From 752fea8f48e20ba289857ed78cd8a88ad0e28096 Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Mon, 1 Jan 2024 10:56:38 -0800 Subject: [PATCH] Update pyscf.py Update grad interface due to api changes in pyscf-2.4 --- python/dftd3/pyscf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/dftd3/pyscf.py b/python/dftd3/pyscf.py index ef7833db..5ea8f248 100644 --- a/python/dftd3/pyscf.py +++ b/python/dftd3/pyscf.py @@ -391,7 +391,7 @@ def grad(scf_grad: rhf_grad.Gradients, **kwargs): ---------------------------------------------- """ - if not isinstance(scf_grad, rhf_grad.Gradients): + if not isinstance(scf_grad, rhf_grad.GradientsBase): raise TypeError("scf_grad must be an instance of Gradients") # Ensure that the zeroth order results include DFTD3 corrections