Skip to content

Commit

Permalink
Fix pre-commit.
Browse files Browse the repository at this point in the history
  • Loading branch information
yakutovicha committed Aug 29, 2023
1 parent 043c61b commit a807603
Showing 1 changed file with 11 additions and 2 deletions.
13 changes: 11 additions & 2 deletions aiida_common_workflows/workflows/relax/cp2k/generator.py
Original file line number Diff line number Diff line change
Expand Up @@ -129,6 +129,7 @@ def get_file_section():
'potential': potential,
}


def get_upf_pseudos_section(structure: StructureData, pseudo_family):
"""Provide the pseudos section to the input."""
pseudos_group = orm.load_group(pseudo_family)
Expand Down Expand Up @@ -248,9 +249,17 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
# Starting magnetization.
basis_pseudo = protocol_dict.pop('basis_pseudo')
if 'sirius' in protocol:
dict_merge(parameters, get_kinds_section(structure, basis_pseudo=None, magnetization_tags=magnetization_tags, use_sirius=True))
dict_merge(
parameters,
get_kinds_section(structure, basis_pseudo=None, magnetization_tags=magnetization_tags, use_sirius=True)
)
else:
dict_merge(parameters, get_kinds_section(structure, basis_pseudo=basis_pseudo, magnetization_tags=magnetization_tags, use_sirius=False))
dict_merge(
parameters,
get_kinds_section(
structure, basis_pseudo=basis_pseudo, magnetization_tags=magnetization_tags, use_sirius=False
)
)

# Relaxation type.
if relax_type == RelaxType.POSITIONS:
Expand Down

0 comments on commit a807603

Please sign in to comment.