new_contents: #!/usr/bin/env python
  """
  Test pmd run about NN potential.
  
  Usage:
    test_nn.py [options]
  
  Options:
    -h, --help  Show this message and exit.
  """
  from __future__ import print_function
  
  import os
  from docopt import docopt
  import unittest
  
  __author__ = "RYO KOBAYASHI"
  __version__ = "170122"
  
  def get_init_epot(fname='out.pmd'):
      with open(fname,'r') as f:
          for line in f.readlines():
              if 'potential energy' in line:
                  dat = line.split()
                  epot = float(dat[2])
                  break
      return epot
                  
  
  class TestNN(unittest.TestCase):
  
      @classmethod
      def setUpClass(self):
          self._dir = os.path.dirname(os.path.abspath(__file__))
          os.chdir(self._dir)
          print('cd ../../pmd && make pmd')
          os.chdir('../../pmd')
          os.system('make pmd')
          os.chdir(self._dir)
          cmd = '../../pmd/pmd > out.pmd 2>&1'
          print(cmd)
          os.system(cmd)
          
      def test_nn(self):
          os.chdir(self._dir)
          eref = get_init_epot(fname='out.pmd.REF')
          epot = get_init_epot(fname='out.pmd')
          print('eref = {0:24.14e}'.format(eref))
          print('epot = {0:24.14e}'.format(epot))
          ediff = abs(eref-epot)
          print('ediff= {0:24.14e}'.format(ediff))
          self.assertLess(ediff,1.0e-10)
  
  
  if __name__ == "__main__":
  
      args = docopt(__doc__)
  
      unittest.main()
      
  
subject: test python script for test-NN added.