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Add import thermo library from RMG-Java script.
Automatically saves into the appropriate input/thermo/libraries directory as a .py file.
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importJavaThermoLibrary.py

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#!/usr/bin/env python
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# encoding: utf-8
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"""
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This script imports an individual RMG-Java themo library from a local directory and saves the output
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thermo library py file into a path of the user's choosing. This library will be automatically
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saved to libraryname.py in the input/thermo/libraries directory and can
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be used directly as an RMG-Py thermo library.
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usage:
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importJavaThermoLibrary.py [-h] INPUT LIBRARYNAME
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positional arguments:
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INPUT the input path of the RMG-Java thermo library directory
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LIBRARYNAME the libraryname for the RMG-Py format thermo library
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"""
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import argparse
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import os
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from rmgpy.data.thermo import ThermoLibrary
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if __name__ == '__main__':
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parser = argparse.ArgumentParser()
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parser.add_argument('inputPath', metavar='INPUT', type=str, nargs=1,
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help='the input path of the RMG-Java thermo library directory')
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parser.add_argument('libraryName', metavar='OUTPUT', type=str, nargs=1,
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help='the libraryName for the RMG-Py format thermo library')
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args = parser.parse_args()
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inputPath = args.inputPath[0]
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libraryName = args.libraryName[0]
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library = ThermoLibrary()
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library.loadOld(
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dictstr = os.path.join(inputPath, 'Dictionary.txt'),
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treestr = '',
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libstr = os.path.join(inputPath, 'Library.txt'),
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numParameters = 12,
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numLabels = 1,
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pattern = False,
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)
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library.name = libraryName
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# Save in Py format
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library.save(os.path.join('input/thermo/libraries/', libraryName+'.py'))

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