search

leeping / forcebalance

Systematic force field optimization.
Other
146 stars 75 forks source link

fix: evaluator unit bug #277

Closed wenyan4work closed 1 year ago

wenyan4work commented 1 year ago

the unit system of openff-evaluator 0.3.9 has been changed to openff-units based on pint. So this simple fix is necessary. Tested to work on openff-evaluator 0.4.1 / tutorial04

this PR fixes https://github.com/leeping/forcebalance/issues/276

wenyan4work commented 1 year ago

I didn't have time to dive deep into this bug so I didn't try study022. I tried the tutorial04 in openff-evaluator and that scripts runs without raising error but the result is not fully correct.

according to

I'm not sure at the moment. I'm pretty sure that changes are only needed there, not here.

Originally posted by @mattwthompson in https://github.com/openforcefield/openff-evaluator/issues/482#issuecomment-1346973790

There are probably many more fixes necessary to make forcebalance work properly with evaluator 0.4.1 and openff-toolkit 0.11.*

leeping commented 1 year ago

Thank you! I'll merge this now, so that we have it for ForceBalance v1.9.5.