     
==========================================
  Files         134      135       +1     
  Lines       16759    16774      +15     
  Branches     5121     5121              
==========================================
+ Hits        11985    12000      +15     
  Misses       2484     2484              
  Partials     2290     2290              

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@awvwgk awvwgk force-pushed the exceptions branch 4 times, most recently from be4b270 to 8a13466 Compare January 7, 2024 18:34
@awvwgk awvwgk merged commit 3d8b6d3 into tblite:main Jan 7, 2024
@awvwgk awvwgk deleted the exceptions branch January 7, 2024 22:11
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