Workflows: change logic for relabelling U+V (#42)

The `hp.x` and `pw.x` code can distinguish hubbard values
for atoms with the same names, thus relabelling is not performed
for the intersite case. Although, this is not the case
when utilising only onsite U.

src/aiida_quantumespresso_hp/workflows/hubbard.py

@@ -615,6 +615,8 @@ def inspect_hp(self):
 
  def check_convergence(self):
  """Check the convergence of the Hubbard parameters."""
+ from aiida_quantumespresso.utils.hubbard import is_intersite_hubbard
+
  workchain = self.ctx.workchains_hp[-1]
 
  # We store in memory the parameters before relabelling to make the comparison easier.
@@ -631,16 +633,17 @@ 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
 
- for site in workchain.outputs.hubbard.dict.sites:
- if not site['type'] == site['new_type']:
- self.report('new types have been detected: relabeling the structure and starting new iteration.')
- result = structure_relabel_kinds(
- self.ctx.current_hubbard_structure, workchain.outputs.hubbard, self.ctx.current_magnetic_moments
- )
- 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']
- break
+ 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']:
+ self.report('new types have been detected: relabeling the structure and starting new iteration.')
+ result = structure_relabel_kinds(
+ self.ctx.current_hubbard_structure, workchain.outputs.hubbard, self.ctx.current_magnetic_moments
+ )
+ 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']
+ break
 
  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

@@ -329,8 +329,6 @@ def test_not_converged_check_convergence(
 
  process.setup()
 
- # Mocking current (i.e. "old") and "new" HubbardStructureData,
- # containing different Hubbard parameters
  process.ctx.current_hubbard_structure = generate_hubbard_structure()
  process.ctx.workchains_hp = [generate_hp_workchain_node(u_value=5.0)]
 
@@ -354,19 +352,26 @@ def test_relabel_check_convergence(
 
  process.setup()
 
- # Mocking current (i.e. "old") and "new" HubbardStructureData,
- # containing different Hubbard parameters
- process.ctx.current_hubbard_structure = generate_hubbard_structure()
- process.ctx.workchains_hp = [generate_hp_workchain_node(relabel=True, u_value=100)]
-
+ current_hubbard_structure = generate_hubbard_structure(u_value=1, only_u=True)
+ process.ctx.current_hubbard_structure = current_hubbard_structure
+ process.ctx.workchains_hp = [generate_hp_workchain_node(relabel=True, u_value=100, only_u=True)]
  process.check_convergence()
  assert not process.ctx.is_converged
+ assert process.ctx.current_hubbard_structure.get_kind_names() != current_hubbard_structure.get_kind_names()
 
- process.ctx.current_hubbard_structure = generate_hubbard_structure(u_value=99.99)
- process.ctx.workchains_hp = [generate_hp_workchain_node(relabel=True, u_value=100)]
+ current_hubbard_structure = generate_hubbard_structure(u_value=99.99, only_u=True)
+ process.ctx.current_hubbard_structure = current_hubbard_structure
+ process.ctx.workchains_hp = [generate_hp_workchain_node(relabel=True, u_value=100, only_u=True)]
+ process.check_convergence()
+ assert process.ctx.is_converged
+ assert process.ctx.current_hubbard_structure.get_kind_names() != current_hubbard_structure.get_kind_names()
 
+ current_hubbard_structure = generate_hubbard_structure(u_value=99.99)
+ process.ctx.current_hubbard_structure = current_hubbard_structure
+ process.ctx.workchains_hp = [generate_hp_workchain_node(relabel=True, u_value=100)]
  process.check_convergence()
  assert process.ctx.is_converged
+ assert process.ctx.current_hubbard_structure.get_kind_names() == current_hubbard_structure.get_kind_names()
 
 
 @pytest.mark.usefixtures('aiida_profile')