From ff4696c29a81888bec93828da28db8c363027686 Mon Sep 17 00:00:00 2001 From: JSX Date: Thu, 21 Jul 2022 14:31:20 -0700 Subject: [PATCH] fixed serialization bug --- pymatgen/symmetry/structure.py | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/pymatgen/symmetry/structure.py b/pymatgen/symmetry/structure.py index b25d6616daa..74d7395920f 100644 --- a/pymatgen/symmetry/structure.py +++ b/pymatgen/symmetry/structure.py @@ -56,10 +56,10 @@ def __init__( equivalent_indices = [[] for _ in range(len(u))] # type: ignore equivalent_sites = [[] for _ in range(len(u))] # type: ignore wyckoff_symbols = [[] for _ in range(len(u))] # type: ignore - for i, inv in enumerate(inv): - equivalent_indices[inv].append(i) - equivalent_sites[inv].append(self.sites[i]) - wyckoff_symbols[inv].append(wyckoff_letters[i]) + for i, inv_ in enumerate(inv): + equivalent_indices[inv_].append(i) + equivalent_sites[inv_].append(self.sites[i]) + wyckoff_symbols[inv_].append(wyckoff_letters[i]) self.equivalent_indices: list[int] = equivalent_indices # type: ignore self.equivalent_sites: list[PeriodicSite] = equivalent_sites # type: ignore self.wyckoff_letters = wyckoff_letters @@ -137,8 +137,9 @@ def as_dict(self): """ :return: MSONAble dict """ + structure = Structure.from_sites(self.sites) return { - "structure": super().as_dict(), + "structure": structure.as_dict(), "spacegroup": self.spacegroup, "equivalent_positions": self.site_labels, "wyckoff_letters": self.wyckoff_letters,