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openkim / kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
https://kliff.readthedocs.io
GNU Lesser General Public License v2.1
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Colabfit enhancments by Eric #162

Closed ipcamit closed 6 months ago

ipcamit commented 6 months ago

This PR consists changes made by Eric to colabfit io. List of changes:

Edited functions:

  1. Dataset.from_colabfit
  2. Dataset.add_from_colabfit
  3. Dataset._read_from_coabfit
  4. Configuration.from_colabfit

Added functions:

  1. Configuration.to_ase_atoms: converts KLIFF configuration to ASE atoms configuration. Used for storing the KLIFF dataset back to Colabfit.

Other changes: using from chemical_symbols ase.data

mjwen commented 6 months ago

Are we planning to add tests for this class, so that we can avoid such bugs?

ipcamit commented 6 months ago

Yes. Next PR would be of tests for this and transforms modules. It was on hold has I had to fix the descriptor library first. Finished it this week, so KLIFF tests are next.