-
Notifications
You must be signed in to change notification settings - Fork 23
Description
First off, thank you for making Aestimo—it looks like a very powerful and promising tool for quantum heterostructure simulations. I'm especially interested in the self-consistent Schrödinger–Poisson capabilities.
That said, I’ve encountered some challenges that I’d like to report in case they’re helpful for improving the package:
-
Jupyter notebook tutorials appear out of sync with version 3
The 1st example in the tutorials rely on syntax or logic that doesn’t seem compatible with the current version 3 release. This is true specially when I try to adapt myself to wurtzite case based on this example. Some methods or fields referenced in the notebooks no longer exist or behave differently, which makes it hard to use the notebooks as working references. -
The PyPI installable package isn't version 3-compatible
Runningpip install aestimoinstalls an earlier version (pre3?), which differs substantially from the GitHub source for version 3. This version contains issues such as duplicated class definitions (e.g., twoStructureFromclasses insideaestimo.py) and other unresolved bugs that can lead to runtime errors.
Thanks again for sharing Aestimo—very much appreciated!
Best,