Arkane.py

#!/usr/bin/env python3

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# RMG - Reaction Mechanism Generator                                          #
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# Copyright (c) 2002-2020 Prof. William H. Green (whgreen@mit.edu),           #
# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu)   #
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"""
This is the main executable script for Arkane, a tool for computing chemical
reaction rates and other properties used in detailed kinetics models using
various methodologies and theories. To run Arkane, use the command ::

    $ python Arkane.py FILE

where ``FILE`` is the path to an Arkane input file describing the job to
execute. Arkane will run the specified job, writing the output to
``output.py`` and a log to both the console and to ``Arkane.log``, with both
files appearing in the same directory as the input file. Some additional
command-line arguments are available; run the command ::

    $ python Arkane.py -h

for more information.
"""

import os
import logging

from arkane.main import Arkane

arkane = Arkane()

# Parse and validate the command-line arguments
arkane.parse_command_line_arguments()

# Execute the job
arkane.execute()

try:
    import psutil

    process = psutil.Process(os.getpid())
    memory_info = process.memory_info()
    logging.info('Memory used: %.2f MB' % (memory_info.rss / 1024.0 / 1024.0))
except ImportError:
    logging.info('Optional package dependency "psutil" not found; memory profiling information will not be saved.')