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Ran 15 Sep 2023 03:40PM UTC

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Committed 15 Sep 2023 03:33PM UTC coverage: 98.112% (+0.002%) from 98.11%

Job # 6200008119.1

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push

github

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web-flow

Commit Message

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

Run Details

1715 of 1748 relevant lines covered (98.11%)

0.98 hits per line

exalearn / ExaMol / 6200008119 / 1
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main: 98%

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exalearn / ExaMol / 6200008119 / 1 98% main: 98%

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Markdown

Textile

RDoc

HTML

Rst

Source Files on job 6200008119.1

exalearn / ExaMol / 6200008119 / 1
98%
main: 98%

README BADGES
x