openkim / kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
https://kliff.readthedocs.io
GNU Lesser General Public License v2.1
34 stars 20 forks source link

Kliff master v1 lightning #182

Closed ipcamit closed 1 month ago

ipcamit commented 1 month ago

Summary

Added base trainer and lightning trainer. Along with new tests to test the trainer module

Additional dependencies introduced (if any)

TODO (if any)

Add KIM Trainer next

Checklist

Before a pull request can be merged, the following items must be checked:

Note that the CI system will run all the above checks. But it will be much more efficient if you already fix most errors prior to submitting the PR.

mjwen commented 1 month ago

@ipcamit Nothing major, but a few clarifying questions and minor tweaks.

ipcamit commented 1 month ago

Addressed most comments. Need some more time and meeting with Josh for Loss trajectory concretization. Will address the descriptor dataloader issues with torch trainer which uses the descriptor module, so it will be easier to see the design choices.