Cleanup feff.

pymatgen/io/feff/inputs.py

@@ -243,8 +243,8 @@ def from_string(header_str):
             h = Header(struct, source, comment2)
 
             return h
-        else:
-            return "Header not generated by pymatgen, cannot return header object"
+
+        raise ValueError("Header not generated by pymatgen, cannot return header object")
 
     def __str__(self):
         """
@@ -356,7 +356,7 @@ def atoms_string_from_file(filename):
                     find_atoms = line.find("ATOMS")
                     if find_atoms >= 0:
                         coords = 1
-                if coords == 1 and not ("END" in line):
+                if coords == 1 and "END" not in line:
                     atoms_str.append(line.replace("\r", ""))
 
         return ''.join(atoms_str)
@@ -524,8 +524,8 @@ def get_string(self, sort_keys=False, pretty=False):
                 lines.append([k, self._stringify_val(self[k])])
         if pretty:
             return tabulate(lines)
-        else:
-            return str_delimited(lines, None, " ")
+
+        return str_delimited(lines, None, " ")
 
     @staticmethod
     def _stringify_val(val):
@@ -534,8 +534,8 @@ def _stringify_val(val):
         """
         if isinstance(val, list):
             return " ".join([str(i) for i in val])
-        else:
-            return str(val)
+
+        return str(val)
 
     def __str__(self):
         return self.get_string()
@@ -580,7 +580,7 @@ def from_file(filename="feff.inp"):
                     else:
                         params[key] = val
             if ieels >= 0:
-                if i >= ieels and i <= ieels_max:
+                if ieels <= i <= ieels_max:
                     if i == ieels + 1:
                         if int(line.split()[1]) == 1:
                             ieels_max -= 1
@@ -618,8 +618,7 @@ def proc_val(key, val):
         def smart_int_or_float(numstr):
             if numstr.find(".") != -1 or numstr.lower().find("e") != -1:
                 return float(numstr)
-            else:
-                return int(numstr)
+            return int(numstr)
 
         try:
             if key.lower() == 'cif':
@@ -641,10 +640,7 @@ def smart_int_or_float(numstr):
             if key in boolean_type_keys:
                 m = re.search(r"^\W+([TtFf])", val)
                 if m:
-                    if m.group(1) == "T" or m.group(1) == "t":
-                        return True
-                    else:
-                        return False
+                    return m.group(1) in ["T", "t"]
                 raise ValueError(key + " should be a boolean type!")
 
             if key in float_type_keys:
@@ -696,8 +692,7 @@ def __add__(self, other):
         for k, v in other.items():
             if k in self and v != self[k]:
                 raise ValueError("Tags have conflicting values!")
-            else:
-                params[k] = v
+            params[k] = v
         return Tags(params)
 
 
@@ -925,7 +920,6 @@ def get_absorbing_atom_symbol_index(absorbing_atom, structure):
     """
     if isinstance(absorbing_atom, str):
         return absorbing_atom, structure.indices_from_symbol(absorbing_atom)[0]
-    elif isinstance(absorbing_atom, int):
+    if isinstance(absorbing_atom, int):
         return str(structure[absorbing_atom].specie), absorbing_atom
-    else:
-        raise ValueError("absorbing_atom must be either specie symbol or site index")
+    raise ValueError("absorbing_atom must be either specie symbol or site index")

pymatgen/io/feff/outputs.py

@@ -361,7 +361,7 @@ def e_fermi(self):
         """
         Returns the fermi level in eV.
         """
-        return (self.energies[0] - self.relative_energies[0])
+        return self.energies[0] - self.relative_energies[0]
 
     @property
     def source(self):

pymatgen/io/feff/sets.py

@@ -10,18 +10,18 @@
 runs.
 """
 
-import sys
-import os
 import abc
-from copy import deepcopy
 import logging
+import os
+import sys
+from copy import deepcopy
 
-from monty.serialization import loadfn
+import numpy as np
 from monty.json import MSONable
 from monty.os.path import zpath
+from monty.serialization import loadfn
 
 from pymatgen.io.feff.inputs import Atoms, Tags, Potential, Header
-import numpy as np
 
 __author__ = "Kiran Mathew"
 __credits__ = "Alan Dozier, Anubhav Jain, Shyue Ping Ong"
@@ -168,7 +168,7 @@ def __init__(self, absorbing_atom, structure, radius, config_dict,
             del self.config_dict["_del"]
         # k-space feff only for small systems. The hardcoded system size in
         # feff is around 14 atoms.
-        self.small_system = True if (len(self.structure) < 14 and 'EXAFS' not in self.config_dict) else False
+        self.small_system = len(self.structure) < 14 and 'EXAFS' not in self.config_dict
 
     def header(self, source='', comment=''):
         """
@@ -300,6 +300,8 @@ def from_directory(input_dir):
                                config_dict=CONFIG, edge=sub_d["parameters"]["EDGE"],
                                nkpts=1000, user_tag_settings=sub_d["parameters"])
 
+        raise ValueError("Bad input directory.")
+
 
 class MPXANESSet(FEFFDictSet):
     """