Simplify reporting messages.

Co-authored-by: Lorenzo <[email protected]>

src/aiida_quantumespresso_hp/workflows/hubbard.py

@@ -421,12 +421,10 @@ def get_pseudos(self) -> dict:
 
  return results
 
- def relabel_onsite_hubbard(self, workchain):
+ def relabel_hubbard_structure(self, workchain) -> None:
  """Relabel the Hubbard structure if new types have been detected."""
  from aiida_quantumespresso.utils.hubbard import is_intersite_hubbard
 
- relabeling_message = ''
-
  if not is_intersite_hubbard(workchain.outputs.hubbard_structure.hubbard):
  for site in workchain.outputs.hubbard.dict.sites:
  if not site['type'] == site['new_type']:
@@ -436,12 +434,8 @@ def relabel_onsite_hubbard(self, workchain):
  self.ctx.current_hubbard_structure = result['hubbard_structure']
  if self.ctx.current_magnetic_moments is not None:
  self.ctx.current_magnetic_moments = result['starting_magnetization']
- relabeling_message = 'new types have been detected: relabeling the structure.'
- break
-
- if relabeling_message and self.inputs.meta_convergence:
- relabeling_message = relabeling_message[:-1] + ' and starting new iteration.'
- return relabeling_message
+ self.report('new types have been detected: relabeling the structure.')
+ return
 
  def run_relax(self):
  """Run the PwRelaxWorkChain to run a relax PwCalculation."""
@@ -600,15 +594,12 @@ def inspect_hp(self):
 
  if not self.should_check_convergence():
  self.ctx.current_hubbard_structure = workchain.outputs.hubbard_structure
- relabeling_message = self.relabel_onsite_hubbard(workchain)
+ self.relabel_hubbard_structure(workchain)
 
  if not self.inputs.meta_convergence:
  self.report('meta convergence is switched off, so not checking convergence of Hubbard parameters.')
  self.ctx.is_converged = True
 
- if relabeling_message:
- self.report(relabeling_message)
-
  def check_convergence(self):
  """Check the convergence of the Hubbard parameters."""
  workchain = self.ctx.workchains_hp[-1]
@@ -626,9 +617,7 @@ def check_convergence(self):
 
  # We check if new types were created, in which case we relabel the `HubbardStructureData`
  self.ctx.current_hubbard_structure = workchain.outputs.hubbard_structure
- relabeling_message = self.relabel_onsite_hubbard(workchain)
- if relabeling_message:
- self.report(relabeling_message)
+ self.relabel_hubbard_structure(workchain)
 
  if not len(ref_params) == len(new_params):
  self.report('The new and old Hubbard parameters have different lenghts. Assuming to be at the first cycle.')

tests/workflows/test_hubbard.py

@@ -476,50 +476,3 @@ def test_inspect_hp(generate_workchain_hubbard, generate_inputs_hubbard, generat
  process.ctx.workchains_hp = [generate_hp_workchain_node(exit_status=300)]
  result = process.inspect_hp()
  assert result == WorkChain.exit_codes.ERROR_SUB_PROCESS_FAILED_HP.format(iteration=process.ctx.iteration)
-
-
-@pytest.mark.usefixtures('aiida_profile')
-def test_relabel_onsite_hubbard(
- generate_workchain_hubbard, generate_inputs_hubbard, generate_hp_workchain_node, generate_hubbard_structure
-):
- """Test `SelfConsistentHubbardWorkChain.relabel_onsite_hubbard`."""
- from aiida.orm import Bool
- inputs = generate_inputs_hubbard()
-
- # Scenario 1: `meta_convergence` is False and intersite parameters are present
- process = generate_workchain_hubbard(inputs=inputs)
- process.setup()
-
- current_hubbard_structure = generate_hubbard_structure(u_value=1, only_u=True)
- process.ctx.current_hubbard_structure = current_hubbard_structure
- # Contains intersite parameters --> no relabeling
- workchain_hp = generate_hp_workchain_node(relabel=True, u_value=100, only_u=False)
- relabeling_message = process.relabel_onsite_hubbard(workchain_hp)
- assert relabeling_message == ''
-
- # Scenario 2: `meta_convergence` is False and only onsite parameters are present
- process = generate_workchain_hubbard(inputs=inputs)
- process.setup()
-
- current_hubbard_structure = generate_hubbard_structure(u_value=1, only_u=True)
- process.ctx.current_hubbard_structure = current_hubbard_structure
- # Contains only onsite parameters --> relabeling
- # `meta_convergence` is False, so relableing message should not contain
- # new iteration
- workchain_hp = generate_hp_workchain_node(relabel=True, u_value=100, only_u=True)
- relabeling_message = process.relabel_onsite_hubbard(workchain_hp)
- assert relabeling_message == 'new types have been detected: relabeling the structure.'
-
- # Scenario 3: `meta_convergence` is True and only onsite parameters are present
- inputs['meta_convergence'] = Bool(True)
- process = generate_workchain_hubbard(inputs=inputs)
- process.setup()
-
- current_hubbard_structure = generate_hubbard_structure(u_value=1, only_u=True)
- process.ctx.current_hubbard_structure = current_hubbard_structure
- # Contains only onsite parameters --> relabeling
- # `meta_convergence` is True, so relableing message should contain
- # new iteration
- workchain_hp = generate_hp_workchain_node(relabel=True, u_value=100, only_u=True)
- relabeling_message = process.relabel_onsite_hubbard(workchain_hp)
- assert relabeling_message == 'new types have been detected: relabeling the structure and starting new iteration.'