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openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Fix GEO_REF constraint parsing & + extender bug #160

Closed godotalgorithm closed 1 year ago

godotalgorithm commented 1 year ago

Fixes #152. This fix was provided by Jimmy Stewart. When he recently adjusted the input parser for keywords with string arguments, he forgot to treat GEO_REF as a special case when harmonic constraints are present. The syntax of constraints is a string (the geometry file) concatenated with a float (the harmonic spring constant), which doesn't occur for any other keyword.

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #160 (3c37cd9) into main (842293e) will decrease coverage by 0.01%. The diff coverage is 90.47%.

@@            Coverage Diff             @@
##             main     #160      +/-   ##
==========================================
- Coverage   66.68%   66.68%   -0.01%     
==========================================
  Files         331      331              
  Lines       73720    73725       +5     
==========================================
+ Hits        49157    49160       +3     
- Misses      24563    24565       +2
Impacted Files Coverage Δ
src/input/gettxt.F90 62.53% <85.71%> (-0.04%) :arrow_down:
src/input/wrtkey.F90 64.29% <100.00%> (ø)
godotalgorithm commented 1 year ago

Some notes on this PR. I've recently activated an extra layer of CI integration for CodeCov, which is reporting failures because of changes that reduce code coverage. While I plan to be more attentive to code coverage during and after the old website migration, I'm going to be ignoring this matter for now.

Also, I noticed while preparing this PR that my testing framework has some gaps that I don't understand at the moment (output file differences that it isn't flagging), but I'll delay addressing this problem for a subsequent PR.