The interplay between perform_endstate_correction and return_endstate_correction

wiederm / endstate_correction

Endstate corrections from MM to QML potential

https://wiederm.github.io/endstate_correction/

MIT License

10 stars 1 forks source link

The interplay between perform_endstate_correction and return_endstate_correction #89

Closed xiki-tempula closed 12 months ago

xiki-tempula commented 12 months ago

Hi, I used to do

r = perform_endstate_correction(fep_protocol)
mean, err = return_endstate_correction(r, direction='forw')

However, I cannot do this anymore as perform_endstate_correction returns AllResults, while return_endstate_correction expects FEPResults or NEQResults.

I wonder if I could have some help on this, please? Thank you.

wiederm commented 12 months ago

Hi @xiki-tempula ,

The signature of the function has changed. Can you please try: mean, err = return_endstate_correction(r.neq_results, direction='forw')

xiki-tempula commented 12 months ago

@wiederm Great. Thanks.