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GPFA now can include energies #282

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merged 2 commits into from
Apr 1, 2021
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stevetorr
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@stevetorr stevetorr commented Mar 25, 2021

Adapted from the Pymatgen PR template.

Summary

TrajectoryTrainer now has an include_energies argument which adds in structures labeled by energy during the active learning and passive learning training loops whenever frames are added.

  • Code is in the standard Python style.
    Run Black on your local machine.
  • Docstrings have been added in the Sphinx docstring format.
  • Type annotations are highly encouraged.
  • Tests have been added for any new functionality or bug fixes.
  • All existing tests pass.

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.

@stevetorr
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Closes #281

@jonpvandermause jonpvandermause merged commit da45371 into master Apr 1, 2021
@YuuuXie YuuuXie deleted the steven/feature/energy_gpfa branch February 22, 2022 16:24
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