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Workflows: avoid relabeling multiple times bug (#44)
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The SelfConsistentHubbardWorkChain logic had a
bug, which was relabeling the atoms multiple times.
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bastonero authored May 31, 2023
1 parent 2e76141 commit bfa3e02
Showing 1 changed file with 1 addition and 0 deletions.
1 change: 1 addition & 0 deletions src/aiida_quantumespresso_hp/workflows/hubbard.py
Original file line number Diff line number Diff line change
Expand Up @@ -633,6 +633,7 @@ def check_convergence(self):
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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