openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Bug fixes (AUX/GEO_DAT & FORCE size limiter) #103

Closed godotalgorithm closed 2 years ago

godotalgorithm commented 2 years ago

This PR fixes the problems reported in #97 and a bug in the interaction between AUX and GEO_DAT that was reported by email.

Status

codecov-commenter commented 2 years ago

Codecov Report

Merging #103 (f87437e) into main (d74070b) will increase coverage by 0.00%. The diff coverage is 50.00%.

@@           Coverage Diff           @@
##             main     #103   +/-   ##
=======================================
  Coverage   68.26%   68.27%           
=======================================
  Files         330      330           
  Lines       71698    71694    -4     
=======================================
- Hits        48947    48946    -1     
+ Misses      22751    22748    -3     
Impacted Files Coverage Δ
src/forces/force.F90 80.58% <ø> (+0.67%) :arrow_up:
src/output/to_screen.F90 36.77% <0.00%> (-0.04%) :arrow_down:
src/input/wrtkey.F90 64.13% <100.00%> (ø)
src/run_mopac.F90 78.04% <100.00%> (ø)

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