Fix exit status when convergence is not met (#56)

Fixes #55

Exit status 0 was given when at the last iteration
no self-consistency (of Hubbard parameters) was
reached. This is misleading, and a new exit code is
added to highlitght better this condition.

src/aiida_quantumespresso_hp/workflows/hubbard.py

@@ -182,6 +182,9 @@ def define(cls, spec):
  spec.exit_code(405, 'ERROR_NON_INTEGER_TOT_MAGNETIZATION',
  message='The scf PwBaseWorkChain sub process in iteration {iteration}'\
  'returned a non integer total magnetization (threshold exceeded).')
+
+ spec.exit_code(601, 'ERROR_CONVERGENCE_NOT_REACHED',
+ message='The Hubbard parameters did not converge at the last iteration #{iteration}')
  # yapf: enable
 
  @classmethod
@@ -646,9 +649,14 @@ def check_convergence(self):
 
  def run_results(self):
  """Attach the final converged Hubbard U parameters and the corresponding structure."""
- self.report(f'Hubbard parameters self-consistently converged in {self.ctx.iteration} iterations')
  self.out('hubbard_structure', self.ctx.current_hubbard_structure)
 
+ if self.ctx.is_converged:
+ self.report(f'Hubbard parameters self-consistently converged in {self.ctx.iteration} iterations')
+ else:
+ self.report(f'Hubbard parameters did not converge at the last iteration #{self.ctx.iteration}.')
+ return self.exit_codes.ERROR_CONVERGENCE_NOT_REACHED.format(iteration=self.ctx.iteration)
+
  def should_clean_workdir(self):
  """Whether to clean the work directories at each iteration."""
  return self.inputs.clean_workdir.value

tests/workflows/test_hubbard.py

@@ -374,6 +374,8 @@ def test_not_converged_check_convergence(
  generate_workchain_hubbard, generate_hp_workchain_node, generate_inputs_hubbard, generate_hubbard_structure
 ):
  """Test when `SelfConsistentHubbardWorkChain.check_convergence` is not at convergence."""
+ from aiida_quantumespresso_hp.workflows.hubbard import SelfConsistentHubbardWorkChain as WorkChain
+
  inputs = generate_inputs_hubbard()
  process = generate_workchain_hubbard(inputs=inputs)
 
@@ -391,6 +393,11 @@ def test_not_converged_check_convergence(
  process.check_convergence()
  assert not process.ctx.is_converged
 
+ result = process.run_results()
+ assert 'hubbard_structure' in process.outputs
+ assert process.outputs['hubbard_structure'] == process.ctx.workchains_hp[-1].outputs['hubbard_structure']
+ assert result == WorkChain.exit_codes.ERROR_CONVERGENCE_NOT_REACHED.format(iteration=process.ctx.iteration)
+
 
 @pytest.mark.usefixtures('aiida_profile')
 def test_relabel_check_convergence(