kind to type

nomad-coe · Feb 29, 2024 · eaad4bb · eaad4bb
1 parent 7cc3a55
commit eaad4bb
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git 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
@@ -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,)