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v0.10.4

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@YutackPark YutackPark released this 30 Jan 15:14
· 148 commits to main since this release
865e5ca

Important: last version that allows e3nn < 0.5.0

[0.10.4]

Added

  • feats: D3 calculator

Fixed

  • bug: info dict sharing (therefore energy stress) when structure_list used
  • torch >= 2.5.0 works
  • numpy >= 2.0 works (need more testing)

Changed

  • sevennet_calculator.py => calculator
  • fine tunine preset to use original loss function (Huber) and loss weights

What's Changed

Full Changelog: v0.10.3...v0.10.4