Gernot Bauer

I only took a quick look at this [Julia implementation](https://github.com/JuliaDiff/HyperDualNumbers.jl) which structurally seems to be very close to the implementation provided by [Fike](http://adl.stanford.edu/hyperdual/) and therefore also to our fortran implementation....

I am not sure how to implement nested (recursive) structs efficiently with rust. I think one would need to use `Box` for the real and dual parts?

I am not sure. I am aware of the issue that we are currently unable to reuse classes in Python as described in the issue you linked. But here I...

Removing `extension-module` does not resolve the problem, but removing `cdylib` (and hence also `extension-module`) does. Now I need to figure out a way to be able to build both an...

That is not a problem in my case since I currently re-export the `PyClass` in the actual crate where I need it. To make this more clear: - I have...

I think I can work around this issue by having the `PyClass` and the extension module in different crates. I was just wondering if what I am seeing here was...

@davidhewitt could this issue be re-opened? I think the issue I am observing here is not related to #1444. **Problem:** On macos I am not able to use a crate...

I tested making `extension-module` optional like you proposed above but got the same error.

For the internal representation of positions, I would favor to never "partially wrap" molecules. I would wrap the molecule as a whole so that its center of mass lies within...

> Because we are wrapping distances from another atom in the molecule, all wrapped values should fall around the same point, and not in separated parts of the cell. What...