v0.3.4
What's Changed
🛠 Enhancements
- Better backward compatibility with
aseversions - Better backward compatibility with
pymatgenversions - Allowing
loss_ratio=0forTrainer
🐛 Bug Fixes
- Add
pip install git+https://gitlab.com/ase/aseuser advice onFrechetCellFilterImportErrorand allowase_filterto bestrby @janosh in #104 - Fix
solve_charge_by_mag()using wrong key instructure.site_properties.get('final_magmom')by @janosh in #114
🧹 House-Keeping
🏥 Package Health
🤷♂️ Other Changes
- Add keyword
use_devicetoCHGNet.load()by @tsihyoung in #105 - Update dynamics.py by @zhongpc in #109
cuda_devices_sorted_by_free_mem()return [] ifnot torch.cuda.is_available()by @janosh in #115
New Contributors
Full Changelog: v0.3.3...v0.3.4