Fix bug in the hubbard outline

src/aiida_quantumespresso_hp/workflows/hubbard.py

@@ -158,9 +158,7 @@ def define(cls, spec):
  ),
  cls.run_hp,
  cls.inspect_hp,
- if_(cls.should_check_convergence)(
- cls.check_convergence,
- ),
+ cls.check_convergence,
  if_(cls.should_clean_workdir)(
  cls.clean_iteration,
  )
@@ -628,6 +626,9 @@ def check_convergence(self):
  self.ctx.current_magnetic_moments = result['starting_magnetization']
  break
 
+ if not self.should_check_convergence():
+ return
+
  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.')
  return

src/aiida_quantumespresso_hp/workflows/protocols/hubbard.yaml

@@ -6,7 +6,7 @@ default_inputs:
  tolerance_intersite: 0.01
  radial_analysis:
  radius_max: 10.0 # in Angstrom
- thr: 0.01
+ thr: 0.1
  nn_finder: 'crystal'
  scf:
  kpoints_distance: 0.4

tests/workflows/test_hubbard.py

@@ -257,6 +257,8 @@ def test_radial_analysis(
 
  We want to make sure `rmax` is in `hp.parameters`.
  """
+ from aiida.orm import load_node
+
  inputs = generate_inputs_hubbard()
  inputs['radial_analysis'] = Dict({}) # no need to specify inputs, it will use the defaults
  process = generate_workchain_hubbard(inputs=inputs)
@@ -265,8 +267,9 @@ def test_radial_analysis(
  process.ctx.workchains_scf = [generate_scf_workchain_node(remote_folder=True)]
  process.run_hp()
 
- # parameters = process.ctx['workchains_hp'][-1].inputs['hp']['parameters'].get_dict()
- # assert 'rmax' in parameters
+ node = load_node(process.ctx['workchains_hp'][-1].pk)
+ parameters = node.inputs['hp']['parameters'].get_dict()
+ assert 'rmax' in parameters['INPUTHP']
 
 
 @pytest.mark.usefixtures('aiida_profile')