pyxtal.from_seed() silently fails

[kazeevn]

Hello!

pyxtal.from_seed() accepts the attached Pymatgen structures without an exception, but then atom_sites are empty. Please see the attached pyxtal_problem.zip for code and data.
Libraries versions:

pyxtal==1.0.5
spglib==2.5.0
pymatgen==2024.11.13
pandas==2.2.3
numpy==1.26.4

[qzhu2017]

@kazeevn Sorry for the late reply.

I just made a fix here
3112c8d

Can you try to update the code and repeat it with more examples?

[kazeevn]

Thanks a lot! The original three problematic examples, along with the whole MPTrj and WBM datasets, were processed successfully.