openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Fix AUX bug #155

Closed godotalgorithm closed 1 year ago

godotalgorithm commented 1 year ago

Fixes #154. There is a barrier to writing to the AUX file if the AUX keyword isn't found, and some code paths are trying to write to the AUX file at moments when the keyword list isn't parsed correctly. I've fixed the barrier for this particular bug, which should prevent this problem from occurring in most cases. Given how complex the I/O of MOPAC is, I can't guarantee that this bug won't pop up under some other conditions.

Status

codecov-commenter commented 1 year ago

Codecov Report

Merging #155 (3d01210) into main (1f6c1f3) will not change coverage. The diff coverage is 100.00%.

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@@           Coverage Diff           @@
##             main     #155   +/-   ##
=======================================
  Coverage   66.68%   66.68%           
=======================================
  Files         331      331           
  Lines       73720    73720           
=======================================
  Hits        49157    49157           
  Misses      24563    24563           
Impacted Files Coverage Δ
src/output/to_screen.F90 48.90% <100.00%> (ø)