cantherm.py

#!/usr/bin/env python
# encoding: utf-8

################################################################################
#
#   RMG - Reaction Mechanism Generator
#
#   Copyright (c) 2002-2009 Prof. William H. Green (whgreen@mit.edu) and the
#   RMG Team (rmg_dev@mit.edu)
#
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#   to deal in the Software without restriction, including without limitation
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#   Software is furnished to do so, subject to the following conditions:
#
#   The above copyright notice and this permission notice shall be included in
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#   THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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"""
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()

import psutil
process = psutil.Process(os.getpid())
rss, vms = process.get_memory_info()
logging.info('Memory used: %.2f MB' % (rss / 1024.0 / 1024.0))