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Give priority to overrides when setting FIXED_COORDS and cell_dofree #1218

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Give priority to overrides when setting FIXED_COORDS and cell_dofree #1218

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31 changes: 16 additions & 15 deletions src/aiida_quantumespresso/workflows/pw/relax.py
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Original file line number Diff line number Diff line change
Expand Up @@ -178,19 +178,20 @@ def get_builder_from_protocol(
namespace.pw.parameters['CELL']['cell_dofree'] = 'shape'

if relax_type in (RelaxType.CELL, RelaxType.POSITIONS_CELL):
pbc_cell_dofree_map = {
(True, True, True): 'all',
(True, False, False): 'x',
(False, True, False): 'y',
(False, False, True): 'z',
(True, True, False): '2Dxy',
}
if structure.pbc in pbc_cell_dofree_map:
namespace.pw.parameters['CELL']['cell_dofree'] = pbc_cell_dofree_map[structure.pbc]
else:
raise ValueError(
f'Structures with periodic boundary conditions `{structure.pbc}` are not supported.'
)
if 'cell_dofree' not in namespace.pw.parameters.get('CELL', {}):
pbc_cell_dofree_map = {
(True, True, True): 'all',
(True, False, False): 'x',
(False, True, False): 'y',
(False, False, True): 'z',
(True, True, False): '2Dxy',
}
if structure.pbc in pbc_cell_dofree_map:
namespace.pw.parameters['CELL']['cell_dofree'] = pbc_cell_dofree_map[structure.pbc]
else:
raise ValueError(
f'Structures with periodic boundary conditions `{structure.pbc}` are not supported.'
)

builder = cls.get_builder()
builder.base_relax = base_relax
Expand Down Expand Up @@ -405,7 +406,7 @@ def on_terminated(self):
def _fix_atomic_positions(structure, settings):
"""Fix the atomic positions, by setting the `FIXED_COORDS` key in the `settings` input node."""
settings = settings.get_dict() if settings is not None else {}

settings['FIXED_COORDS'] = [[True, True, True]] * len(structure.sites)
if 'FIXED_COORDS' not in settings:
settings['FIXED_COORDS'] = [[True, True, True]] * len(structure.sites)

return settings
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