From bc2dcba568d4215441b73a3b486399dd79ed8b03 Mon Sep 17 00:00:00 2001 From: Sam Waseda Date: Mon, 10 Jan 2022 23:02:30 +0100 Subject: [PATCH] bugfix: symprec --- tds/metadynamics_1d.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tds/metadynamics_1d.py b/tds/metadynamics_1d.py index b7456af..6b6c63a 100644 --- a/tds/metadynamics_1d.py +++ b/tds/metadynamics_1d.py @@ -39,7 +39,7 @@ def mesh(self): def symmetry(self): if self._symmetry is None: x_random = np.random.random(3) - sym = self.structure_unary.get_symmetry() + sym = self.structure_unary.get_symmetry(symprec=self.input.symprec) x_sym = self.structure_unary.get_wrapped_coordinates( np.einsum('nij,j->ni', sym.rotations, x_random) + sym.translations )