openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
122 stars 32 forks source link

October updates from Jimmy Stewart & pre-patch cleanup #134

Closed godotalgorithm closed 1 year ago

godotalgorithm commented 1 year ago

Added a few bug fixes and minor feature enhancements (PRTXYZ behavior changes) from Jimmy and some pre-patch housekeeping. I was unable to reproduce two bugs reported recently, and the new policy will be to add open, un-reproducible bugs in MOPAC as "erratic" tests in the hopes that these tests fail somewhere and provide more information for fixing the underlying bugs (if any). A simple, non-QTIFW installer has been requested for Linux because of QTIFW portability problems, and a first version of that is included as well.

Status

codecov-commenter commented 1 year ago

Codecov Report

Merging #134 (50f6d5e) into main (f0404b1) will increase coverage by 0.21%. The diff coverage is 53.57%.

@@            Coverage Diff             @@
##             main     #134      +/-   ##
==========================================
+ Coverage   66.46%   66.67%   +0.21%     
==========================================
  Files         331      331              
  Lines       73723    73756      +33     
==========================================
+ Hits        49001    49179     +178     
+ Misses      24722    24577     -145     
Impacted Files Coverage Δ
src/run_mopac.F90 77.74% <ø> (ø)
src/reactions/grid.F90 77.64% <12.50%> (-2.12%) :arrow_down:
src/reactions/pathk.F90 23.15% <14.28%> (-0.13%) :arrow_down:
src/corrections/gdisp.F90 97.19% <100.00%> (+0.13%) :arrow_up:
src/input/wrtkey.F90 64.26% <100.00%> (+0.15%) :arrow_up:
src/reactions/big_swap.F90 85.25% <100.00%> (ø)
src/PARAM/parkey.F90 0.00% <0.00%> (ø)
src/SCF/iter.F90 89.03% <0.00%> (+0.16%) :arrow_up:
src/input/readmo.F90 55.01% <0.00%> (+0.44%) :arrow_up:
... and 6 more

Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here.

godotalgorithm commented 1 year ago

This got a little ugly with strange CPack behavior and added complications in adding files to the tarball that shouldn't appear in a local installation.