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Bumps chgnet from 0.3.8 to 0.4.2.

Release notes

Sourced from chgnet's releases.

v0.4.2: Bug fix for r2SCAN model

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')

v0.4.1: Add r2SCAN model support and update documentation

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.

v0.4.0

What's Changed

💥 Breaking Changes

🐛 Bug Fixes

🛠 Enhancements

... (truncated)

Commits
  • 8d04abc Bump version to 0.4.2
  • adb7309 Set is_intensive=True for r2SCAN model
  • 72c1151 fixed model loading and added pytest (#243)
  • 40bfa4f Add r2scan model support to CHGNet.load function
  • fe3bcb8 Update README style
  • af2d032 Bump version to 0.4.1
  • 755786d Add available pretrained models section to README
  • c45659b Fix wandb hostname issue in CI by setting WANDB_HOST and WANDB_MODE environme...
  • 322f10b Add CHGNet r2SCAN transfer learning model (#241)
  • 330d1af python 3.12 has issue with nose-hoover log
  • Additional commits viewable in compare view

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Bumps [chgnet](https://github.com/CederGroupHub/chgnet) from 0.3.8 to 0.4.2.
- [Release notes](https://github.com/CederGroupHub/chgnet/releases)
- [Commits](CederGroupHub/chgnet@v0.3.8...v0.4.2)

---
updated-dependencies:
- dependency-name: chgnet
  dependency-version: 0.4.2
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update python code labels Sep 29, 2025
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