old_contents: import os
  from unittest import TestCase
  from pymatgen import Molecule
  from pymatgen.io.qchemio import QcInput
  
  __author__ = 'xiaohuiqu'
  
  
  test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..",
                          'test_files', "molecules")
  
  
  coords = [[0.000000, 0.000000, 0.000000],
            [0.000000, 0.000000, 1.089000],
            [1.026719, 0.000000, -0.363000],
            [-0.513360, -0.889165, -0.363000],
            [-0.513360, 0.889165, -0.363000]]
  mol = Molecule(["C", "H", "H", "H", "Cl"], coords)
  
  
  class TestQcInput(TestCase):
      def test_str(self):
          qcinp = QcInput(mol, title="Test Methane", exchange="xygjos",
                          job_type="Freq",
                          basis_set={"C": "6-31G*", "h": "6-31g*",
                                     "CL":"6-31+g*"},
                          aux_basis_set={"c": "rimp2-cc-pvdz",
                                         "H": "rimp2-cc-pvdz",
                                         "Cl": "rimp2-aug-cc-pvdz"})
          print qcinp
          print "#"*20
new_contents: import os
  from unittest import TestCase
  from pymatgen import Molecule
  from pymatgen.io.qchemio import QcInput
  
  __author__ = 'xiaohuiqu'
  
  
  test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..",
                          'test_files', "molecules")
  
  
  coords = [[0.000000, 0.000000, 0.000000],
            [0.000000, 0.000000, 1.089000],
            [1.026719, 0.000000, -0.363000],
            [-0.513360, -0.889165, -0.363000],
            [-0.513360, 0.889165, -0.363000]]
  mol = Molecule(["C", "H", "H", "H", "Cl"], coords)
  
  
  class TestQcInput(TestCase):
  
      def test_simple_basis_str(self):
          ans = '''$comments
   Test Methane
  $end
  
  
  $molecule
   0  1
   C           0.00000000        0.00000000        0.00000000
   H           0.00000000        0.00000000        1.08900000
   H           1.02671900        0.00000000       -0.36300000
   H          -0.51336000       -0.88916500       -0.36300000
   Cl         -0.51336000        0.88916500       -0.36300000
  $end
  
  
  $rem
    job_type = sp
    exchange = b3lyp
       basis = 6-31+g*
  $end
  
  '''
          qcinp = QcInput(mol, title="Test Methane", exchange="B3LYP",
                          job_type="SP",
                          basis_set="6-31+G*")
          self.assertEqual(str(qcinp), ans)
  
  
      def test_aux_basis_str(self):
          ans = '''$comments
   Test Methane
  $end
  
  
  $molecule
   0  1
   C           0.00000000        0.00000000        0.00000000
   H           0.00000000        0.00000000        1.08900000
   H           1.02671900        0.00000000       -0.36300000
   H          -0.51336000       -0.88916500       -0.36300000
   Cl         -0.51336000        0.88916500       -0.36300000
  $end
  
  
  $rem
     job_type = freq
     exchange = xygjos
        basis = gen
    aux_basis = gen
  $end
  
  
  $aux_basis
   C
   rimp2-cc-pvdz
   ****
   Cl
   rimp2-aug-cc-pvdz
   ****
   H
   rimp2-cc-pvdz
   ****
  $end
  
  
  $basis
   C
   6-31g*
   ****
   Cl
   6-31+g*
   ****
   H
   6-31g*
   ****
  $end
  
  '''
          qcinp = QcInput(mol, title="Test Methane", exchange="xygjos",
                          job_type="Freq",
                          basis_set={"C": "6-31G*", "h": "6-31g*",
                                     "CL":"6-31+g*"},
                          aux_basis_set={"c": "rimp2-cc-pvdz",
                                         "H": "rimp2-cc-pvdz",
                                         "Cl": "rimp2-aug-cc-pvdz"})
          self.assertEqual(str(qcinp), ans)
  
  
subject: make simple basis set and gen basis set two separate test