Request for PyPI Release of Aviary

[ryannduma]

Background

Hi! I'm part of the SMACT dev team in the Materials Design Group at Imperial and we're working on a new property_prediction module in SMACT (issue #448), designed to enable property predictions directly from chemical compositions using trained ROOST model checkpoints. This effort started at the 2025 SMACTDOWN session we had last week and aims to streamline materials property predictions (e.g., band gap, bulk modulus) via an extensible interface.

Currently, aviary needs to be installed from source via:

pip install -U git+https://github.com/CompRhys/aviary

Request

Would it be possible to publish aviary to PyPI? This would greatly simplify the dependency management for downstream projects like SMACT that want to leverage aviary's models.

If there's anything blocking a PyPI release (e.g., package naming conflicts, CI/CD setup, etc.), I’d be happy to help with the setup or contribute PRs toward making a PyPI release possible.

Thanks for your time considering this request and for all the great work on Aviary and ROOST!

[CompRhys]

Definitely open to doing this. The only reason I didn't previously is that aviary wasn't available on pypi. Do you have any suggestions for a relevant pypi name? I think it's fairly common name given there's a NASA package, my package and the futurehouse package now.

I upstreamed a lot of the wren symmetry functions to pymatgen in materialsproject/pymatgen#4329 to allow access to those without needing to install aviary.

[ryannduma]

for naming maybe:

1. materials-aviary or aviary-materials
2. mat-aviary / aviary-mat
3. roost-wren (though might be limiting, for future models you might add to the aviary)
4. aviary-models

Also thanks for the heads up about upstreaming to Pymatgen! This probably also helps with your PyPI naming situation since the most essential bits are now available through pymatgen anyway. So something more specific like mat-aviary or aviary-models naming would be okay without worrying as much about discoverability, since people who just need the symmetry functions can get them directly from pymatgen

[CompRhys]

I like 'aviary-models' will try grab that tonight

[ryannduma]

Great and Thanks :) for setting this up. Once again let me know if there's anything I can help with even if it's testing the pypi version release as I know that can be a little bit of a pain sometimes!

[CompRhys]

https://pypi.org/project/aviary-models/1.2.0/ you can use this for now. At the weekend I might do a bit of cleanup to make it clear that there is now a pip install and add some tooling/check what's in the wheel etc

[ryannduma]

Great stuff! Thank you Rhys!