From f23ab1e894d7b3c966eb7237693056aa22333f9f Mon Sep 17 00:00:00 2001 From: EnricoTrizio Date: Wed, 8 May 2024 12:41:12 +0200 Subject: [PATCH] Fixed typo in test function --- mlcolvar/core/transform/descriptors/torsional_angle.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mlcolvar/core/transform/descriptors/torsional_angle.py b/mlcolvar/core/transform/descriptors/torsional_angle.py index cc34338d..8f929e74 100644 --- a/mlcolvar/core/transform/descriptors/torsional_angle.py +++ b/mlcolvar/core/transform/descriptors/torsional_angle.py @@ -143,7 +143,7 @@ def test_torsional_angle(): pos.requires_grad = True cell = torch.Tensor([3.0233, 3.0233, 3.0233]) - model = TorsionalAngle(indices=[1,3,4,6], n_atoms=10, mode=['angle', 'sin', 'cos'], PBC=False, cell=cell, scaled_coord=False) + model = TorsionalAngle(indices=[1,3,4,6], n_atoms=10, mode=['angle', 'sin', 'cos'], PBC=False, cell=cell, scaled_coords=False) angle = model(pos) print(angle) angle.sum().backward()