Chgnet

What's Changed

🛠 Enhancements

* Add `assign_magmoms=True` keyword to `StructOptimizer.relax()` by janosh in https://github.com/CederGroupHub/chgnet/pull/124

🚀 Performance

* Use MPS backend if available and `use_device=None`, add `CHGNET_DEVICE` env var by janosh in https://github.com/CederGroupHub/chgnet/pull/131

🏥 Package Health

* Add Python 3.12 to officially supported versions and test in CI by janosh in https://github.com/CederGroupHub/chgnet/pull/139

🤷‍♂️ Other Changes

* Use new `uv` package manager to install deps in CI by janosh in https://github.com/CederGroupHub/chgnet/pull/133

**Full Changelog**: https://github.com/CederGroupHub/chgnet/compare/v0.3.4...v0.3.5

<!-- Release notes generated using configuration in .github/release.yml at v0.3.4 -->

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 https://github.com/CederGroupHub/chgnet/pull/104
* Fix `solve_charge_by_mag()` using wrong key in `structure.site_properties.get('final_magmom')` by janosh in https://github.com/CederGroupHub/chgnet/pull/114
🧹 House-Keeping
* Drop `__all__` by janosh in https://github.com/CederGroupHub/chgnet/pull/106
🏥 Package Health
* Fix release CI by janosh in https://github.com/CederGroupHub/chgnet/pull/122
🤷‍♂️ Other Changes
* Add keyword `use_device` to `CHGNet.load()` by tsihyoung in https://github.com/CederGroupHub/chgnet/pull/105
* Update dynamics.py by zhongpc in https://github.com/CederGroupHub/chgnet/pull/109
* `cuda_devices_sorted_by_free_mem()` return [] if `not torch.cuda.is_available()` by janosh in https://github.com/CederGroupHub/chgnet/pull/115

New Contributors
* zhongpc made their first contribution in https://github.com/CederGroupHub/chgnet/pull/109

**Full Changelog**: https://github.com/CederGroupHub/chgnet/compare/v0.3.3...v0.3.4

<!-- Release notes generated using configuration in .github/release.yml at v0.3.3 -->

What's Changed
🐛 Bug Fixes
* Replace ase `ExpCellFilter` with `FrechetCellFilter` in `StructOptimizer` by janosh in https://github.com/CederGroupHub/chgnet/pull/101

If you encounter `ase.filters` import issue, please install the newest ase from their source before the next ase release:
`pip install git+https://gitlab.com/ase/ase`

🛠 Enhancements
* Add `ase_filter` keyword to `StructOptimizer.relax()` by janosh in https://github.com/CederGroupHub/chgnet/pull/102


**Full Changelog**: https://github.com/CederGroupHub/chgnet/compare/v0.3.2...v0.3.3

Changes
* Link to [Video tutorial](https://www.youtube.com/watch?v=Lm148F_1Dn4&feature=youtu.be) BowenD-UCB
* Allow setting MD start temperature BowenD-UCB
* Fixed bug triggerred by dtype janosh in https://github.com/CederGroupHub/chgnet/pull/95

**Full Changelog**: https://github.com/CederGroupHub/chgnet/compare/V0.3.1...v0.3.2

Hot fix release for v0.3.0 which is deprecated due to missing pretrained checkpoints (fixed in https://github.com/CederGroupHub/chgnet/pull/86/commits/0f0278649ed1d9d07ccfcef2aa11caacda5848fe). See https://github.com/CederGroupHub/chgnet/pull/86 for details.

🛠 Enhancements
* Add `CHGNet.version` property by janosh in https://github.com/CederGroupHub/chgnet/pull/86


**Full Changelog**: https://github.com/CederGroupHub/chgnet/compare/V0.3.0...v0.3.1

We release the most recent pretrained model: CHGNet 0.3.0 :tada: ([see details](https://github.com/CederGroupHub/chgnet/tree/main/chgnet/pretrained/0.3.0))
`CHGNet.load()` now defaults to '0.3.0' version.

Major changes:

1. Increased AtomGraph cutoff to 6A 55
2. Resolved discontinuity issue when no BondGraph presents 79
3. Added some normalization layers
4. Slight improvements on energy, force, stress accuracies

**Full Changelog**: https://github.com/CederGroupHub/chgnet/compare/v0.2.2...v0.3.0