v0.4.2 - Bug Fix

Fixed r2SCAN model is_intensive attribute bug in v0.4.1.

• Corrected is_intensive=True for r2SCAN model
• Ensures proper behavior with CHGNet.load('r2scan')

What's New in v0.4.1

🚀 New Features

• r2SCAN Model Support: Added support for loading r2SCAN transfer learning models via CHGNet.load('r2scan')
• Enhanced Documentation: Updated README with detailed pretrained models section

🔧 Improvements

• Model Loading: CHGNet.load() now supports:
  • CHGNet.load() - Latest MPtrj-pretrained CHGNet (0.3.0)
  • CHGNet.load('0.2.0') - Deprecated MPtrj version for backward compatibility
  • CHGNet.load('r2scan') - R2SCAN level model transfer learned from MP-R2SCAN dataset
• CI Improvements: Fixed wandb hostname issues in GitHub Actions
• Documentation: Added code examples and references to MatGL/MatPES models

📚 Documentation Updates

• Added comprehensive pretrained models section to README
• Included usage examples for different model versions
• Added reference to MatGL/MatPES models for non-ground-state calculations
• r2SCAN Model Details: See r2SCAN model documentation for detailed information about the R2SCAN transfer learning model

🐛 Bug Fixes

• Fixed wandb hostname length issues in CI environment
• Improved error handling in model loading functions
• Fixed r2SCAN model is_intensive attribute: Set to True for correct behavior

📖 r2SCAN Model Information

The r2SCAN model is a transfer learning model fine-tuned from CHGNet v0.3.0 on the MP-r2SCAN dataset. For detailed information about model parameters, training configuration, and performance metrics, please refer to the r2SCAN model documentation.

What's Changed

💥 Breaking Changes

• Change default CHGnet.load(check_cuda_mem: bool) to False by @janosh in #164

🐛 Bug Fixes

• Fix KeyError: 'decay_fraction' and TypeError: Object of type int64 is not JSON serializable by @janosh in #169
• Fix missing create_graph.c in source distribution by @DanielYang59 in #201
• Remove reverse readline, test again NP1 and recover NumPy 1 dependency support by @DanielYang59 in #203

🛠 Enhancements

• Add wandb logging support to Trainer class by @janosh in #166
• Add keyword wandb_log_freq: LogFreq = LogEachBatch to Trainer.train() by @janosh in #170

📖 Documentation

• Dispersion by @ajhoffman1229 in #192

🧹 Linting

• ruff fixes by @DanielYang59 in #184

🏷️ Static Typing

• Use return type typing_extensions.Self for class methods by @janosh in #179
• Create py.typed by @Andrew-S-Rosen in #189

🏥 Package Health

• Support NumPy 2 by @DanielYang59 in #202
• Drop Python 3.9 support by @janosh in #204

New Contributors

• @ajhoffman1229 made their first contribution in #192
• @DanielYang59 made their first contribution in #201

Full Changelog: v0.3.8...v0.4.0

What's Changed

🐛 Bug Fixes

• Fix release CI by @janosh in #161

Full Changelog: v0.3.7...v0.3.8

What's Changed

📖 Documentation

• Fix eslint by @janosh in #151

💥 Breaking Changes

• ruff fixes + type annotations by @janosh in #156

🏥 Package Health

• Fix "Failed to CreateArtifact" on release by @janosh in #152
• Bump min ASE to 3.23.0 by @janosh in #159

Full Changelog: v0.3.6...v0.3.7

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

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

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

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

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