old_contents: #!/usr/bin/env python
  # encoding: utf-8
  
  ################################################################################
  #
  #   RMG - Reaction Mechanism Generator
  #
  #   Copyright (c) 2002-2015 Prof. William H. Green (whgreen@mit.edu), 
  #   Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu)
  #
  #   Permission is hereby granted, free of charge, to any person obtaining a
  #   copy of this software and associated documentation files (the "Software"),
  #   to deal in the Software without restriction, including without limitation
  #   the rights to use, copy, modify, merge, publish, distribute, sublicense,
  #   and/or sell copies of the Software, and to permit persons to whom the
  #   Software is furnished to do so, subject to the following conditions:
  #
  #   The above copyright notice and this permission notice shall be included in
  #   all copies or substantial portions of the Software.
  #
  #   THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
  #   IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
  #   FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
  #   THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
  #   LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
  #   FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
  #   DEALINGS IN THE SOFTWARE.
  #
  ################################################################################
  
  """
  This is the main executable script for CanTherm, a tool for computing chemical
  reaction rates and other properties used in detailed kinetics models using
  various methodologies and theories. To run CanTherm, use the command ::
  
      $ python cantherm.py FILE
  
  where ``FILE`` is the path to a CanTherm input file describing the job to
  execute. CanTherm will run the specified job, writing the output to
  ``output.py`` and a log to both the console and to ``cantherm.log``, with both
  files appearing in the same directory as the input file. Some additional
  command-line arguments are available; run the command ::
  
      $ python cantherm.py -h
  
  for more information.
  """
  
  import os
  import os.path
  import logging
  
  from rmgpy.cantherm.main import *
  
  cantherm = CanTherm()
  
  # Parse and validate the command-line arguments
  cantherm.parseCommandLineArguments()
  
  # Execute the job
  cantherm.execute()
  
  try:
      import psutil
      process = psutil.Process(os.getpid())
      rss, vms = process.get_memory_info()
      logging.info('Memory used: %.2f MB' % (rss / 1024.0 / 1024.0))
  except ImportError:
      logging.info('Optional package dependency "psutil" not found; memory profiling information will not be saved.')
new_contents: #!/usr/bin/env python
  # encoding: utf-8
  
  ################################################################################
  #
  #   RMG - Reaction Mechanism Generator
  #
  #   Copyright (c) 2002-2015 Prof. William H. Green (whgreen@mit.edu), 
  #   Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu)
  #
  #   Permission is hereby granted, free of charge, to any person obtaining a
  #   copy of this software and associated documentation files (the "Software"),
  #   to deal in the Software without restriction, including without limitation
  #   the rights to use, copy, modify, merge, publish, distribute, sublicense,
  #   and/or sell copies of the Software, and to permit persons to whom the
  #   Software is furnished to do so, subject to the following conditions:
  #
  #   The above copyright notice and this permission notice shall be included in
  #   all copies or substantial portions of the Software.
  #
  #   THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
  #   IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
  #   FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
  #   THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
  #   LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
  #   FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
  #   DEALINGS IN THE SOFTWARE.
  #
  ################################################################################
  
  """
  This is the main executable script for CanTherm, a tool for computing chemical
  reaction rates and other properties used in detailed kinetics models using
  various methodologies and theories. To run CanTherm, use the command ::
  
      $ python cantherm.py FILE
  
  where ``FILE`` is the path to a CanTherm input file describing the job to
  execute. CanTherm will run the specified job, writing the output to
  ``output.py`` and a log to both the console and to ``cantherm.log``, with both
  files appearing in the same directory as the input file. Some additional
  command-line arguments are available; run the command ::
  
      $ python cantherm.py -h
  
  for more information.
  """
  
  import os
  import os.path
  import logging
  
  from rmgpy.cantherm.main import *
  
  cantherm = CanTherm()
  
  # Parse and validate the command-line arguments
  cantherm.parseCommandLineArguments()
  
  # Execute the job
  cantherm.execute()
  
  try:
      import psutil
      process = psutil.Process(os.getpid())
      rss, vms = process.memory_info()
      logging.info('Memory used: %.2f MB' % (rss / 1024.0 / 1024.0))
  except ImportError:
      logging.info('Optional package dependency "psutil" not found; memory profiling information will not be saved.')
  
subject: Change Process.get_memory_info() to Process.memory_info() in Cantherm.