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Arkane.py
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Arkane.py
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#!/usr/bin/env python
# -*- coding: utf-8 -*-
###############################################################################
# #
# RMG - Reaction Mechanism Generator #
# #
# Copyright (c) 2002-2019 Prof. William H. Green ([email protected]), #
# Prof. Richard H. West ([email protected]) and the RMG Team ([email protected]) #
# #
# 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 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()
# Parse and validate the command-line arguments
arkane.parseCommandLineArguments()
# 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.')