linting

drivers/py/pes/dummy.py

@@ -1,5 +1,5 @@
 # this is how the driver will be referred to in the input files
-__DRIVER_NAME__ = "dummy"  
+__DRIVER_NAME__ = "dummy"
 __DRIVER_CLASS__ = "Dummy_driver"
 
 

drivers/py/pes/harmonic.py

@@ -3,7 +3,7 @@
 import sys
 from .dummy import Dummy_driver
 
-__DRIVER_NAME__ = "harmonic" 
+__DRIVER_NAME__ = "harmonic"
 __DRIVER_CLASS__ = "Harmonic_driver"
 
 

drivers/py/pes/pet.py

@@ -7,20 +7,21 @@
 from ipi.utils.mathtools import det_ut3x3
 from ipi.utils.units import unit_to_internal, unit_to_user
 
-try: 
-    from ase.io import read 
+try:
+    from ase.io import read
 except:
     raise ImportError("The PET driver has an ASE dependency")
 
 try:
-    sys.path.append(os.getcwd()+'/pet/src')
+    sys.path.append(os.getcwd() + "/pet/src")
     from single_struct_calculator import SingleStructCalculator as PETCalc
 except:
     PETCalc = None
 
 __DRIVER_NAME__ = "pet"
 __DRIVER_CLASS__ = "PET_driver"
 
+
 class PET_driver(Dummy_driver):
     def __init__(self, args=None):
         self.error_msg = """
@@ -52,7 +53,7 @@ def check_arguments(self):
             sys.exit(self.error_msg)
 
         self.template_ase = read(self.template)
-        self.template_ase.arrays['forces']=np.zeros_like(self.template_ase.positions)
+        self.template_ase.arrays["forces"] = np.zeros_like(self.template_ase.positions)
         self.pet_calc = PETCalc(self.model)
 
     def __call__(self, cell, pos):
@@ -64,13 +65,15 @@ def __call__(self, cell, pos):
         pet_structure = self.template_ase.copy()
         pet_structure.positions = pos_pet
         pet_structure.cell = cell_pet
-        
+
         # Do the actual calculation
         pot, force = self.pet_calc.forward(pet_structure)
-        pot_ipi = np.asarray(unit_to_internal("energy", "electronvolt", pot), np.float64)
+        pot_ipi = np.asarray(
+            unit_to_internal("energy", "electronvolt", pot), np.float64
+        )
         force_ipi = np.asarray(unit_to_internal("force", "ev/ang", force), np.float64)
         # PET does not yet compute stress
-        vir_pet = 0*np.eye(3) 
+        vir_pet = 0 * np.eye(3)
         vir_ipi = unit_to_internal("energy", "electronvolt", vir_pet.T)
         extras = ""
         return pot_ipi, force_ipi, vir_ipi, extras