├── .github └── workflows │ ├── doc.yaml │ ├── lint.yaml │ └── tests.yaml ├── .gitignore ├── CHANGELOG.md ├── LICENSE ├── README.md ├── doc ├── _static │ └── custom.css ├── algorithm.rst ├── api.rst ├── conf.py ├── getting-started.rst └── index.rst ├── pyproject.toml ├── setup.cfg ├── src └── berny │ ├── Math.py │ ├── __init__.py │ ├── berny.py │ ├── cli.py │ ├── coords.py │ ├── geomlib.py │ ├── optimize.py │ ├── solvers.py │ ├── species-data.csv │ └── species_data.py └── tests ├── __init__.py ├── aniline.xyz ├── conftest.py ├── cyanogen.xyz ├── ethanol.xyz ├── test_coords.py ├── test_optimize.py └── water.xyz /.github/workflows/doc.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jhrmnn/pyberny/HEAD/.github/workflows/doc.yaml -------------------------------------------------------------------------------- /.github/workflows/lint.yaml: -------------------------------------------------------------------------------- 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