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v0.3.4

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@janosh janosh released this 08 Feb 08:31
· 45 commits to main since this release
38bb60b

What's Changed

🛠 Enhancements

  • Better backward compatibility with ase versions
  • Better backward compatibility with pymatgen versions
  • Allowing loss_ratio=0 for Trainer

🐛 Bug Fixes

  • Add pip install git+https://gitlab.com/ase/ase user advice on FrechetCellFilter ImportError and allow ase_filter to be str by @janosh in #104
  • Fix solve_charge_by_mag() using wrong key in structure.site_properties.get('final_magmom') by @janosh in #114

🧹 House-Keeping

🏥 Package Health

🤷‍♂️ Other Changes

  • Add keyword use_device to CHGNet.load() by @tsihyoung in #105
  • Update dynamics.py by @zhongpc in #109
  • cuda_devices_sorted_by_free_mem() return [] if not torch.cuda.is_available() by @janosh in #115

New Contributors

Full Changelog: v0.3.3...v0.3.4