From 1212ee9276f966cdadff51de2c6a9004d998e819 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Fri, 7 Aug 2026 17:38:25 +0100 Subject: [PATCH 1/2] Relax type for structurelist argument to TrajectoryData --- src/aiida/orm/nodes/data/array/trajectory.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/aiida/orm/nodes/data/array/trajectory.py b/src/aiida/orm/nodes/data/array/trajectory.py index cdabb03eae..c76c4eb9b7 100644 --- a/src/aiida/orm/nodes/data/array/trajectory.py +++ b/src/aiida/orm/nodes/data/array/trajectory.py @@ -39,7 +39,7 @@ class AttributesModel(ArrayData.AttributesModel): description='Periodic boundary conditions', ) - def __init__(self, structurelist: list[StructureData] | None = None, **kwargs: t.Any) -> None: + def __init__(self, structurelist: t.Sequence[StructureData] | None = None, **kwargs: t.Any) -> None: super().__init__(**kwargs) if structurelist is not None: @@ -218,7 +218,7 @@ def set_trajectory( except KeyError: pass - def set_structurelist(self, structurelist: list[StructureData]) -> None: + def set_structurelist(self, structurelist: t.Sequence[StructureData]) -> None: """Create trajectory from the list of :py:class:`aiida.orm.nodes.data.structure.StructureData` instances. @@ -233,7 +233,7 @@ def set_structurelist(self, structurelist: list[StructureData]) -> None: stepids = numpy.arange(len(structurelist)) cells = numpy.array([x.cell for x in structurelist]) symbols_first = [str(s.kind_name) for s in structurelist[0].sites] - for symbols_now in [[str(s.kind_name) for s in structurelist[i].sites] for i in stepids]: + for symbols_now in [[str(s.kind_name) for s in structurelist[int(i)].sites] for i in stepids]: if symbols_first != symbols_now: raise ValueError('Symbol lists have to be the same for all of the supplied structures') symbols = list(symbols_first) From 2bdf63a6200a7f8a666f1a6db90f0e6815a9e4b8 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Fri, 7 Aug 2026 18:19:23 +0100 Subject: [PATCH 2/2] Update docstring --- src/aiida/orm/nodes/data/array/trajectory.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/aiida/orm/nodes/data/array/trajectory.py b/src/aiida/orm/nodes/data/array/trajectory.py index c76c4eb9b7..8146f44581 100644 --- a/src/aiida/orm/nodes/data/array/trajectory.py +++ b/src/aiida/orm/nodes/data/array/trajectory.py @@ -222,7 +222,7 @@ def set_structurelist(self, structurelist: t.Sequence[StructureData]) -> None: """Create trajectory from the list of :py:class:`aiida.orm.nodes.data.structure.StructureData` instances. - :param structurelist: a list of + :param structurelist: a sequence of :py:class:`aiida.orm.nodes.data.structure.StructureData` instances. :raises ValueError: if symbol lists of supplied structures are