Merge pull request #333 from marrink-lab/fix/scipyv1.11

add scipy 1.11 patch
marrink-lab · Jun 28, 2023 · 75b892f · 75b892f
2 parents 216339d + 6a0b46a
commit 75b892f
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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