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@awvwgk awvwgk commented Feb 8, 2024

This is generally inconsistent in all calculators, let's opt for multiplicity here which is least confusing and most well defined.

Closes #159

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codecov bot commented Feb 8, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (9bbe561) 71.90% compared to head (b967014) 71.90%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #160   +/-   ##
=======================================
  Coverage   71.90%   71.90%           
=======================================
  Files         143      143           
  Lines       17445    17451    +6     
  Branches     5373     5373           
=======================================
+ Hits        12543    12549    +6     
  Misses       2520     2520           
  Partials     2382     2382           

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@awvwgk awvwgk merged commit 9075e2e into tblite:main Feb 8, 2024
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Use clearer name for number of unpaired electrons in ASE calculator

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