diff --git a/arkane/input.py b/arkane/input.py index 2e7788b46d..9e36c6cd14 100644 --- a/arkane/input.py +++ b/arkane/input.py @@ -60,6 +60,7 @@ from rmgpy.thermo.wilhoit import Wilhoit from rmgpy.kinetics.uncertainties import RateUncertainty from rmgpy.transport import TransportData +from rmgpy.data.solvation import SoluteTSData from rmgpy.util import as_list from arkane.common import is_pdep @@ -635,6 +636,7 @@ def load_input_file(path): 'database': database, # Jobs 'kinetics': kinetics, + 'SoluteTSData': SoluteTSData, 'statmech': statmech, 'thermo': thermo, 'pressureDependence': pressureDependence, @@ -652,10 +654,15 @@ def load_input_file(path): load_necessary_databases() with open(path, 'r') as f: + content = f.read() try: - exec(f.read(), global_context, local_context) - except (NameError, TypeError, SyntaxError): + exec(content, global_context, local_context) + except (NameError, TypeError, SyntaxError) as e: logging.error('The input file {0!r} was invalid:'.format(path)) + line_number = e.__traceback__.tb_next.tb_lineno + logging.error(f'Error occurred at or near line {line_number} of {path}.') + lines = content.splitlines() + logging.error(f'Line: {lines[line_number - 1]}') raise model_chemistry = local_context.get('modelChemistry', None)