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daico007 committed Sep 7, 2023
1 parent a95eae7 commit 5525350
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions gmso/tests/test_gro.py
Original file line number Diff line number Diff line change
Expand Up @@ -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]
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