def load_thermo_lib_by_path(path: str,
thermo_db: ThermoDatabase,
reload: bool = False):
"""
Load thermo library given its library path and store it into
the given RMG ThermoDatabase instance
Args:
path (str): Path to thermo library file
thermo_database (ThermoDatabase): RMG thermo database object
reload (bool): Whether to reload the library if this library is in the ThermoDatabase
"""
lib = ThermoLibrary()
try:
lib.load(path,
ThermoDatabase().local_context,
ThermoDatabase().global_context)
except FileNotFoundError:
print(f'The library file {path} does not exist.')
except (SyntaxError, ImportError):
print(f'The library file {path} is not valid.')
else:
if path in thermo_db.library_order and not reload:
print(f'The library {path} has already been loaded.')
return
elif path not in thermo_db.library_order:
thermo_db.library_order.append(path)
lib.label = path
lib.name = path
thermo_db.libraries[lib.label] = lib
print(f'The thermodynamics library {path} is loaded.')
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'))
