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src/aiidalab_qe/app/submission/global_settings/model.py

@@ -262,17 +262,17 @@ def _estimate_min_cpus(
             Maximum time limit. Default is 12 hours.
         `scf_cycles` : `int`, optional
             Reference number of SCF cycles in a relaxation. Default is 5.
-            
-        The default values n0, v0, num_cpus0, t0 and scf_cycles are taken from the simulation of SiO2 bulk 
+
+        The default values n0, v0, num_cpus0, t0 and scf_cycles are taken from the simulation of SiO2 bulk
         example structure present in the app, following a moderate protocol. We then used the formula
-        
+
         num_cpus = num_cpus0 * (n/n0)^3 * (v/v0)^(3/2) * (scf_cycles * t0)/tmax
-        
-        assuming that the number of CPUs scales with the number of atoms as power of 3, the volume of the system as power of 3/2, 
+
+        assuming that the number of CPUs scales with the number of atoms as power of 3, the volume of the system as power of 3/2,
         the number of SCF cycles and the time of a single SCF cycle. The power dependence was then adjusted to match the
         other reference calculations done on bulk SiO2, Silicon and Gold, using different number of cpus.
         NOTE: this is a very rough estimate and should be used as a guideline only.
-        
+
         Returns
         -------
         `int`
@@ -282,6 +282,10 @@ def _estimate_min_cpus(
 
         return int(
             np.ceil(
-                num_cpus0 * (n / n0) ** 3 * (v / v0) ** (3/2) * (scf_cycles * t0) / tmax
+                num_cpus0
+                * (n / n0) ** 3
+                * (v / v0) ** (3 / 2)
+                * (scf_cycles * t0)
+                / tmax
             )
         )