openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Custom version of MOPAC with circa-2007 AUX file #118

Closed godotalgorithm closed 1 year ago

godotalgorithm commented 1 year ago

This is a custom version meant to temporarily repair compatibility with Mercury. I'm only opening a PR to trigger the CI and produce an installer, this is not actually meant to be merged into the main branch.

Status

codecov-commenter commented 1 year ago

Codecov Report

Merging #118 (7135931) into main (62a570d) will decrease coverage by 2.14%. The diff coverage is 71.58%.

@@            Coverage Diff             @@
##             main     #118      +/-   ##
==========================================
- Coverage   68.27%   66.12%   -2.15%     
==========================================
  Files         330      331       +1     
  Lines       71694    74007    +2313     
==========================================
- Hits        48946    48938       -8     
- Misses      22748    25069    +2321     
Impacted Files Coverage Δ
src/models/parameters_for_PM6_ORG_C.F90 0.00% <ø> (ø)
src/mopend.F90 77.41% <ø> (+0.85%) :arrow_up:
src/output/to_screen.F90 24.31% <ø> (-12.47%) :arrow_down:
src/run_param.F90 0.00% <0.00%> (ø)
src/models/switch.F90 60.48% <3.57%> (-3.41%) :arrow_down:
src/integrals/ccrep.F90 48.63% <11.62%> (-16.80%) :arrow_down:
src/chemistry/add_hydrogen_atoms.F90 61.01% <25.00%> (-0.17%) :arrow_down:
src/corrections/post_scf_corrections.F90 76.92% <25.00%> (-4.33%) :arrow_down:
src/chemistry/geochk_bits_2.F90 56.14% <35.29%> (-0.14%) :arrow_down:
src/models/refer.F90 59.01% <42.85%> (-5.80%) :arrow_down:
... and 24 more

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