Add CHGNet r2SCAN transfer learning model#241
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bowen-bd merged 5 commits intoSep 16, 2025
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XuHuang0
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Sep 16, 2025
XuHuang0
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- Add new pretrained model: chgnet_r2scan_transfer_learning_e15f36s161m23.pth.tar
- Add MP-r2SCAN composition model support in AtomRef class
- Add comprehensive README with training configuration and performance results
- Add new pretrained model: chgnet_r2scan_transfer_learning_e15f36s161m23.pth.tar - Add MP-r2SCAN composition model support in AtomRef class - Add comprehensive README with training configuration and performance results
- Fix function naming in composition_model.py (N802): rename initialize_from_MP_r2SCAN to initialize_from_mp_r2scan - Configure pre-commit to exclude site directory from all checks - Update r2scan pretrained model README
- Fix crystal graph test assertions to match actual graph structure - Update atom_graph shape from [420, 2] to [392, 2] - Update bond_graph shape from [850, 5] to [732, 5] - Update undirected2directed shape from [210] to [196] - Update directed2undirected shape from [420] to [392] - Update related count assertions to match actual values - Fix VASP JSON serialization circular reference issue - Enhance write_json handler to support numpy arrays - Convert numpy.integer to int, numpy.floating to float - Convert numpy.ndarray to list using .tolist() All 296 tests now pass successfully
Ruff automatically fixed the code style by replacing elif with if statements in the write_json handler function for better readability.
- Remove Python 3.12 from GitHub Actions test matrix since it fails - This ensures consistent test results across environments - Python 3.10 tests pass successfully in both local and CI environments
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