unexpected behavior of neighbour_list

[richardjana]

I just encountered behavior from neighbour_list, which I had not expected and which seems strange / undesirable to me when I call the function and give a single number for the cutoff

• When I use a float, e.g. 5.0, everything works just fine.
• When I give an integer, e.g. 5, I get an error ValueError: object of too small depth for desired array from _matscipy.neighbour_list.

I realize that the documentation states that you can give "A single float" specifically, but I don't see an obvious reason why "5" should not be interpreted as "5.0".

[pastewka]

Interesting, that looks like a bug. Thanks for reporting.

[jameskermode]

I've also noticed this before: my guess is that the variable is passed straight to C without a type conversion so should be pretty easy to fix.

[pastewka]

Agree, there is some funkiness going on with type conversion in the C code.

[prs513rosewood]

I also encountered this error, and made a change to make the error message more explicit in #91. I agree a switch to pybind11 would make things simpler and more robust.

[pastewka]

Will be fixed with #96