Check isomorphism for conformers #84
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@@ Coverage Diff @@
## master #84 +/- ##
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- Coverage 41.1% 40.99% -0.12%
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Files 22 22
Lines 4885 4923 +38
Branches 1263 1274 +11
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+ Hits 2008 2018 +10
- Misses 2556 2576 +20
- Partials 321 329 +8
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also relocated TSGuesses to a different method, determine_most_likely_ts_conformer(), soon to be further expanded
Use G16 defaults, no matter which version of gaussian is actually running. Improved accuracy of integrals (orbital electron dendity), SCF points in the optimization, and the optimization grid.
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Rank conformers by energy, check that the most stable one is isomorphic to the 2D graph representation of the species, if available. If not isomorphic, search for other conformers and report the energy difference.
Also improved arguments in Gaussian jobs