Skip to content
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

NPT validation and MD checkpoints #208

Merged
merged 26 commits into from
Nov 29, 2023
Merged

NPT validation and MD checkpoints #208

merged 26 commits into from
Nov 29, 2023

Conversation

M-R-Schaefer
Copy link
Contributor

This PR adds checkpointing to jaxMD and reworks the handling of h5 files a bit. I have also validated that the NPT implementation works as intended and trajectories are written correctly

Minor changes:

  • adoption of the same logging machinery as during training
  • Tracking of the actual simulation time in the H5 file

This was referenced Nov 15, 2023
Closed
Closed
@M-R-Schaefer
Copy link
Contributor Author

M-R-Schaefer commented Nov 15, 2023 •
edited
Loading

TODO:

  • integration test for checkpoint loading
  • investigate when to write such as to fill chunk size

@M-R-Schaefer M-R-Schaefer changed the title [WIP] NPT validation and MD checkpoints NPT validation and MD checkpoints Nov 15, 2023
@M-R-Schaefer M-R-Schaefer added the enhancement New feature or request label Nov 15, 2023
@M-R-Schaefer M-R-Schaefer merged commit ff7e626 into dev Nov 29, 2023
5 checks passed
@M-R-Schaefer M-R-Schaefer deleted the npt_validation branch November 29, 2023 23:27
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@Tetracarbonylnickel Tetracarbonylnickel Awaiting requested review from Tetracarbonylnickel

Assignees
No one assigned
Labels
enhancement New feature or request
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
1 participant
@M-R-Schaefer