From 225d43f59705c2e1451f8b220eb2981d1421e014 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Se=C3=A1n=20Kavanagh?= <51478689+kavanase@users.noreply.github.com> Date: Sun, 17 Nov 2024 18:24:47 -0500 Subject: [PATCH] Add informative error message to SymmetryUndeterminedError (#4155) --- src/pymatgen/symmetry/analyzer.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pymatgen/symmetry/analyzer.py b/src/pymatgen/symmetry/analyzer.py index db2687ccf73..f20fd187820 100644 --- a/src/pymatgen/symmetry/analyzer.py +++ b/src/pymatgen/symmetry/analyzer.py @@ -77,7 +77,7 @@ def _get_symmetry_dataset(cell, symprec, angle_tolerance): """ dataset = spglib.get_symmetry_dataset(cell, symprec=symprec, angle_tolerance=angle_tolerance) if dataset is None: - raise SymmetryUndeterminedError + raise SymmetryUndeterminedError(spglib.get_error_message()) return dataset