From 0da1dad9eb7ef7ba954ab2ee6247b54331ba2bf2 Mon Sep 17 00:00:00 2001 From: lan496 Date: Wed, 29 Oct 2025 09:26:55 +0900 Subject: [PATCH] Properly compare fractional-coordinate tolerance --- src/spinspg/group.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/spinspg/group.py b/src/spinspg/group.py index ac7c76c..f775101 100644 --- a/src/spinspg/group.py +++ b/src/spinspg/group.py @@ -129,9 +129,10 @@ def get_symmetry_with_cell( prim_translations.append(tmat @ trans) prim_centerings = [] + epsilon = symprec / (np.abs(np.linalg.det(lattice)) ** (1 / 3)) for centering in centerings: prim_centering = tmat @ centering - assert is_integer_array(prim_centering) + assert is_integer_array(prim_centering, atol=epsilon) prim_centerings.append(np.around(prim_centering).astype(int)) return NonmagneticSymmetry(