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pyiron / pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
https://pyiron-atomistics.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Check_setup needs to be fixed for restarted band structure calculations in sphinz #1499

Closed skatnagallu closed 1 month ago

skatnagallu commented 1 month ago

Restarted sphinx jobs for band structure calculations, creates a "kpoints" group in input, and not "kpoint". So when check_setup() is called for the job, it throws a keyerror.

https://github.com/pyiron/pyiron_atomistics/blob/0f38395584bccb319648822049a5a347b514fe68/pyiron_atomistics/sphinx/base.py#L1561