cbc-univie / transformato

Set up relative free energy calculations using a common scaffold
https://cbc-univie.github.io/transformato/
MIT License
22 stars 6 forks source link

save endstate results as pickle #95

Closed JohannesKarwou closed 2 years ago

JohannesKarwou commented 2 years ago

As discussed with @saratk1 today, it would be helpful to save the work values to search for errors if something goes wrong. So far I only managed to save it as a pickle file. But I think for now that would be sufficient.

codecov-commenter commented 2 years ago

Codecov Report

Merging #95 (4c2aa56) into master (1506d84) will not change coverage. The diff coverage is n/a.

Additional details and impacted files