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I’m pretty sure Numba functions in no Python mode don’t support optional arguments. Did you test whether this works? |
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@bbye98 I'm trying to make a more general analysis class to obtain electrostatic potentials for all-atomistic simulations following the approach given in this work: https://doi.org/10.1021/jp508878v
Right now the slow step looks like the histograming since I had to revert to numpy. Would it be alright to add the weights functionality to numba_histogram?