exalearn / ExaMol / 6200008119

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Screen conformers by whether optimized (#98)

* Screen conformers by whether optimized

Some molecules have poorly-converged results for
vertical redox energies, which can make it appear
the neutral geometry is lower in energy than
the relaxed geometry for some molecules.

This commit adds a fix that ensures
we ignore the neutral geometry
when computing adiabatic redox potentials.

Fixes #95 (again)

* Fix test for redox in vacuum

We throw a different exception now

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1715 of 1748 relevant lines covered (98.11%)

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