From e2b698f7359fb5b88442684133f4b53b63ed5166 Mon Sep 17 00:00:00 2001 From: John Chodera Date: Tue, 23 Jun 2020 18:26:25 -0700 Subject: [PATCH] Fix test --- openmmforcefields/tests/test_template_generators.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openmmforcefields/tests/test_template_generators.py b/openmmforcefields/tests/test_template_generators.py index 5765e4d3..3e5999cb 100644 --- a/openmmforcefields/tests/test_template_generators.py +++ b/openmmforcefields/tests/test_template_generators.py @@ -235,7 +235,7 @@ def test_charge_from_molecules(self): if type(total_charge) is unit.Quantity: # Handle openforcefield >= 0.7.0 total_charge /= unit.elementary_charge - charges += (molecule.total_charge - charges.sum()) / molecule.n_particles + charges += (total_charge - charges.sum()) / molecule.n_particles molecule.partial_charges = unit.Quantity(charges, unit.elementary_charge) assert (molecule.partial_charges is not None) and not np.all(molecule.partial_charges / unit.elementary_charge == 0) # Add the molecule