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Workflows: change logic for relabeling +V case #42

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Dec 6, 2023
Merged

Workflows: change logic for relabeling +V case #42

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b8e113d
Workflows: change logic for relabeling +V case
bastonero May 31, 2023
45302b4
Merge branch 'master' into fix/relabeling/uv
bastonero Dec 6, 2023
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23 changes: 13 additions & 10 deletions src/aiida_quantumespresso_hp/workflows/hubbard.py
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Original file line number Diff line number Diff line change
Expand Up @@ -608,6 +608,8 @@ 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.
Expand All @@ -624,16 +626,17 @@ 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.')
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23 changes: 14 additions & 9 deletions tests/workflows/test_hubbard.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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)]

Expand All @@ -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')
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