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set_occupancy_smearing should have order but not ismear #434

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samwaseda opened this issue Nov 23, 2021 · 1 comment · Fixed by #454
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set_occupancy_smearing should have order but not ismear #434

samwaseda opened this issue Nov 23, 2021 · 1 comment · Fixed by #454
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@sudarsan-surendralal

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pyiron_atomistics/pyiron_atomistics/vasp/base.py

Line 1285 in 75c1edb

def set_occupancy_smearing(self, smearing="fermi", width=0.2, ismear=None):

During today's meeting we realised that it makes little sense to have ismear in set_occupancy_smearing, but it should have order (as I did in SPHInX).
@sudarsan-surendralal sudarsan-surendralal linked a pull request Dec 1, 2021 that will close this issue
Add proper smearing for VASP #454
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Sorry for the delay (see linked PR)

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Add proper smearing for VASP pyiron/pyiron_atomistics
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@sudarsan-surendralal @samwaseda