openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Merge June updates from JJPS #164

Closed godotalgorithm closed 1 year ago

godotalgorithm commented 1 year ago

This is a bunch of minor changes and bug fixes from Jimmy. The most important changes are an update to the PM6-ORG parameters that should reflect the final version, and updates to PARAM that should be consistent with the version of PARAM that was used to develop PM6-ORG.

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #164 (f5e4dd2) into main (bcdfd89) will decrease coverage by 0.05%. The diff coverage is 17.91%.

@@            Coverage Diff             @@
##             main     #164      +/-   ##
==========================================
- Coverage   66.68%   66.63%   -0.05%     
==========================================
  Files         331      331              
  Lines       73725    73848     +123     
==========================================
+ Hits        49160    49209      +49     
- Misses      24565    24639      +74     
Impacted Files Coverage Δ
src/PARAM/datinp.F90 0.00% <ø> (ø)
src/PARAM/direct.F90 0.00% <0.00%> (ø)
src/PARAM/finish.F90 0.00% <0.00%> (ø)
src/PARAM/getmol.F90 0.00% <ø> (ø)
src/PARAM/getpar.F90 0.00% <0.00%> (ø)
src/PARAM/parfg.F90 0.00% <0.00%> (ø)
src/PARAM/parkey.F90 0.00% <0.00%> (ø)
src/PARAM/partab.F90 0.00% <0.00%> (ø)
src/PARAM/pparsav.F90 0.00% <0.00%> (ø)
src/PARAM/rapid1.F90 0.00% <0.00%> (ø)
... and 12 more