[ERROR] while running the example code from README with IrRep 1.9.0

irreducible-representations / irrep

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[ERROR] while running the example code from README with IrRep 1.9.0 #71

Open R3aptor opened 2 months ago

R3aptor commented 2 months ago

I run the following code (from the README example with Si in VASP):

bands = banduppy.BandStructure(code="vasp", spinor=False, fPOS = f"{read_dir}/POSCAR", fWAV = f"{read_dir}/WAVECAR")

I get the error (screenshot is attached) error4

I use the IrRep code of the latest version (1.9.0)

MIraola commented 2 months ago

Thanks for the report. I have fixed it and I have uploaded the corrected code to Pypi. Please, update the irrep package via pip. You should use version 1.9.1. Let me know if it works for you now.

The bug raised only for vasp when the user doesn't specify a plane wave cutoff smaller than the vasp cutoff. It didn't show up in the tests that I performed for banduppy.

MIraola commented 1 month ago

HI @R3aptor ,

we have implemented further improvements regarding the compatibility with Banduppy. Please, update the version to 1.9.3 and let me know if the problem is still there.

pip install irrep==1.9.3