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jrudz committed Jun 20, 2024
1 parent 26395a3 commit a6bea18
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1 change: 1 addition & 0 deletions atomisticparsers/gromacs/parser.py
Original file line number Diff line number Diff line change
Expand Up @@ -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()
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