diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 3f58c0d..429bdb3 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1307,15 +1307,7 @@ def get_free_energy_calculation_parameters(self): 'temperature': 'temperature', } - # getting lambdas from the mdp - # lambdas = { - # key: self.input_parameters.get(f'{key}-lambdas', '') - # for key in lambda_key_map.keys() - # } - # lambdas = { - # key: [to_float(i) for i in val.split()] for key, val in lambdas.items() - # } - # getting lambdas from the log + # get lambdas from the log lambdas = self.input_parameters.get('all-lambdas', {}) # ! unsure if the below placement of temperature-lambdas in the dict will always be exactly the same # TODO fix temperature-lambdas from being overwritten due to lack of indenting