New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

added flag to save json log file and improved trajectory preparation #21

Merged

degiacom merged 2 commits into master from prepare_fix

Jun 27, 2024

Collaborator

gwirn commented Jun 26, 2024

Moves the imaging (applying periodic boundary conditions) in front of saving the new topology. Furthermore, if imaging fails it tries a fallback solution by supplying an anchor molecule. Additionally it aligns all frames to the first frame of the trajectory.
Adds a flag to the Trainer class to be able to save the unformatted json strings to a log file.


          added flag to save json log file and improved trajectory preparation

cd6f347

gwirn requested a review from degiacom

June 26, 2024 09:16


          added ability to align on subset of atoms

28aff03

degiacom approved these changes

View reviewed changes

Member

degiacom left a comment

looks good to me!

degiacom merged commit 6754592 into master

3 checks passed

degiacom deleted the prepare_fix branch

June 27, 2024 14:07

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet