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Add note regarding workaround
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edan-bainglass committed Jan 6, 2025
1 parent 67b3756 commit 91d5a46
Showing 1 changed file with 4 additions and 3 deletions.
7 changes: 4 additions & 3 deletions src/aiidalab_qe/app/result/components/summary/model.py
Original file line number Diff line number Diff line change
Expand Up @@ -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()

Expand Down Expand Up @@ -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()
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