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fixed threshold check
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M-R-Schaefer committed Dec 13, 2024
1 parent bf157db commit 8a021fd
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions ipsuite/analysis/model/dynamics_checks.py
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand All @@ -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
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