Nonrad

Latest version: v1.2.0

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1.2.0

- implements the Sommerfeld parameter in 1 and 2 dimensions [see J. Phys.: Condens. Matter 36, 195902 (2024)]
- faster overlap evaluation through Hermite-Gauss quadrature
- some warnings when the number of initial/final states is not high enough to cover the crossing point between the potential energy surfaces
- switch to pdm for package management

1.1.0

- support python 3.9
- replace default interpolator with the PCHIP interpolator, which provides much better results when the overlaps are small (important for nonradiative rate evaluations)

1.0.4

- updated citation information
- set ndmin=1 to ensure iterable numpy arrays
- updated `get_Q_from_struct` to handle edge cases more gracefully

1.0.3

- Update to maintain compatibility with new versions of pymatgen
- fix some mypy issues introduced in a new version

1.0.2

Made get_Q_from_struct more robust to handle the case when an atom may move but one of it's coordinates doesn't change.

1.0.1

Minor bug fix in get_Wif_from_WSWQ

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