From 3fd5720a30ed9ecec33bf8ee740cde544b5571e7 Mon Sep 17 00:00:00 2001 From: Kay-Robert Dormann Date: Mon, 21 Oct 2024 14:12:02 +0200 Subject: [PATCH] fixed tests --- test/test_trajectory.py | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/test/test_trajectory.py b/test/test_trajectory.py index 1d7cdbf..ea500a3 100644 --- a/test/test_trajectory.py +++ b/test/test_trajectory.py @@ -36,6 +36,7 @@ FIELDDIR = DATADIR/'continuum' LAMMPSDIR = DATADIR/'lammps' HOOMDDIR = DATADIR/'hoomd' +HOOMDDIR = DATADIR/'gromacs' RNG = np.random.default_rng(1234) @@ -223,4 +224,17 @@ class TestHOOMDReader(unittest.TestCase): def test_trajfile(self): hoomd_traj = amep.load.traj(directory=HOOMDDIR, filename="simulated.gsd", - mode="gsd", start=.9) + mode="hoomd", start=.9) + + +class TestGROMACSReader(unittest.TestCase): + """Testcase for HOOMD data. + + TO BE IMPLEMENTED. + """ + + def test_trajfile(self): + gromacs_traj = amep.load.traj(directory=GROMACSDIR, + filename="traj.trr", + topology="top.tpr", + mode="gromacs", start=.9)