From 8a021fd9dc153fadb01951720316057efb23d3f6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Moritz=20R=2E=20Sch=C3=A4fer?= Date: Fri, 13 Dec 2024 17:06:14 +0100 Subject: [PATCH] fixed threshold check --- ipsuite/analysis/model/dynamics_checks.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/ipsuite/analysis/model/dynamics_checks.py b/ipsuite/analysis/model/dynamics_checks.py index 3f1aa8a8..70511dd3 100644 --- a/ipsuite/analysis/model/dynamics_checks.py +++ b/ipsuite/analysis/model/dynamics_checks.py @@ -254,7 +254,7 @@ def get_value(self, atoms): """Get the value of the property to check. Extracted into method so it can be subclassed. """ - return np.max(atoms.calc.results[self.value]) + return np.max(atoms.calc.results[self.key]) def get_quantity(self): if self.max_value is None: @@ -277,7 +277,7 @@ def check(self, atoms) -> bool: if self.max_value is not None and np.max(value) > self.max_value: self.status = ( - f"StandardDeviationCheck for {self.value} triggered by" + f"StandardDeviationCheck for {self.key} triggered by" f" '{np.max(self.values[-1]):.3f}' > max_value {self.max_value}" ) return True