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openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Updates from JJP Stewart #119

Closed godotalgorithm closed 2 years ago

godotalgorithm commented 2 years ago

Updates from Jimmy over the last few months, including a stub for PM6-ORG, which is a new model with a focus on organic molecules that will be released in about a month or so.

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codecov-commenter commented 2 years ago

Codecov Report

Merging #119 (29a2c5b) into main (62a570d) will decrease coverage by 1.80%. The diff coverage is 71.65%.

@@            Coverage Diff             @@
##             main     #119      +/-   ##
==========================================
- Coverage   68.27%   66.46%   -1.81%     
==========================================
  Files         330      331       +1     
  Lines       71694    73723    +2029     
==========================================
+ Hits        48946    49001      +55     
- Misses      22748    24722    +1974
Impacted Files Coverage Δ
src/models/parameters_for_PM6_ORG_C.F90 0.00% <ø> (ø)
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:
src/input/wrtkey.F90 64.11% <55.00%> (-0.02%) :arrow_down:
src/run_mopac.F90 77.74% <57.14%> (-0.31%) :arrow_down:
... and 21 more

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godotalgorithm commented 2 years ago

I made an unsuccessful attempt at setting environment variables at compile time in CMake for PGI compilers. Unfortunately, CMake -E env only sets an environment variable for a single command rather than for all subsequent commands. I tested out some alternatives, but there doesn't seem to be a nice way to do this that doesn't involve detecting the shell and using shell-specific commands, and this is too specific and rare an issue to warrant further effort.