v0.3.6

What's Changed

🛠 Enhancements

• Fixing VASP parsing with no MAGMOM by @BowenD-UCB in #148

🚀 Performance

• Allowing avoiding sorting cuda memory, enhancing compatibility working on HPC by @BowenD-UCB in dd0dd07

Full Changelog: v0.3.5...v0.3.6

v0.3.5

What's Changed

🛠 Enhancements

• Add assign_magmoms=True keyword to StructOptimizer.relax() by @janosh in #124

🚀 Performance

• Use MPS backend if available and use_device=None, add CHGNET_DEVICE env var by @janosh in #131

🏥 Package Health

• Add Python 3.12 to officially supported versions and test in CI by @janosh in #139

🤷‍♂️ Other Changes

• Use new uv package manager to install deps in CI by @janosh in #133

Full Changelog: v0.3.4...v0.3.5

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 #104
• Fix solve_charge_by_mag() using wrong key in structure.site_properties.get('final_magmom') by @janosh in #114

🧹 House-Keeping

• Drop __all__ by @janosh in #106

🏥 Package Health

• Fix release CI by @janosh in #122

🤷‍♂️ 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

• @zhongpc made their first contribution in #109

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

v0.3.3

What's Changed

🐛 Bug Fixes

• Replace ase ExpCellFilter with FrechetCellFilter in StructOptimizer by @janosh in #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 #102

Full Changelog: v0.3.2...v0.3.3

v0.3.2

Changes

• Link to Video tutorial @BowenD-UCB
• Allow setting MD start temperature @BowenD-UCB
• Fixed bug triggerred by dtype @janosh in #95

Full Changelog: V0.3.1...v0.3.2

v0.3.1

Hot fix release for v0.3.0 which is deprecated due to missing pretrained checkpoints (fixed in 0f02786). See #86 for details.

🛠 Enhancements

• Add CHGNet.version property by @janosh in #86

Full Changelog: V0.3.0...v0.3.1

v0.3.0

0.3.0 version: Improved pretrained weights released

We release the most recent pretrained model: CHGNet 0.3.0 🎉 (see details)
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: v0.2.2...v0.3.0

v0.2.2

Important Notes

v0.2.2 has a breaking change in model initialization from scratch i.e. chgnet = CHGNet(), to address #79.
The developer team is running another round of pretraining and the updated weights will be released in the next release.

For now, chgnet = CHGNet.load() loads same pretrained model as previous releases.
If user wants to load their own fine-tuned weights trained from previous releases, please do
chgnet = CHGNet.from_file("your_weights_path", mlp_out_bias=True)

What's Changed

• Run cibuildwheel on Apple silicon to publish pre-compiled macOS ARM binaries by @janosh in #78
• always report cov by @lbluque in #77
• 1.Dropped torch.det for MPS compatibility 2.better testing for rotation/supercell invariance by @BowenD-UCB in 4cee9e6
• Added function to output site energies by @BowenD-UCB in 77845dc
• Added examples for parsing DFT by @BowenD-UCB in 2ebc57f
• Fixed bug in #79, while not breaking loading pretrained weights by @BowenD-UCB in 1a558ea
• CHGNet now supports Apple MPS:tada:, pytorch-MPS has been tested with torch-2.0.1 by @BowenD-UCB in 516c422
• added num_isolated_atoms property by @BowenD-UCB in 20ebc58
• allow specifying decay fraction in CosineAnnealing LR scheduler by @BowenD-UCB in dbb0305
• Moved all torch.int64 to torch.int32 for MPS support by @BowenD-UCB in 828478a
• added notes to avoid Colab bug by @BowenD-UCB in a760ec8
• added installation from source by @BowenD-UCB in 030d897
• removed print message by @BowenD-UCB in 38a5cc4
• minor fix by @BowenD-UCB in 465f833
• fixed test by @BowenD-UCB in d5ba24b
• loosen numerical tolerance by @BowenD-UCB in b59d301
• added gMLP_norm option if gMLP is used at read_out by @BowenD-UCB in 195d48c

Full Changelog: v0.2.1...v0.2.2

v0.2.1

More Supports for MD: LAMMPS and ASE-MD ⚡

Main updates in this release:

1. Implemented support for Nose-Hoover thermostat with ASE MD, choice of thermostat is now an option. @BowenD-UCB @tsihyoung
2. MD and structure optimization now defaults to CUDA with most available memory. Device selection is mostly automatic now. @BowenD-UCB
3. MD now has option to generate hidden space features, allowing opportunity for post analysis. @AegisIK @BowenD-UCB
4. LAMMPS interface has been implemented, more tests to go. #57 @advancesoftcorp
5. NVE MD is implemented with ASE-MD. @BowenD-UCB
6. Isolated atom now defaults to warning in MD and relaxer (previously raised an error). Makes MD more stable @BowenD-UCB
7. VASP parser now checks electronic convergence at every ionic step. @BowenD-UCB
8. Updated paper reference and citation. @janosh
9. tests and minor bug-fix. @janosh @BowenD-UCB
10. Publish pre-compiled wheels for all platforms to PyPI. @janosh

New Contributors

• @tsihyoung
• @advancesoftcorp

Full Changelog: v0.2.0...v0.2.1

v0.2.0

CHGNet is much faster now 🚀 🚀 🚀

Main updates in this release:

1. Implement fast Cython graph converter in #40 by @AegisIK, yielding a 2 - 3x speed up in graph conversion depending on system size. Molecular dynamics now runs 1.5 - 2 x faster as well!

2. CHGNet API docs went live at https://chgnet.lbl.gov 🎉 in #39 by @janosh

3. Better tests and docstrings by @BowenD-UCB

All PRs since previous release

• API Docs by @janosh in #39
• Fix ValueError: ndarray is not C-contiguous CI errors by @janosh in #41
• 2.4x avg speedup on PMG struct to CHGNET graph conversion by @AegisIK in #40
• More descriptive names for single-letter variables by @janosh in #42
• Fix ruff PERF203 + PERF401 violations by @janosh in #43
• FIXED MEMORY LEAK in fast graph converter. Also cleaned up unneeded code. by @AegisIK in #44
• Add CHGNet.todict method needed for ASE JSON serialization by @janosh in #49
• Added garbage collection cyclic references turnoff for fast graph converter by @AegisIK in #50
• Solved final memory leak in fast converter by @AegisIK in #51
• Use MaterialsProject2020Compatibility to correct final energy in fine_tuning.ipynb by @janosh in #46

New Contributors

• @AegisIK made their first contribution in #40

Full Changelog: v0.1.04...v0.2.0