search

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

Updated functionality to load from ColabFit #119

Closed EFuem closed 1 year ago

EFuem commented 1 year ago

Fixed how properties are handled within the new data standard of ColabFit. Tested and works for energy, forces, and stress.

mjwen commented 1 year ago

@ipcamit can you please review this? For some reason that I don't know, I cannot request you to be a reviewer using the GH interface.

ipcamit commented 1 year ago

Ok. Let me check once

ipcamit commented 1 year ago

@mjwen This looks fine. Please merge it.

mjwen commented 1 year ago

@EFuem @ipcamit Thanks both! The tests are not passing because of a kim-api issue in the CI. I've fixed it in the main branch, but not in the ml branch. I will merge this and ensure all tests pass when we merge all the new ml stuff to master.