diff --git a/tests/test_lammps_md.py b/tests/test_lammps_md.py index 027b8879..f2fbb0b7 100644 --- a/tests/test_lammps_md.py +++ b/tests/test_lammps_md.py @@ -36,9 +36,10 @@ def test_lammps_md_nvt_all(self): seed=4928459, dist="gaussian", lmp=None, - quantities=("positions", "cell", "forces", "temperature", "energy_pot", "energy_tot", "pressure"), + quantities=("positions", "cell", "forces", "temperature", "energy_pot", "energy_tot", "pressure", "velocities"), ) self.assertEqual(result_dict["positions"].shape, (10, 32, 3)) + self.assertEqual(result_dict["velocities"].shape, (10, 32, 3)) self.assertEqual(result_dict["cell"].shape, (10, 3, 3)) self.assertEqual(result_dict["forces"].shape, (10, 32, 3)) self.assertEqual(result_dict["temperature"].shape, (10, )) @@ -94,9 +95,10 @@ def test_lammps_md_npt_all(self): seed=4928459, dist="gaussian", lmp=None, - quantities=("positions", "cell", "forces", "temperature", "energy_pot", "energy_tot", "pressure"), + quantities=("positions", "cell", "forces", "temperature", "energy_pot", "energy_tot", "pressure", "velocities"), ) self.assertEqual(result_dict["positions"].shape, (10, 32, 3)) + self.assertEqual(result_dict["velocities"].shape, (10, 32, 3)) self.assertEqual(result_dict["cell"].shape, (10, 3, 3)) self.assertEqual(result_dict["forces"].shape, (10, 32, 3)) self.assertEqual(result_dict["temperature"].shape, (10, )) @@ -125,9 +127,10 @@ def test_lammps_md_nph_all(self): seed=4928459, dist="gaussian", lmp=None, - quantities=("positions", "cell", "forces", "temperature", "energy_pot", "energy_tot", "pressure"), + quantities=("positions", "cell", "forces", "temperature", "energy_pot", "energy_tot", "pressure", "velocities"), ) self.assertEqual(result_dict["positions"].shape, (10, 32, 3)) + self.assertEqual(result_dict["velocities"].shape, (10, 32, 3)) self.assertEqual(result_dict["cell"].shape, (10, 3, 3)) self.assertEqual(result_dict["forces"].shape, (10, 32, 3)) self.assertEqual(result_dict["temperature"].shape, (10, )) @@ -135,4 +138,4 @@ def test_lammps_md_nph_all(self): self.assertEqual(result_dict["energy_tot"].shape, (10, )) self.assertEqual(result_dict["pressure"].shape, (10, 3, 3)) self.assertTrue(result_dict["temperature"][-1] > 90) - self.assertTrue(result_dict["temperature"][-1] < 110) \ No newline at end of file + self.assertTrue(result_dict["temperature"][-1] < 110)