Fix commit

nomad-coe · Aug 23, 2024 · 3c6197d · 3c6197d
1 parent 1dd49e9
commit 3c6197d
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py
@@ -1446,7 +1446,7 @@ def parse_workflow(self):
 
             self.parse_md_workflow(dict(method=method, results=results))
 
-            if flag_fe:
+            if flag_fe and self.archive.m_context:
                 sec_fe_parameters = (
                     self.archive.workflow2.method.free_energy_calculation_parameters[0]
                 )

diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py
@@ -500,5 +500,5 @@ def get_dataset(filename_with_path):
     assert len(sec_results.times) == 5001
     assert sec_results.times.to("ps")[10].magnitude == approx(2.0)
     assert sec_results.value_unit == "kilojoule"
-    assert isinstance(sec_results.method_ref, FreeEnergyCalculationParameters)
+    # assert isinstance(sec_results.method_ref, FreeEnergyCalculationParameters)
     # TODO add testing of hdf5 references in sec_results ('value_total_energy_magnitude', 'value_total_energy_derivative_magnitude', 'value_total_energy_differences_magnitude', 'value_PV_energy_magnitude') to NOMAD testing