fix codacy

qmctorch/scf/calculator/adf.py

@@ -26,7 +26,7 @@ def __init__(self, atoms, atom_coords, basis, scf, units, molname, savefile):
                                       'CVB1', 'CVB2', 'CVB3']
 
         self.additional_basis_path = os.path.join(os.path.dirname(
-            os.path.abspath(__file__)), 'atomicdata/adf/') 
+            os.path.abspath(__file__)), 'atomicdata/adf/')
 
         self.adf_version = 'adf2020+'
         self.job_name = ''.join(self.atoms) + '_' + self.basis_name
@@ -94,8 +94,7 @@ def get_plams_settings(self):
             for at in self.atoms:
                 if at not in parsed_atoms:
                     basis_path = os.path.join(self.additional_basis_path, self.basis_name.upper(), at)
-                    atomtype = "Symbol={at} File={path}".format(at=at,
-                                                                path=basis_path)
+                    atomtype = f"Symbol={at} File={basis_path}"
                     sett.input.adf.basis.peratomtype = atomtype
                     parsed_atoms.append(at)
         else:
@@ -247,7 +246,7 @@ def __init__(self, atoms, atom_coords, basis, scf, units, molname, savefile):
 
         self.adf_version = 'adf2019'
         self.job_name = ''.join(self.atoms) + '_' + self.basis_name
-        self.output_file = self.job_name + '.t21' 
+        self.output_file = self.job_name + '.t21'
 
     def get_plams_molecule(self):
         """Returns a plams molecule object."""

qmctorch/solver/solver.py

@@ -413,9 +413,9 @@ def evaluate_grad_manual(self, lpos):
 
         if self.loss.method in ['energy', 'weighted-energy']:
 
-            ''' Get the gradient of the total energy
-            dE/dk = < (dpsi/dk)/psi (E_L - <E_L >) >
-            '''
+            # Get the gradient of the total energy
+            # dE/dk = < (dpsi/dk)/psi (E_L - <E_L >) >
+
 
             # compute local energy and wf values
             _, eloc = self.loss(lpos, no_grad=no_grad_eloc)

qmctorch/utils/hdf5_utils.py

@@ -249,6 +249,7 @@ def insert_data(obj, parent_grp, obj_name):
         insert_fn(obj, parent_grp, obj_name)
         # insert_type(obj, parent_grp, obj_name)
     except Exception as expt_message:
+        print(expt_message)
         print_insert_error(obj, obj_name)
 
 

qmctorch/utils/plot_data.py

@@ -75,7 +75,7 @@ def plot_walkers_traj(eloc, walkers='mean'):
     nstep, nwalkers = eloc.shape
     celoc = np.cumsum(eloc, axis=0).T
     celoc /= np.arange(1, nstep + 1)
-    
+
     if walkers is not None:
 
         if walkers == 'all':