diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index d9c9c79..45fe551 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1458,6 +1458,7 @@ def parse_workflow(self): sec_fe.value_total_energy_differences_magnitude = columns[:, 2:-1] sec_fe.value_PV_energy_magnitude = columns[:, -1] + # comment def parse_input(self): sec_run = self.archive.run[-1] sec_input_output_files = x_gromacs_section_input_output_files()