Update test_lammps_md.py

pyiron · Dec 9, 2023 · 409b706 · 409b706
1 parent 9c40173
commit 409b706
Showing 1 changed file with 7 additions and 4 deletions.
diff --git 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, ))
@@ -125,14 +127,15 @@ 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, ))
         self.assertEqual(result_dict["energy_pot"].shape, (10, ))
         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)
+        self.assertTrue(result_dict["temperature"][-1] < 110)