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Dev #246

Merged
merged 23 commits into from
Oct 8, 2023
Merged

Dev #246

merged 23 commits into from
Oct 8, 2023

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dave-doty
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@dave-doty dave-doty commented Oct 8, 2023

BREAKING CHANGE: Result.value is a float

If you write your own constraints, the field Result.value is now just an optional float, and it cannot be a str or a pint.Quantity. We have removed pint as a dependency and just manually track units such as kcal/mol as strings in the Result objects (with an optional field Result.unit). This speeds up gathering results after evaluating a constraint.

@dave-doty dave-doty merged commit bd65b5c into main Oct 8, 2023
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