tmp commit

Author: mbercx

src/aiida_quantumespresso/workflows/pw/base.py

@@ -599,9 +599,8 @@ def handle_electronic_convergence_not_reached(self, calculation):
         if 'scf_failed_once' not in self.ctx:
             nbnd_new = nbnd_cur + max(int(nbnd_cur * self.defaults.delta_factor_nbnd), self.defaults.delta_minimum_nbnd)
             self.ctx.inputs.parameters['SYSTEM']['nbnd'] = nbnd_new
-            self.ctx.inputs.parameters['ELECTRONS']['electron_maxstep'] = 200
             self.report(
-                f'First SCF failure encountered: increasing number of bands to {nbnd_new} and `electron_maxstep` to 200'
+                f'First SCF failure encountered: increasing number of bands to {nbnd_new}'
             )
             self.ctx.scf_failed_once = True
 
@@ -627,7 +626,7 @@ def handle_electronic_convergence_not_reached(self, calculation):
 
         if 'diagonalizations' not in self.ctx:
             # Initialize a list to track diagonalisations that haven't been tried in reverse order or preference
-            self.ctx.diagonalizations = [value for value in ['cg', 'paro', 'ppcg', 'david'] if value != diagonalization.lower()]
+            self.ctx.diagonalizations = [value for value in ['cg', 'paro', 'ppcg', 'rmm-paro', 'david'] if value != diagonalization.lower()]
 
         try:
             new = self.ctx.diagonalizations.pop()
@@ -654,6 +653,8 @@ def handle_electronic_convergence_not_reached(self, calculation):
             self.report_error_handled(calculation, action)
             return ProcessHandlerReport(True)
 
+        return ProcessHandlerReport(True)
+
     @process_handler(priority=420, exit_codes=[
         PwCalculation.exit_codes.WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED,
     ])

tests/conftest.py

@@ -246,6 +246,7 @@ def _generate_calc_job_node(
             filename = os.path.join(entry_point_name[len('quantumespresso.'):], test_name)
             filepath_folder = os.path.join(basepath, 'parsers', 'fixtures', filename)
             filepath_input = os.path.join(filepath_folder, 'aiida.in')
+            print(basepath)
 
         entry_point = format_entry_point_string('aiida.calculations', entry_point_name)
 
@@ -640,7 +641,7 @@ def _generate_inputs_pw():
         structure = generate_structure()
         inputs = {
             'code': fixture_code('quantumespresso.pw'),
-            'structure': generate_structure(),
+            'structure': structure,
             'kpoints': generate_kpoints_mesh(2),
             'parameters': parameters,
             'pseudos': {kind: generate_upf_data(kind) for kind in structure.get_kind_names()},

tests/workflows/pw/test_base.py

@@ -67,19 +67,29 @@ def test_handle_out_of_walltime_structure_changed(generate_workchain_pw, generat
     assert result.status == 0
 
 
-def test_handle_electronic_convergence_not_reached(generate_workchain_pw, fixture_localhost, generate_remote_data):
+def test_handle_electronic_convergence_not_reached(
+        generate_workchain_pw, fixture_localhost, generate_remote_data, generate_structure,
+        generate_calc_job_node
+    ):
     """Test `PwBaseWorkChain.handle_electronic_convergence_not_reached`."""
     remote_data = generate_remote_data(computer=fixture_localhost, remote_path='/path/to/remote')
 
     process = generate_workchain_pw(
         exit_code=PwCalculation.exit_codes.ERROR_ELECTRONIC_CONVERGENCE_NOT_REACHED,
-        pw_outputs={'remote_folder': remote_data}
+        pw_outputs={'remote_folder': remote_data},
     )
     process.setup()
 
+    cj_node = generate_calc_job_node('quantumespresso.pw', fixture_localhost, 'test')
+
+    print(cj_node.outputs.output_parameters.get_dict()) 
+
+    process.ctx.structure = generate_structure('2D-xy-arsenic')
+
     process.ctx.inputs.parameters['ELECTRONS']['mixing_beta'] = 0.5
 
     result = process.handle_electronic_convergence_not_reached(process.ctx.children[-1])
+
     assert isinstance(result, ProcessHandlerReport)
     assert process.ctx.inputs.parameters['ELECTRONS']['mixing_beta'] == \
         process.defaults.delta_factor_mixing_beta * 0.5