├── .github └── workflows │ ├── codeql.yml │ ├── macos-arm.yaml │ ├── macos-x86.yaml │ ├── release.yaml │ ├── ubuntu.yaml │ └── windows.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── .pylintrc ├── .readthedocs.yaml ├── .vscode └── settings.json ├── CONTRIBUTING.md ├── LICENSE ├── README.rst ├── docs ├── Makefile ├── make.bat ├── requirements.txt └── source │ ├── _static │ ├── tad-dftd3-favicon.svg │ └── tad-dftd3.svg │ ├── conf.py │ ├── index.rst │ ├── installation.rst │ └── modules │ ├── damping │ ├── atm.rst │ ├── index.rst │ └── rational.rst │ ├── data │ ├── index.rst │ └── r4r2.rst │ ├── defaults.rst │ ├── disp.rst │ ├── index.rst │ ├── model.rst │ ├── ncoord │ └── index.rst │ ├── reference.rst │ └── typing │ ├── d3.rst │ ├── index.rst │ └── pytorch.rst ├── environment.yaml ├── examples ├── batch.py ├── hessian.py └── single.py ├── pyproject.toml ├── setup.cfg ├── setup.py ├── src └── tad_dftd3 │ ├── __init__.py │ ├── __version__.py │ ├── damping │ ├── __init__.py │ ├── atm.py │ └── rational.py │ ├── data │ ├── __init__.py │ └── r4r2.py │ ├── defaults.py │ ├── disp.py │ ├── exception.py │ ├── model │ ├── __init__.py │ ├── c6.py │ └── weights.py │ ├── ncoord │ └── __init__.py │ ├── py.typed │ ├── reference-c6.pt │ ├── reference.py │ └── typing │ ├── __init__.py │ ├── d3.py │ └── pytorch.py ├── test ├── __init__.py ├── conftest.py ├── test_disp │ ├── __init__.py │ ├── samples.py │ ├── test_dftd3.py │ ├── test_disp.py │ ├── test_exception.py │ └── test_special.py ├── test_grad │ ├── __init__.py │ ├── samples.py │ ├── test_hessian.py │ ├── test_nan.py │ ├── test_param.py │ └── test_pos.py └── test_model │ ├── __init__.py │ ├── samples.py │ ├── test_c6.py │ ├── test_load.py │ ├── test_reference.py │ ├── test_util.py │ └── test_weights.py └── tox.ini /.github/workflows/codeql.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftd3/tad-dftd3/HEAD/.github/workflows/codeql.yml 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