Unused variables

Author: tjduigna

exatomic/gaussian/output.py

@@ -163,8 +163,6 @@ def _padx(srs): return [0] + srs.tolist() + [df.shape[0]]
         df.rename(columns={0: 'alpha', 1: 'd'}, inplace=True)
         # Deduplicate basis sets and expand 'SP' shells if present
         df, setmap = deduplicate_basis_sets(df, sp=sp)
-        try: df.drop([2, 3], axis=1, inplace=True)
-        except ValueError: pass
         spherical = '5D' in self[found[_rebas03][0]]
         if df['L'].max() < 2:
             spherical = True

exatomic/molcas/output.py

@@ -207,7 +207,6 @@ def add_overlap(self, path):
             if 'irrep' not in self.momatrix:
                 raise Exception("Trying to set symmetrized overlap with "
                                 "desymmetrized MOMatrix data.")
-                return
             ovl = pd.DataFrame(np.array(hdf._hdf['AO_OVERLAP_MATRIX']),
                                columns=('coef',))
             ovl['irrep'] = self.momatrix['irrep']
@@ -336,7 +335,7 @@ def parse_basis_set_order(self):
         self.basis_set_order = df
         shls = []
         grps = df.groupby(['irrep', 'center', 'L', 'ml'])
-        for (irrep, cen, L, ml), grp in grps:
+        for (_, cen, L, ml), grp in grps:
             shl = 0
             for _ in grp.index:
                 shls.append(shl)
@@ -555,7 +554,7 @@ def __init__(self, *args, **kwargs):
 def _add_unique_tags(atom):
     """De-duplicates atom identifier in symmetrized calcs."""
     utags = []
-    for cen, tag in zip(atom['center'], atom['tag']):
+    for tag in atom['tag']:
         utag = tag
         while utag in utags:
             utag = ''.join(filter(str.isalpha, utag)) + \

exatomic/nbo/inputs.py

@@ -148,7 +148,7 @@ def _obtain_arrays(uni):
         raise Exception("Need to figure out basis desymmetrization.")
     else:
         center = uni.basis_set_order['center'].values.copy()
-    kwargs = {'center': uni.basis_set_order['center'].values.copy(),
+    kwargs = {'center': center,
               'nshell': uni.atom['set'].map(shells).sum(),
               'nexpnt': uni.atom['set'].map(expnts).sum(),
                    'L': uni.basis_set_order['L'].values}