OpenFreeEnergy / OpenFreeEnergy/openfe
Should standard state correction be 0 or None when there's no correction?
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@jthorton is already working on this.
Since Mar 17, 2026.
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- Python
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Description
Prior to v1.9, we didn't include standard_state_correction in the results dictionary when there were no restraints being applied (e.g. when we were doing a solvent or vacuum leg). However, in v1.9 I naively changed this to always have the key in the results dictionary and having 0 kcal/mol as the correction when no correction is needed.
Disregarding the unintended API break, there is a question on whether or not we should revert this change or at least set the standard correction to None when it's not needed.
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