NonRadiativeRates

Collection of python code to compute the bits and pieces needed for non-radiative rates.

Used, e.g., in R. Toews, A. Köhn, Phys. Chem. Chem. Phys. 2025, 28, 776. https://doi.org/10.1039/d5cp03613e

Setup

This requires a C compiler (to build the _fastfold Cython extension). Install the package, in editable mode, from the repository root:

pip install -e .

For development (running the test suite):

pip install -e ".[dev]"

Tests

Run the test suite with:

pytest

Cython

The _fastfold extension is built automatically by pip install -e .. If you change src/nonradiative_rates/_fastfold.pyx and want to rebuild it in place without reinstalling:

python setup.py build_ext --inplace