From 4d4a2399d7691cb29e0fc54a063a745aadbd4a5b Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Thu, 11 Jan 2024 11:40:14 +0000 Subject: [PATCH] Fix import. --- emle/sander_calculator.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/emle/sander_calculator.py b/emle/sander_calculator.py index 3d0eab9..c30399f 100644 --- a/emle/sander_calculator.py +++ b/emle/sander_calculator.py @@ -87,7 +87,7 @@ def calculate( # Update the positions. sander.set_positions(positions) - from .emle import KCAL_MOL_TO_HARTREE, BOHR_TO_ANGSTROM + from .calculator import KCAL_MOL_TO_HARTREE, BOHR_TO_ANGSTROM # Compute the energy and forces. energy, forces = sander.energy_forces()