import argparse
import os
from rmgpy.data.thermo import ThermoLibrary
if __name__ == '__main__':
parser = argparse.ArgumentParser()
parser.add_argument('inputPath', metavar='INPUT', type=str, nargs=1,
help='the input path of the RMG-Java thermo library directory')
parser.add_argument('libraryName', metavar='OUTPUT', type=str, nargs=1,
help='the libraryName for the RMG-Py format thermo library')
args = parser.parse_args()
inputPath = args.inputPath[0]
libraryName = args.libraryName[0]
library = ThermoLibrary()
library.loadOld(
dictstr = os.path.join(inputPath, 'Dictionary.txt'),
treestr = '',
libstr = os.path.join(inputPath, 'Library.txt'),
numParameters = 12,
numLabels = 1,
pattern = False,
)
library.name = libraryName
# Save in Py format
library.save(os.path.join('input/thermo/libraries/', libraryName+'.py'))
metavar='INPUT',
type=str,
nargs=1,
help='the input path of the RMG-Java thermo library directory')
parser.add_argument(
'libraryName',
metavar='OUTPUT',
type=str,
nargs=1,
help='the libraryName for the RMG-Py format thermo library')
args = parser.parse_args()
inputPath = args.inputPath[0]
libraryName = args.libraryName[0]
library = ThermoLibrary()
library.loadOld(
dictstr=os.path.join(inputPath, 'Dictionary.txt'),
treestr='',
libstr=os.path.join(inputPath, 'Library.txt'),
numParameters=12,
numLabels=1,
pattern=False,
)
library.name = libraryName
# Save in Py format
library.save(
os.path.join(settings['database.directory'], 'thermo', 'libraries',
libraryName + '.py'))
