Fixed undefined eFermi variable and lint issues

octopusparser/aseoct.py

@@ -63,7 +63,6 @@ def read_eigenvalues_file(fd):
             eigs[-1].setdefault(spin, []).append(float(eig))
             occs[-1].setdefault(spin, []).append(float(occ))
 
-
     nkpts = len(kpts)
     nspins = len(eigs[0])
     nbands = len(eigs[0][spin])
@@ -180,6 +179,7 @@ def block2list(namespace, lines, header=None):
         block.append(tokens)
     return name, block
 
+
 class OctNamespace:
     def __init__(self):
         self.names = {}
@@ -326,10 +326,10 @@ def read_static_info_eigenvalues_efermi(fd, energy_unit):
 
     values_sknx = {}
 
+    eFermi = None
     nbands = 0
     for line in fd:
         line = line.strip()
-        #print('\t\t' , line)
         if line.startswith('#'):
             continue
         if line.startswith('Fermi'):  # tmk
@@ -361,12 +361,15 @@ def read_static_info_eigenvalues_efermi(fd, energy_unit):
     occ_skn = occ_skn.transpose(1, 0, 2).copy()
     assert eps_skn.flags.contiguous
     # print('save to dictionary: ', nspins, nkpts, nbands, eps_skn, occ_skn, eFermi)
-    return dict(nspins=nspins,
+    info_dict = dict(nspins=nspins,
                      nkpts=nkpts,
                      nbands=nbands,
                      eigenvalues=eps_skn,
-                occupations=occ_skn,
-                efermi=eFermi)
+                     occupations=occ_skn)
+    if eFermi is not None:
+        # not all Octopus' output might report the Fermi energy
+        info_dict['efermi'] = eFermi
+    return info_dict
 
 
 def read_static_info_energy(fd, energy_unit):

octopusparser/parser_octopus.py

@@ -57,6 +57,7 @@ is largely irrelevant.
 
 metaInfoEnv = None
 
+
 def parse_infofile(meta_info_env, pew, fname):
     # print('\n\n### parse_infofile()')
     # print('\tPROBLEM: {}\n\t{} ' .format(fname, 'should be static/info!!'))
@@ -237,6 +238,7 @@ def parse_coordinates_from_parserlog(fname):
 def normalize_names(names):
     return [name.lower() for name in names]
 
+
 # Dictionary of all meta info:
 normalized2real = None
 
@@ -246,6 +248,7 @@ parser_info = {
     "version": "1.0"
 }
 
+
 def read_parser_log(path):
     exec_kwargs = {}
     # print("\n\nPATH: ", path) # 'exec/parser.log'
@@ -326,8 +329,9 @@ def override_keywords(kwargs, parser_log_kwargs):
             #       '%s obtained from parser log'
             #       % (name, kwargs[name], parser_log_kwargs[name]),
             #       file=fd)
-            logging.debug('Keyword %s with value %s overridden by value '
-                '%s obtained from parser log'
+            logging.debug(
+                ('Keyword %s with value %s overridden by value '
+                 '%s obtained from parser log')
                 % (name, kwargs[name], parser_log_kwargs[name]))
 
             outkwargs[name] = parser_log_kwargs[name]