OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
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Implement settings thermodynamic equality #329

Open IAlibay opened 1 week ago

IAlibay commented 1 week ago

It would be great to have a way to check if two sets of settings are "equal", i.e. that they would lead to the same reduced potential.

One approach here would be to somehow "tag" settings on if strict equality is necessary, that way we can just loop over these when doing an equality check.