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openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Fix control-flow bug in LOCATE-TS #62

Closed godotalgorithm closed 2 years ago

godotalgorithm commented 2 years ago

This fixes the bug in #60, although the example still has numerical convergence problems because it doesn't have a proper saddle point. This correction was promptly identified by Jimmy Stewart.

Status

codecov-commenter commented 2 years ago

Codecov Report

Merging #62 (851f8f1) into main (6f91047) will increase coverage by 0.00%. The diff coverage is 100.00%.

@@           Coverage Diff           @@
##             main      #62   +/-   ##
=======================================
  Coverage   68.24%   68.24%           
=======================================
  Files         330      330           
  Lines       71703    71703           
=======================================
+ Hits        48931    48932    +1     
+ Misses      22772    22771    -1
Impacted Files Coverage Δ
src/reactions/big_swap.F90 85.25% <100.00%> (+0.10%) :arrow_up:

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