├── .github └── workflows │ ├── publish.yaml │ └── test.yaml ├── .gitignore ├── .python-version ├── LICENSE ├── README.md ├── demo ├── config.yaml ├── input.xyz ├── model.pt └── output.xyz ├── pyproject.toml ├── src └── augment_atoms │ └── __init__.py ├── tests ├── config.yaml ├── start.xyz └── test_augment.py └── uv.lock /.github/workflows/publish.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/.github/workflows/publish.yaml -------------------------------------------------------------------------------- /.github/workflows/test.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/.github/workflows/test.yaml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/.gitignore -------------------------------------------------------------------------------- /.python-version: -------------------------------------------------------------------------------- 1 | 3.9 2 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/README.md -------------------------------------------------------------------------------- /demo/config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/demo/config.yaml -------------------------------------------------------------------------------- /demo/input.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/demo/input.xyz -------------------------------------------------------------------------------- /demo/model.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/demo/model.pt -------------------------------------------------------------------------------- /demo/output.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/demo/output.xyz -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/pyproject.toml -------------------------------------------------------------------------------- /src/augment_atoms/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/src/augment_atoms/__init__.py -------------------------------------------------------------------------------- /tests/config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/tests/config.yaml -------------------------------------------------------------------------------- /tests/start.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/tests/start.xyz -------------------------------------------------------------------------------- /tests/test_augment.py: -------------------------------------------------------------------------------- 1 | # TODO: add tests 2 | -------------------------------------------------------------------------------- /uv.lock: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/augment-atoms/HEAD/uv.lock --------------------------------------------------------------------------------