openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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May JJPS updates #49

Closed godotalgorithm closed 2 years ago

godotalgorithm commented 2 years ago

Updates from Jimmy Stewart over the last few months. I'm now organizing the updates into per-file commits for increased clarity. Some missing change notes from the previous update:

big_swap.F90: Allow numbers after a quoted string to be handled correctly. geo_ref.F90: Allow a GEO_REF to refer to SELF even when the data-set used GEO_DAT. getgeo.F90: When converting to XYZ coordinates, delete all connectivity, including when dummy atoms are present.

Status

codecov-commenter commented 2 years ago

Codecov Report

Merging #49 (85231d7) into main (cf825cc) will decrease coverage by 0.01%. The diff coverage is 59.55%.

@@            Coverage Diff             @@
##             main      #49      +/-   ##
==========================================
- Coverage   68.23%   68.22%   -0.02%     
==========================================
  Files         330      330              
  Lines       71589    71688      +99     
==========================================
+ Hits        48852    48908      +56     
- Misses      22737    22780      +43     
Impacted Files Coverage Δ
src/chemistry/PDB3.F90 0.00% <0.00%> (ø)
src/chemistry/add_hydrogen_atoms.F90 61.17% <ø> (-0.03%) :arrow_down:
src/chemistry/geochk_bits_1.F90 76.34% <ø> (-0.04%) :arrow_down:
src/moldat.F90 65.55% <25.00%> (+0.22%) :arrow_up:
src/chemistry/geochk_bits_2.F90 56.28% <46.42%> (-0.34%) :arrow_down:
src/input/gettxt.F90 54.61% <60.00%> (+0.02%) :arrow_up:
src/reactions/drcout.F90 91.22% <80.00%> (-0.88%) :arrow_down:
src/run_mopac.F90 78.00% <86.66%> (+0.10%) :arrow_up:
src/chemistry/geochk.F90 83.09% <90.90%> (-0.02%) :arrow_down:
src/output/pdbout.F90 88.46% <92.30%> (+0.08%) :arrow_up:
... and 5 more

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