Fabian Zills

> So, if the user provided a string, kinisi would do the lookup (which is how it works currently). What is the reason not to use that approach? How would...

Could you give a dict example? From ```python molecules = [[288, 289, 290, 291, 292, 293], [284, 295, 296, 297, 298, 299]] params = { 'specie': None, 'specie_indices': sc.array(dims=['particle', 'atoms...

The issue I am facing is, that both my species are composed of multiple atoms, i.e. $[BF_4]^{-1}$ and $[BMIM]^{+1}$ thus I think I can't use `specie` but need to use...

That would be difficult, because I only know the charge per molecule. I am also not sure, if that would be entirely correct, because the charge distribution over the molecule...

@arm61 I've taken your suggestion into the draft PR https://github.com/kinisi-dev/kinisi/pull/179 and would be very happy, if you could give feedback if this is of interest for `kinisi` and if the...

Your feedback is appreciated. It's a very fast draft and gives reasonable results but there are some parts of the kinisi code I have to admit I do not fully...

> I think this is a really nice idea. I think it could be very powerful if `Species` accepted a wider, but limited, range of inputs. Thank you! > Indices...

Being able to define charges per atom would be nice. Of course, charge distributions will fluctuate over the course of an MD, but using e.g. the mean could give e.g....

need ``` import sys import os sys.path.insert(0, os.getcwd()) ```

or more specifically, when using `remote=/...` the modules from there should be somehow accessible, for a local path, we can sys insert them, when loading from remote this is more...