CederGroupHub chgnet issues

CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

https://doi.org/10.1038/s42256-023-00716-3

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issues

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Use return type `typing_extensions.Self` for class methods

#179 janosh closed 2 hours ago
0
[Bug]: Error for Isolated atoms

#176 chiang-yuan closed 2 days ago
1
[Bug]: file not found

#173 Anurag058-ai closed 3 days ago
1
Add keyword `wandb_log_freq: LogFreq = LogEachBatch` to `Trainer.train()`

#170 janosh closed 1 week ago
0
Fix `KeyError: 'decay_fraction'` and `TypeError: Object of type int64 is not JSON serializable`

#169 janosh closed 2 weeks ago
0
[Bug]: Error when loading trainer state using trainer.load

#168 naveenmohandas closed 2 weeks ago
3
Add `wandb` logging support to `Trainer` class

#166 janosh closed 3 weeks ago
2
[FineTuning]

#165 sunjiwon closed 3 weeks ago
2
Change default `CHGnet.load(check_cuda_mem: bool)` to `False`

#164 janosh closed 3 weeks ago
0
[Bug]: VASP labels Parsing issue

#163 danialWang opened 3 weeks ago
2
Add CI run with `uv install --resolution=lowest`

#162 janosh opened 1 month ago
0
Fix release CI

#161 janosh closed 1 month ago
0
[Bug]: `pip install chgnet` failed

#160 DanielYang59 closed 1 month ago
10
Bump min ASE to 3.23.0

#159 janosh closed 1 month ago
0
`ruff` fixes + type annotations

#156 janosh closed 1 month ago
1
[Feature Request]: add option to disable data shuffle in `chgnet/data/dataset.py`

#153 xiaochendu closed 2 months ago
2
Fix "Failed to CreateArtifact" on release

#152 janosh closed 2 months ago
0
Fix `eslint`

#151 janosh closed 2 months ago
0
Fix `parse_vasp_dir` if no magmoms

#148 janosh closed 3 months ago
0
[Bug]: vasp_utils.py , parse_vasp_dir function gives me error when parsing file.

#147 ignaciomigliaro closed 3 months ago
2
[Bug]: issue with cuda device allocation on HPC

#145 ajhoffman1229 closed 3 months ago
6
Out-of-memory when finetuning large datasets with graphs

#144 YouCanNotKnow closed 3 months ago
1
Add Python 3.12 to officially supported versions and test in CI

#139 janosh closed 3 months ago
0
[Bug]: License issue

#136 GuillaumeQuenneville closed 4 months ago
1
Use new `uv` package manager to install deps in CI

#133 janosh closed 4 months ago
0
Revert `torch.det` for MPS support

#132 tsihyoung closed 4 months ago
3
Use MPS backend if available and `use_device=None`, add `CHGNET_DEVICE` env var

#131 janosh closed 4 months ago
0
Use `torch.det` to calculate volumes

#130 tsihyoung closed 4 months ago
2
`ase.filters` `ModuleNotFoundError` in example notebook

#127 kaijiz closed 4 months ago
9
Pretraining hyperparameters for CHGNet

#126 shuix007 closed 4 months ago
1
[Bug]: pypi release 0.2.0 doesn't match GitHub release

#125 mwolinska closed 4 months ago
6
Add `assign_magmoms=True` keyword to `StructOptimizer.relax()`

#124 janosh closed 4 months ago
0
choice of pair_style in LAMMPS

#123 rvillarparajo closed 4 months ago
2
Fix release CI

#122 janosh closed 5 months ago
1
out-of-memory issue

#119 eric-yu-zhu closed 5 months ago
1
Issue with ASE

#118 lkasillas closed 5 months ago
2
[Feature Request]: .xyz problem using ASE writer from .traj to .xyz (.traj generated by CHGNET)

#117 caralvijo closed 5 months ago
2
`cuda_devices_sorted_by_free_mem()` return [] if `not torch.cuda.is_available()`

#115 janosh closed 5 months ago
0
Fix `solve_charge_by_mag()` using wrong key in `structure.site_properties.get('final_magmom')`

#114 janosh closed 5 months ago
0
[Bug]: magmom is None

#113 emilannevelink closed 5 months ago
1
Update dynamics.py

#109 zhongpc closed 6 months ago
2
problem with ase.filters

#107 Atefeh-Yadegarifard closed 6 months ago
1
Drop `__all__`

#106 janosh closed 6 months ago
0
Add keyword `use_device` to `CHGNet.load()`

#105 tsihyoung closed 6 months ago
1
Add `pip install git+https://gitlab.com/ase/ase` user advice on `FrechetCellFilter` `ImportError` and allow `ase_filter` to be `str`

#104 janosh closed 6 months ago
0
Add `ase_filter` keyword to `StructOptimizer.relax()`

#102 janosh closed 7 months ago
0
Replace ase `ExpCellFilter` with `FrechetCellFilter` in `StructOptimizer`

#101 janosh closed 7 months ago
3
[Bug]: Error Encountered when Using 'predict_structure' for Structure Prediction

#99 hoon-ock closed 7 months ago
3
[Feature Request]: Example Notebook for MPtrj cleaning

#97 CompRhys closed 7 months ago
3
[Feature Request]: interface with torch geometric

#96 bkmi closed 6 months ago
3