From 090c74012f9933a619484a2ff3218479157d149c Mon Sep 17 00:00:00 2001 From: mikibonacci Date: Tue, 3 Sep 2024 09:35:16 +0000 Subject: [PATCH] Passing dictionary instead of kwargs in add_atom in LegacyStructureData. --- src/aiida/orm/nodes/data/structure.py | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/src/aiida/orm/nodes/data/structure.py b/src/aiida/orm/nodes/data/structure.py index 41fdc97af7..65c8afeb5b 100644 --- a/src/aiida/orm/nodes/data/structure.py +++ b/src/aiida/orm/nodes/data/structure.py @@ -778,11 +778,14 @@ def to_atomistic(self): atomistic = AtomisticStructureDataMutable(pbc=self.pbc, cell=self.cell) for site in self.sites: atomistic.add_atom( - symbol=self.get_kind(site.kind_name).symbol, - mass=self.get_kind(site.kind_name).mass, - position=site.position, - kind_name=site.kind_name, + atom_info={ + 'symbol': self.get_kind(site.kind_name).symbol, + 'mass': self.get_kind(site.kind_name).mass, + 'position': site.position, + 'kind_name': site.kind_name, + } ) + return atomistic.to_immutable() def get_dimensionality(self):