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0.4.5

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@yury-lysogorskiy yury-lysogorskiy released this 05 Feb 13:25
· 90 commits to master since this release
0.4.5
0e19e83

Update to 0.4.5:

  • add df2extxyz, grace_predict and grace_preprocess
  • update gracemaker (including bugfix for finetuning)
  • implement distributed fit and grace_preprocess
  • add layer normalization to GRACE models
  • optimized padding strategy for TPCalculator
  • add pyproject.toml
  • add two OAM foundation models
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