From 2d31b39b38d64e5c78fedf62a935c20289d64feb Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Wed, 20 Mar 2024 21:31:17 -0700 Subject: [PATCH] Use `PESCalculator` in m3gnet (#1927) --- src/quacc/recipes/mlp/_base.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/quacc/recipes/mlp/_base.py b/src/quacc/recipes/mlp/_base.py index 23419ab635..1dfa113017 100644 --- a/src/quacc/recipes/mlp/_base.py +++ b/src/quacc/recipes/mlp/_base.py @@ -44,11 +44,11 @@ def pick_calculator( if method.lower().startswith("m3gnet"): import matgl from matgl import __version__ - from matgl.ext.ase import M3GNetCalculator + from matgl.ext.ase import PESCalculator model = matgl.load_model("M3GNet-MP-2021.2.8-DIRECT-PES") kwargs.setdefault("stress_weight", 1.0 / 160.21766208) - calc = M3GNetCalculator(potential=model, **kwargs) + calc = PESCalculator(potential=model, **kwargs) elif method.lower() == "chgnet": from chgnet import __version__