Révision 03fab2dd tests/test_dos_input.py

b/tests/test_dos_input.py
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        self.assertRaises(ValueError, str2lst, '3 ((6 7) 8) 4')
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class TestCheckInpFile(unittest.TestCase):


  		





  
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    def test_good(self):


  		





  
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        self.assertEqual(check_inp_file('cp2k.inp', 'cp2k'), None)


  		





  
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    def test_bad(self):


  		





  
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        self.assertRaises(UnboundLocalError, check_inp_file, 'cp2k.sub', 'cp2k')


  		





  
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class TestGoodInput(unittest.TestCase):


  		





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    read_input('good.inp')


  		





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  ......




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                    'max_qw': 5,


  		





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                    'special_atoms': [('Fe1', 'Fe'), ('Fe2', 'Fe'),


  		





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                                      ('O1', 'O')],


  		





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                    'isol_inp_file': 'isolated.inp',


  		





  
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                    'isol_inp_file': 'cp2k.inp',


  		





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                    'molec_file': 'acetic.xyz',


  		





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                    'cluster_magns': ['energy', 'moi'],


  		





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                    'num_conformers': 100,


  		












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