1.0.0

版本发布时间: 2022-11-29 04:38:23

mir-group/flare最新发布版本:1.3.3(2022-12-20 05:00:27)

What's Changed

This version includes major changes in the code structure and interfaces (More details are in the pull request https://github.com/mir-group/flare/pull/303)

Rearrange modules
Clean up unused code
Merge flare++ into flare
Use yaml file for training (same command, different config files for on-the-fly training, offline training, restarting, combine multiple dataset/models)
```
flare-otf config.yaml
```
(see flare/examples for the format and parameters for yaml)
Add on-the-fly training by LAMMPS and offline training (fake MD/DFT)

freeze_hyps is replaced by train_hyps, where an interval (a, b) is specified, and the hyps will only be trained when the GP model has number of training data in this interval