Important: last version that allows e3nn < 0.5.0
[0.10.4]
Added
- feats: D3 calculator
Fixed
- bug: info dict sharing (therefore energy stress) when structure_list used
- torch >= 2.5.0 works
- numpy >= 2.0 works (need more testing)
Changed
- sevennet_calculator.py => calculator
- fine tunine preset to use original loss function (Huber) and loss weights
What's Changed
- Update README.md by @hexagonrose in #149
- fix: bugfix info dict sharing of structure_list by @YutackPark in #157
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #156
- CUDA-accelerated ASE D3 calculator by @dambi3613 in #152
- maintenence: torch >= 2.5.0, numpy >= 2.0.0 by @YutackPark in #164
- docs: remove torch version cap by @YutackPark in #165
Full Changelog: v0.10.3...v0.10.4