From c8b3fa67fc9d119c2c2dc6fab668d4cefb579929 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 27 Apr 2021 13:04:40 -0600 Subject: [PATCH] see #881 --- mbuild/tests/test_compound.py | 5 ----- 1 file changed, 5 deletions(-) diff --git a/mbuild/tests/test_compound.py b/mbuild/tests/test_compound.py index 20d58c843..6731d1e18 100755 --- a/mbuild/tests/test_compound.py +++ b/mbuild/tests/test_compound.py @@ -1162,17 +1162,12 @@ def test_from_pybel_molecule(self, extension): pybel = import_('pybel') chol = list(pybel.readfile(extension, get_fn('cholesterol.{}'.format(extension))))[0] - # TODO: Actually store the box information cmpd = mb.Compound() cmpd.from_pybel(chol) assert chol.OBMol.NumAtoms() == cmpd.n_particles assert chol.OBMol.NumBonds() == cmpd.n_bonds first_atom = chol.OBMol.GetAtom(1) assert np.allclose(cmpd[0].pos, [first_atom.GetX()/10, first_atom.GetY()/10, first_atom.GetZ()/10]) - #assert np.allclose(box.lengths, - # [chol.unitcell.GetA()/10, chol.unitcell.GetB()/10, - # chol.unitcell.GetC()/10], - # rtol=1e-3) @pytest.mark.parametrize('test_smiles', [ "CCO",