Installation with pip fails due to Numpy requirement change on python 3.12

[shortydutchie]

Hi

Installation from following

python -m pip install https://github.com/MolecularAI/QSARtuna/releases/download/3.1.4/qsartuna-3.1.4.tar.gz

fails with python 3.12 on Ubuntu 24.04.

I think it is the numpy version requirement that needs changing there, it looks to install Numpy 1.23.5 but on python 3.12 that needs to be 1.26.4 minimum. Installation with pip therefore fails.

Would it be possible to change this please?

Thank you!

[lewismervin1]

Hello, there will be an update for python 3.10+ compatibility coming in the next weeks. I will respond here when the new version is available. It will have some breaking changes but the new version has substantial improvements

[shortydutchie]

Ah that's great to hear.

I tried to change to -

python = ">=3.11,<3.13"
numpy = "1.26.4"
scipy = "1.15.3"

but am running into issues with poetry (downgrading does not help) and eg. incompatible triton versions.

Is there a quick fix to get me going there?
I have had to upgrade as the 20.04 Ubuntu LTS ran out a couple of months ago, and qsartuna now proves to be a bit of a headache when I've finally got most of my tools back on track.

[shortydutchie]

Looks like my only quick fix option on 24.04 is to downgrade to python 3.10.2 (system python is 3.12).
That'll do without breaking my other tools.