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adding sebastian mod
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AndresOrtegaGuerrero committed Oct 18, 2023
1 parent 7a45f41 commit 0fd373b
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions src/aiida_quantumespresso/workflows/pw/base.py
Original file line number Diff line number Diff line change
Expand Up @@ -199,8 +199,8 @@ def get_builder_from_protocol(
parameters = recursive_merge(parameters, parameter_overrides)

# if tot_magnetization in overrides , remove starting_magnetization from parameters
if overrides['pw']['parameters']['SYSTEM'].get('tot_magnetization') is not None:
parameters['SYSTEM'].pop('starting_magnetization', None)
if parameters.get('SYSTEM', {}).get('tot_magnetization') is not None:
parameters.setdefault('SYSTEM', {}).pop('starting_magnetization', None)

pseudos_overrides = overrides.get('pw', {}).get('pseudos', {})
pseudos = recursive_merge(pseudos, pseudos_overrides)
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