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bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
54 stars 12 forks source link

Numpy bug in more recent versions #69

Closed user200000 closed 3 weeks ago

user200000 commented 3 weeks ago

Hi team, I'm getting a new error with numpy 2.1.0 and python 3.12.4, which does not occur with numpy 1.24.1 and python 3.11.4. When using DiffusionAnalyzer. I get this output for code which would normally work.

AttributeError: module 'numpy' has no attribute 'product'

I think this is probably an incompatibility with the new numpy.

All the best Sam

arm61 commented 3 weeks ago

Ahh yeah. This is cause the changed np.product to np.prod. I will sort a fix later today.

arm61 commented 3 weeks ago

As you can see, I have a PR that will fix this. Once this is merged, you can pip install from GitHub (pip install git+https://github.com/bjmorgan/kinisi.git) or simply downgrade NumPy.

I don't want to make a 1.1.1 release until other features have been added (and when it is a problem caused by NumPy and not a kinisi bug).