Rolf Stierle
Rolf Stierle
Binned statistic like [scipy.stats.binned_statistic_dd](https://docs.scipy.org/doc/scipy/reference/generated/scipy.stats.binned_statistic_dd.html) similar to [ndarray_stats::histogram::Histogram](https://docs.rs/ndarray-stats/0.3.0/ndarray_stats/histogram/struct.Histogram.html) would allow calculation of more statistical features like weighted histograms, means, variances, min, max etc. of each bin. I would like to add...
https://github.com/feos-org/feos/blob/01d82386b4f34daf4a607fe8aaab637b6d7cce22/feos-dft/src/adsorption/pore3d.rs#L140 For periodic porous media, wouldn't we want to include the molecular interactions of the periodic images, since the porous media is also periodic? This would make this check obsolete.