From 3451dd15dac61fe8f675cecd4c2ae3d255f0ab77 Mon Sep 17 00:00:00 2001 From: Marvin Poul Date: Thu, 29 Aug 2024 18:05:32 +0200 Subject: [PATCH] Restore ValueError --- pyiron_atomistics/sphinx/base.py | 7 ++----- pyiron_atomistics/vasp/base.py | 5 +---- 2 files changed, 3 insertions(+), 9 deletions(-) diff --git a/pyiron_atomistics/sphinx/base.py b/pyiron_atomistics/sphinx/base.py index fb0a68260..bc41d1c62 100644 --- a/pyiron_atomistics/sphinx/base.py +++ b/pyiron_atomistics/sphinx/base.py @@ -1075,11 +1075,8 @@ def set_empty_states(self, n_empty_states=None): # will be converted later; see load_default_groups self.input["EmptyStates"] = "auto" else: - if n_empty_states < 0: - self.logger.warning( - f"Number of empty states must be a positive integer, not {n_empty_states}! Setting to 1." - ) - n_empty_states = 1 + if n_empty_states <= 0: + raise ValueError(f"Number of empty states must be a positive integer, not {n_empty_states}!") self.input["EmptyStates"] = n_empty_states self.input.sphinx.PAWHamiltonian.nEmptyStates = self.input["EmptyStates"] diff --git a/pyiron_atomistics/vasp/base.py b/pyiron_atomistics/vasp/base.py index 7b777d46e..91a38bd9b 100644 --- a/pyiron_atomistics/vasp/base.py +++ b/pyiron_atomistics/vasp/base.py @@ -1334,10 +1334,7 @@ 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: - self.logger.warning( - f"Number of empty states must be a positive integer, not {n_empty_states}! Setting to 1." - ) - n_empty_states = 1 + raise ValueError(f"Number of empty states must be a positive integer, not {n_empty_states}!") self.input.incar["NBANDS"] = int(round(n_elect / 2)) + int(n_empty_states) def get_nelect(self):