v0.3.4
What's Changed
🛠 Enhancements
- Better backward compatibility with
ase
versions - Better backward compatibility with
pymatgen
versions - Allowing
loss_ratio=0
forTrainer
🐛 Bug Fixes
- Add
pip install git+https://gitlab.com/ase/ase
user advice onFrechetCellFilter
ImportError
and allowase_filter
to bestr
by @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_device
toCHGNet.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