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v0.0.5

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@hsulab hsulab released this 17 Mar 22:06
· 472 commits to main since this release

What's Changed

πŸŽ‰ New Features

  • [928fbfc] Add an IntersectRegion.
  • [cc59a00] Add an InsertModifier. This is similar to the random_builder but with more flexibility.
  • [05c5951] GraphModifier can modify structures several times by the option size. Also, the graph-related code structure has been refactored.

πŸ₯³ Improvements

  • [5156f9f] PotentialManager can switch its calculator's backend and uncertainty estimation method.
  • [9541bf0] SingleWorker extracts all computation folders through one worker instance.
  • [aaf369e] Update ReannTrainer implementation.
  • [4afae71] Update MaceTrainer implementation.

🐞 Bug Fixes

  • [3ecff24] Transfer operation incorrectly aggregates mixed composition structures.

πŸ“„ Other Changes

  • [9541bf0] Decrease the archive compression level as the previous takes too much time.