From 91d5a4624a6ffa014bc39c16b45bd2e275ff2202 Mon Sep 17 00:00:00 2001 From: Edan Bainglass Date: Mon, 6 Jan 2025 14:11:23 +0000 Subject: [PATCH] Add note regarding workaround --- src/aiidalab_qe/app/result/components/summary/model.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/aiidalab_qe/app/result/components/summary/model.py b/src/aiidalab_qe/app/result/components/summary/model.py index ef7438109..2bfc92a58 100644 --- a/src/aiidalab_qe/app/result/components/summary/model.py +++ b/src/aiidalab_qe/app/result/components/summary/model.py @@ -148,10 +148,7 @@ def _generate_report_parameters(self): Return a dictionary of the parameters. """ - import spglib - from aiida.orm.utils.serialize import deserialize_unsafe - from aiidalab_widgets_base.utils import ase2spglib qeapp_wc = self.fetch_process_node() @@ -288,6 +285,10 @@ def _generate_report_parameters(self): def _get_symmetry_group_info(self, structure: orm.StructureData) -> dict: from pymatgen.symmetry.analyzer import PointGroupAnalyzer, SpacegroupAnalyzer + # HACK once AiiDAlab is updated to use AiiDA 2.6 throughout, we can use the + # `get_pymatgen` method directly on the `StructureData` object to obtain the + # correct pymatgen object (`Molecule` for 0D systems, `Structure` otherwise). + if any(structure.pbc): analyzer = SpacegroupAnalyzer(structure=structure.get_pymatgen_structure()) symbol = analyzer.get_space_group_symbol()