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Emit error when trying to set negative number of empty bands in DFT #1542

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merged 4 commits into from
Sep 6, 2024
Merged

Emit error when trying to set negative number of empty bands in DFT #1542

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cf8927d
Emit warning when trying to set negative number of empty bands in DFT…
pmrv Aug 26, 2024
3451dd1
Restore ValueError
pmrv Aug 29, 2024
6772bfc
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Aug 29, 2024
dd98e78
Allow zero empty states
pmrv Sep 6, 2024
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4 changes: 3 additions & 1 deletion pyiron_atomistics/sphinx/base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1076,7 +1076,9 @@ def set_empty_states(self, n_empty_states=None):
self.input["EmptyStates"] = "auto"
else:
if n_empty_states < 0:
raise ValueError("Number of empty states must be greater than 0")
raise ValueError(
f"Number of empty states must be a positive integer or zero, not {n_empty_states}!"
)
self.input["EmptyStates"] = n_empty_states
self.input.sphinx.PAWHamiltonian.nEmptyStates = self.input["EmptyStates"]

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4 changes: 4 additions & 0 deletions pyiron_atomistics/vasp/base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1333,6 +1333,10 @@ def set_empty_states(self, n_empty_states=None):
"""
n_elect = self.get_nelect()
if n_empty_states is not None:
if n_empty_states < 0:
raise ValueError(
f"Number of empty states must be a positive integer or zero, not {n_empty_states}!"
)
self.input.incar["NBANDS"] = int(round(n_elect / 2)) + int(n_empty_states)

def get_nelect(self):
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