├── .gitignore ├── README.md ├── example └── input.yaml ├── setup.py ├── src └── les │ ├── __init__.py │ ├── les.py │ ├── module │ ├── __init__.py │ ├── atomwise.py │ ├── bec.py │ ├── blocks.py │ └── ewald.py │ └── util │ ├── __init__.py │ ├── grad.py │ └── scatter.py └── test ├── test_bec.py ├── test_ewald_triclinic.py ├── test_grad.py ├── test_les_class.py └── test_torch.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ChengUCB/les/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ChengUCB/les/HEAD/README.md -------------------------------------------------------------------------------- /example/input.yaml: -------------------------------------------------------------------------------- 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