diff --git a/polyply/src/minimizer.py b/polyply/src/minimizer.py index eb953c75..51dbf205 100644 --- a/polyply/src/minimizer.py +++ b/polyply/src/minimizer.py @@ -166,7 +166,7 @@ def optimize_geometry(block, coords, inter_types=[], tolerance={"angles": 5, """ n_atoms = len(coords) atom_to_idx = OrderedDict(zip(list(coords.keys()), range(0, n_atoms))) - positions = np.array(list(coords.values())) + positions = np.ravel(np.array(list(coords.values()))) def target_function(positions): energy = 0