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fixed the solvation GAV heuristic #1832

Merged
merged 3 commits into from
Dec 3, 2019
Merged

fixed the solvation GAV heuristic #1832

merged 3 commits into from
Dec 3, 2019

Commits on Dec 3, 2019

  1. fixed the solvation GAV heuristic 

    For solute data group additivity, instead of averaging over all
resonance structures in species.molecule list, only get the solute data
estimation for the first item in species.molecule list as it corresponds
to the most stable resonance structure found by gas-phase thermo
estimation.
This heutristic is chosen so the solvation GAV method is consistent with
the gas phase thermo GAV method.
    @yunsiechung
    yunsiechung committed Dec 3, 2019
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  2. simplified the existing solvation unit test 

    I simplified some lines in the existing solvation unit test
    @yunsiechung
    yunsiechung committed Dec 3, 2019
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  3. unit test for solute GAV with resonance structures 

    A unit test is added to check that the solute data are estimated
correctly using the GAV for the species with multiple resonance
structures. For the species with resonance structures, the
estimated solute data / solvation energy should match those estimated
for the first item in the species's molecule list.
    @yunsiechung
    yunsiechung committed Dec 3, 2019
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