diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index baa78ba5..7fe74043 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1230,7 +1230,7 @@ def get_free_energy_calculation_parameters(self): key: [to_float(i) for i in val.split()] for key, val in lambdas.items() } free_energy_parameters["lambdas"] = [ - {"kind": nomad_key, "value": lambdas[gromacs_key]} + {"type": nomad_key, "value": lambdas[gromacs_key]} for gromacs_key, nomad_key in lambda_key_map.items() if lambdas[gromacs_key] ] diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index a35ac295..a2927d85 100644 --- a/tests/test_gromacsparser.py +++ b/tests/test_gromacsparser.py @@ -483,9 +483,9 @@ def get_dataset(filename_with_path): assert sec_method.type == "alchemical" sec_lambdas = sec_method.lambdas assert len(sec_lambdas) == 7 - assert sec_lambdas[2].kind == "vdw" + assert sec_lambdas[2].type == "vdw" assert sec_lambdas[2].value[2] == 0.2 - assert sec_lambdas[-1].kind == "temperature" + assert sec_lambdas[-1].type == "temperature" assert sec_lambdas[-1].value[2] == 0.0 assert sec_method.lambda_index == 7 assert sec_method.atom_indices.shape == (1,)