SelfConsistentHubbardWorkChain: fix run_scf_fixed_magnetic

This method had a left-over call to `.out` which was renamed in
`aiida-core==1.0.0` to `.outputs`. A test is added that now actually
calls this outline step.

aiida_quantumespresso_hp/workflows/hubbard.py

@@ -374,7 +374,7 @@ def run_scf_fixed_magnetic(self):
  run with smeared occupations.
  """
  previous_workchain = self.ctx.workchains_scf[-1]
- previous_parameters = previous_workchain.out.output_parameters
+ previous_parameters = previous_workchain.outputs.output_parameters
 
  inputs = self.get_inputs(PwBaseWorkChain, 'scf')
  inputs.pw.parameters['CONTROL']['calculation'] = 'scf'

tests/conftest.py

@@ -275,12 +275,13 @@ def _generate_parser(entry_point_name):
 
 
 @pytest.fixture
-def generate_inputs_pw(fixture_code, generate_structure, generate_kpoints_mesh):
+def generate_inputs_pw(fixture_code, generate_structure, generate_kpoints_mesh, generate_upf_family):
  """Generate default inputs for a `PwCalculation."""
 
- def _generate_inputs_pw(parameters=None):
+ def _generate_inputs_pw(parameters=None, structure=None):
  """Generate default inputs for a `PwCalculation."""
  from aiida.orm import Dict
+ from aiida.orm.nodes.data.upf import get_pseudos_from_structure
  from aiida_quantumespresso.utils.resources import get_default_options
 
  parameters_base = {'CONTROL': {'calculation': 'scf'}, 'SYSTEM': {'ecutrho': 240.0, 'ecutwfc': 30.0}}
@@ -290,14 +291,17 @@ def _generate_inputs_pw(parameters=None):
 
  inputs = {
  'code': fixture_code('quantumespresso.pw'),
- 'structure': generate_structure(),
+ 'structure': structure or generate_structure(),
  'kpoints': generate_kpoints_mesh(2),
  'parameters': Dict(dict=parameters_base),
  'metadata': {
  'options': get_default_options()
  }
  }
 
+ family = generate_upf_family(inputs['structure'])
+ inputs['pseudos'] = get_pseudos_from_structure(inputs['structure'], family.label)
+
  return inputs
 
  return _generate_inputs_pw
@@ -341,7 +345,7 @@ def _generate_inputs_hubbard(structure=None, hubbard_u=None):
 
  structure = structure or generate_structure()
  hubbard_u = hubbard_u or Dict(dict={kind.name: 1.0 for kind in structure.kinds})
- inputs_pw = generate_inputs_pw()
+ inputs_pw = generate_inputs_pw(structure=structure)
  inputs_hp = generate_inputs_hp()
 
  kpoints = inputs_pw.pop('kpoints')
@@ -389,3 +393,50 @@ def generate_hp_retrieved():
  retrieved.store()
 
  return retrieved
+
+
+@pytest.fixture(scope='session')
+def generate_upf_data(tmp_path_factory):
+ """Return a `UpfData` instance for the given element a file for which should exist in `tests/fixtures/pseudos`."""
+
+ def _generate_upf_data(element):
+ """Return `UpfData` node."""
+ from aiida.orm import UpfData
+
+ with open(tmp_path_factory.mktemp('pseudos') / f'{element}.upf', 'w+b') as handle:
+ handle.write(f'<UPF version="2.0.1"><PP_HEADER element="{element}"/></UPF>'.encode('utf-8'))
+ handle.flush()
+ return UpfData(file=handle.name)
+
+ return _generate_upf_data
+
+
+@pytest.fixture(scope='session')
+def generate_upf_family(generate_upf_data):
+ """Return a `UpfFamily` that serves as a pseudo family."""
+
+ def _generate_upf_family(structure, label='SSSP-testing2'):
+ from aiida.common import exceptions
+ from aiida.orm import UpfFamily
+
+ try:
+ existing = UpfFamily.objects.get(label=label)
+ except exceptions.NotExistent:
+ pass
+ else:
+ UpfFamily.objects.delete(existing.pk)
+
+ family = UpfFamily(label=label)
+
+ pseudos = {}
+
+ for kind in structure.kinds:
+ pseudo = generate_upf_data(kind.symbol).store()
+ pseudos[pseudo.element] = pseudo
+
+ family.store()
+ family.add_nodes(list(pseudos.values()))
+
+ return family
+
+ return _generate_upf_family

tests/workflows/test_hubbard.py

@@ -23,6 +23,22 @@ def _generate_workchain_hubbard(inputs=None):
  return _generate_workchain_hubbard
 
 
+@pytest.fixture
+def generate_scf_workchain_node():
+ """Generate an instance of `WorkflowNode`."""
+ from aiida.common import LinkType
+ from aiida.orm import WorkflowNode
+
+ node = WorkflowNode().store()
+ parameters = Dict(dict={
+ 'number_of_bands': 1,
+ 'total_magnetization': 1,
+ }).store()
+ parameters.add_incoming(node, link_type=LinkType.RETURN, link_label='output_parameters')
+
+ return node
+
+
 @pytest.mark.usefixtures('aiida_profile')
 def test_setup(generate_workchain_hubbard, generate_inputs_hubbard):
  """Test `SelfConsistentHubbardWorkChain.setup`."""
@@ -65,3 +81,20 @@ def test_validate_inputs_valid_structure(generate_workchain_hubbard, generate_in
  process.validate_inputs()
 
  assert process.ctx.current_structure == inputs['structure']
+
+
+@pytest.mark.usefixtures('aiida_profile')
+def test_run_scf_fixed_magnetic(
+ generate_workchain_hubbard, generate_inputs_hubbard, generate_structure, generate_scf_workchain_node
+):
+ """Test `SelfConsistentHubbardWorkChain.run_scf_fixed_magnetic`."""
+ structure = generate_structure((('Co', 'Co'), ('Li', 'Li')))
+ inputs = generate_inputs_hubbard(structure)
+ inputs['hubbard_u'] = Dict(dict={'Co': 1})
+
+ process = generate_workchain_hubbard(inputs=inputs)
+ process.setup()
+
+ # Mock the `workchains_scf` context variable as if a `PwBaseWorkChain` has been run in
+ process.ctx.workchains_scf = [generate_scf_workchain_node]
+ process.run_scf_fixed_magnetic()