Lint

ipi/engine/forcefields.py

@@ -644,6 +644,7 @@ def evaluate(self, r):
         r["status"] = "Done"
         r["t_finished"] = time.time()
 
+
 class FFPlumed(FFEval):
     """Direct PLUMED interface
 
@@ -719,21 +720,21 @@ def __init__(
             self.plumedrestart = True
             self.plumed.cmd("setRestart", 1)
         self.plumed.cmd("init")
-                
-        ipi_name = lambda name : "ipi_"+name.replace(".","_")
+
+        ipi_name = lambda name: "ipi_" + name.replace(".", "_")
         self.plumed_data = {}
         for x in plumedextras:
-            rank = np.zeros( 1, dtype=np.int_ )    
-            self.plumed.cmd(f"getDataRank {x}", rank )
-            if rank[0]>1:
+            rank = np.zeros(1, dtype=np.int_)
+            self.plumed.cmd(f"getDataRank {x}", rank)
+            if rank[0] > 1:
                 raise ValueError("Cannot retrieve varibles with rank > 1")
-            shape = np.zeros( rank[0], dtype=np.int_ )
-            if shape[0]>1:
-                raise ValueError("Cannot retrieve varibles with size > 1")            
-            self.plumed.cmd(f"getDataShape {x}", shape )   
+            shape = np.zeros(rank[0], dtype=np.int_)
+            if shape[0] > 1:
+                raise ValueError("Cannot retrieve varibles with size > 1")
+            self.plumed.cmd(f"getDataShape {x}", shape)
             self.plumed_data[x] = np.zeros(shape, dtype=np.double)
-            self.plumed.cmd(f"setMemoryForData {x}", self.plumed_data[x] )
-            
+            self.plumed.cmd(f"setMemoryForData {x}", self.plumed_data[x])
+
         self.charges = dstrip(myatoms.q) * 0.0
         self.masses = dstrip(myatoms.m)
         self.lastq = np.zeros(3 * self.natoms)
@@ -775,7 +776,7 @@ def evaluate(self, r):
         self.plumed.cmd("setVirial", vir)
         self.plumed.cmd("prepareCalc")
         self.plumed.cmd("performCalcNoUpdate")
-        
+
         bias = np.zeros(1, float)
         self.plumed.cmd("getBias", bias)
         v = bias[0]

ipi/engine/forces.py

@@ -1448,7 +1448,7 @@ def extra_combine(self):
 
         re = {}
         for k in range(self.nforces):
-            # combines the extras from the different force components            
+            # combines the extras from the different force components
             for e, v in self.mforces[k].extras.items():
                 if e in self.mforces[k].force_extras:
                     # extras that are tagged as force_extras are treated exactly as if they were an energy/force/stress

ipi/inputs/forcefields.py

@@ -523,8 +523,11 @@ class InputFFPlumed(InputForceField):
         ),
         "plumedextras": (
             InputArray,
-            {"dtype": str, "default": input_default(factory=np.zeros, args=(0, str)),
-                "help": "List of variables defined in the PLUMED input, that should be transferred to i-PI as `extras` fields." },
+            {
+                "dtype": str,
+                "default": input_default(factory=np.zeros, args=(0, str)),
+                "help": "List of variables defined in the PLUMED input, that should be transferred to i-PI as `extras` fields.",
+            },
         ),
     }
 
@@ -563,7 +566,7 @@ def fetch(self):
             plumeddat=self.plumeddat.fetch(),
             plumedstep=self.plumedstep.fetch(),
             plumedextras=self.plumedextras.fetch(),
-            init_file=self.file.fetch(),            
+            init_file=self.file.fetch(),
         )