Fix parsing for different cases and add test

src/aiida_quantumespresso/parsers/pw.py

@@ -227,6 +227,7 @@ def is_ionically_converged(self, trajectory, except_final_scf=False):
         :param trajectory: the output trajectory data
         :param except_final_scf: if True will return whether the calculation is converged except for the final scf.
         """
+        from aiida_quantumespresso.calculations import _uppercase_dict
         from aiida_quantumespresso.utils.defaults.calculation import pw
         from aiida_quantumespresso.utils.validation.trajectory import verify_convergence_trajectory
 
@@ -236,7 +237,10 @@ def is_ionically_converged(self, trajectory, except_final_scf=False):
         threshold_stress = parameters.get('CELL', {}).get('press_conv_thr', pw.press_conv_thr)
         external_pressure = parameters.get('CELL', {}).get('press', 0)
 
-        fixed_coords = self.node.inputs.settings.get_dict().get('fixed_coords', None)
+        if 'settings' in self.node.inputs:
+            settings = _uppercase_dict(self.node.inputs.settings.get_dict(), dict_name='settings')
+
+        fixed_coords = settings.get('FIXED_COORDS', None)
 
         # Through the `cell_dofree` the degrees of freedom of the cell can be constrained, which makes the threshold on
         # the stress hard to interpret. Therefore, unless the `cell_dofree` is set to the default `all` where the cell

tests/parsers/test_pw.py

@@ -404,7 +404,10 @@ def test_pw_npools_too_high_not_error(fixture_localhost, generate_calc_job_node,
 
 
 @pytest.mark.parametrize('calculation', ('relax', 'vc-relax'))
-def test_fixed_coords(fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs, calculation):
+@pytest.mark.parametrize('settings_key', ('fixed_coords', 'FIXED_COORDS'))
+def test_fixed_coords(
+    fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs, calculation, settings_key
+):
     """Test the parsing of a successful calculation that has specified a ``fixed_coords`` setting.
 
     The output files of this test were generated for a calculation of a FCC Si supercell where
@@ -414,7 +417,7 @@ def test_fixed_coords(fixture_localhost, generate_calc_job_node, generate_parser
     entry_point_parser = 'quantumespresso.pw'
 
     inputs = generate_inputs(
-        calculation_type=calculation, settings={'fixed_coords': [[True, True, True], [True, True, False]]}
+        calculation_type=calculation, settings={settings_key: [[True, True, True], [True, True, False]]}
     )
     node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, name, inputs)
     parser = generate_parser(entry_point_parser)