From 552535020c773764c66f3889adb52328ef2e38cb Mon Sep 17 00:00:00 2001 From: Co Quach Date: Wed, 6 Sep 2023 21:53:55 -0500 Subject: [PATCH] address remaining comment --- gmso/tests/test_gro.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/gmso/tests/test_gro.py b/gmso/tests/test_gro.py index b66011d24..946d9f5dc 100644 --- a/gmso/tests/test_gro.py +++ b/gmso/tests/test_gro.py @@ -48,13 +48,13 @@ def test_write_gro(self): top = from_parmed(pmd.load_file(get_fn("ethane.gro"), structure=True)) top.save("out.gro") - read_top = Topology("out.gro") - assert np.all(list(map(lambda x: x.positions >= 0, read_top.sites))) - def test_write_gro_with_shift_coord(self): - top = from_parmed(pmd.load_file(get_fn("ethane.gro"), structure=True)) + top = from_parmed(pmd.load_file(get_fn("ethane.mol2"), structure=True)) top.save("out.gro", shift_coord=True) + read_top = Topology.load("out.gro") + assert np.all(list(map(lambda x: x.position >= 0, read_top.sites))) + def test_write_gro_non_orthogonal(self): top = from_parmed(pmd.load_file(get_fn("ethane.gro"), structure=True)) top.box.angles = u.degree * [90, 90, 120]