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.')
def load_thermo_lib_by_path(path: str, thermo_db: ThermoDatabase):
"""
Load thermo library given its path. This is really helpful when the
library is not located in the RMG-database.
Args:
path (str): Path to thermo library file
thermo_database (ThermoDatabase): RMG thermo database object
"""
if not os.path.exists(path):
raise ValueError(f'The library file {path} does not exist.')
if path not in thermo_db.library_order:
lib = ThermoLibrary()
try:
lib.load(path,
ThermoDatabase().local_context,
ThermoDatabase().global_context)
except:
raise ValueError(f'The library file {path} is not vaild.')
return
else:
lib.label = path
thermo_db.libraries[lib.label] = lib
thermo_db.library_order.append(lib.label)
print(f'Loading thermo library {os.path.split(path)[1]} '
f'from {os.path.split(path)[0]} ...')
else:
print(f'The library {path} has already been loaded')
def read_thermo_lib_by_path(lib_path, thermo_db):
"""
Read thermo library given its library path
Args:
lib_path (str): Path to thermo library file
thermo_database (ThermoDatabase): RMG thermo database object
"""
if not os.path.exists(lib_path):
logging.error('The library file %s does not exist.' %(lib_path))
return
if lib_path not in thermo_db.library_order:
lib = ThermoLibrary()
try:
lib.load(lib_path, ThermoDatabase().local_context,
ThermoDatabase().global_context)
except:
logging.error('The library file %s is not vaild.' % (lib_path))
return
else:
lib.label = lib_path
thermo_db.libraries[lib.label] = lib
thermo_db.library_order.append(lib.label)
logging.info('Loading thermodynamics library {1} from {0} ...'.format(
os.path.split(lib_path)[0], os.path.split(lib_path)[1]),)
else:
logging.warning('The library %s has already been loaded' %(lib_path))
