pyxtal().from_seed fails for some structures
kazeevn opened this issue · comments
Hello! pyxtal().from_seed
fails to read some structures with the following error message: Cannot extract the right mapping from spglib
. I'm attaching a script to reproduce the issue, and the structures in question. The issue is only showing for some values of tol
. Naively that might be caused by float arithmetic issues or pyxtal's definition of tolerance being different from spglib's. pyxtal_from_seed_reproduction.zip
tol=0.1
is a particularly important value, as it's used by the Materials Project
Libraries versions:
pyxtal==0.6.3
spglib==2.3.1
pymatgen==2023.12.18
Full pip freeze
is attached.
requirements.txt
Appreciate your work on the library, and hope for a resolution.
Thank you! The attached structures were loaded successfully. I've also successfully loaded the whole MP-20 dataset.