Skip to content

Commit

Permalink
removed old getting lambdas comment
Browse files Browse the repository at this point in the history
  • Loading branch information
jrudz committed Sep 4, 2024
1 parent 48c8159 commit 489575a
Showing 1 changed file with 1 addition and 9 deletions.
10 changes: 1 addition & 9 deletions atomisticparsers/gromacs/parser.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down

0 comments on commit 489575a

Please sign in to comment.