chore: Refactor StabilityTest class and update temperature calculatio…

…n in protocols.py (#29)
Exscientia · Jun 5, 2024 · ad23069 · ad23069
1 parent 40b7065
commit ad23069
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/guardowl/protocols.py b/guardowl/protocols.py
@@ -160,7 +160,7 @@ def _setup_simulation(
             log.info("Running Simulated Annealing MD...")
             # every 100 steps raise the temperature by 10 K, ending at simulation temperatue
             for temp in np.linspace(
-                0, parameters.temperature.unit_in_quantity(unit.kelvin), 10
+                0, parameters.temperature, 10
             ):
                 sim.step(100)
                 temp = unit.Quantity(temp, unit.kelvin)