From a3098ccebd65f52223ff88560a302a5961140824 Mon Sep 17 00:00:00 2001 From: BowenD-UCB <84425382+BowenD-UCB@users.noreply.github.com> Date: Sun, 12 Jan 2025 22:38:34 -0800 Subject: [PATCH] allow passing all calculator to MD --- chgnet/model/dynamics.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/chgnet/model/dynamics.py b/chgnet/model/dynamics.py index 8b03bf0..5741055 100644 --- a/chgnet/model/dynamics.py +++ b/chgnet/model/dynamics.py @@ -530,7 +530,7 @@ def __init__( Stationary(atoms) self.atoms = atoms - if isinstance(model, CHGNetCalculator): + if isinstance(model, Calculator): self.atoms.calc = model else: self.atoms.calc = CHGNetCalculator(