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@BowenD-UCB BowenD-UCB released this 24 Jun 04:49
· 227 commits to main since this release
v0.1.04
73d3219

This release mainly cleans up the code (e.g. Graph creation) and adds docstrings. It also introduces a function to parse VASP outputs for training CHGNet.

Minor bug fixes:

  1. CHGNet detault initialization now matches pretrained model
  2. energy_loss_ratio now functions correctly
  3. GraphData now functions correctly

What's Changed

  • More ruff by @janosh in #31
  • Fix arg-type annotations missing None by @janosh in #33
  • Use PyPI trusted publishing in CI release job by @janosh in #36
  • Drop jupyter-dash and update CTK relax viewer by @janosh in #37

Full Changelog: v0.1.03...v0.1.04

Contributors

janosh
Assets 2
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