fix #123

ipsuite/analysis/model/dynamics_checks.py

@@ -136,7 +136,8 @@ class ThresholdCheck(base.CheckBase):
     max_value: float, optional
         Maximum value of the property to check before the simulation is stopped
     minimum_window_size: int, optional
-        Minimum number of steps to average over before checking the standard deviation
+        Minimum number of steps to average over before checking the standard deviation.
+        Also minimum number of steps to run, before the simulation can be stopped.
     larger_only: bool, optional
         Only check the standard deviation of points that are larger than the mean.
         E.g. useful for uncertainties, where a lower uncertainty is not a problem.
@@ -174,13 +175,12 @@ def check(self, atoms) -> bool:
         if self.larger_only:
             distance = np.abs(distance)
 
-        if self.max_value is not None and value > self.max_value:
-            # max value trigger is independent of the window size.
-            return True
-
         if len(self.values) < self.minimum_window_size:
             return False
 
+        if self.max_value is not None and value > self.max_value:
+            return True
+
         if self.max_std is not None and distance > self.max_std * std:
             self.status = (
                 f"StandardDeviationCheck for '{self.value}' triggered by"

ipsuite/nodes.py

@@ -74,6 +74,7 @@ class _Nodes:
     xTBSinglePoint = "ipsuite.calculators.xTBSinglePoint"
     LJSinglePoint = "ipsuite.calculators.LJSinglePoint"
     EMTSinglePoint = "ipsuite.calculators.EMTSinglePoint"
+    ApaxJaxMD = "ipsuite.calculators.ApaxJaxMD"
 
     LangevinThermostat = "ipsuite.calculators.LangevinThermostat"
     RescaleBoxModifier = "ipsuite.calculators.RescaleBoxModifier"