Merge pull request #197 from pyiron/triclinic

Test ASE triclinic cell
pyiron · Apr 23, 2024 · d6a4531 · d6a4531
2 parents 601a52f + e737c99
commit d6a4531
Showing 1 changed file with 4 additions and 5 deletions.
diff --git a/tests/test_ase_interface.py b/tests/test_ase_interface.py
@@ -44,7 +44,7 @@ def test_static(self):
         lmp.close()
 
     def test_static_with_statement(self):
-        structure = bulk("Al", cubic=True).repeat([2, 2, 2])
+        structure = bulk("Al").repeat([2, 2, 2])
         with LammpsASELibrary(
             working_directory=None,
             cores=1,
@@ -69,11 +69,10 @@ def test_static_with_statement(self):
             lmp.interactive_lib_command("pair_style lj/cut 6.0")
             lmp.interactive_lib_command("pair_coeff 1 1 1.0 1.0 4.04")
             lmp.interactive_lib_command("run 0")
-            self.assertTrue(np.all(np.isclose(lmp.interactive_cells_getter(), structure.cell.array)))
-            self.assertTrue(np.isclose(lmp.interactive_energy_pot_getter(), -0.04342932384411341))
-            self.assertTrue(np.isclose(lmp.interactive_energy_tot_getter(), -0.04342932384411341))
+            self.assertTrue(np.isclose(lmp.interactive_energy_pot_getter(), -0.3083820387630098))
+            self.assertTrue(np.isclose(lmp.interactive_energy_tot_getter(), -0.3083820387630098))
             self.assertTrue(np.isclose(np.sum(lmp.interactive_forces_getter()), 0.0))
-            self.assertTrue(np.isclose(lmp.interactive_volume_getter(), 531.4409999999999))
+            self.assertTrue(np.isclose(lmp.interactive_volume_getter(), 132.86024999999998))
             self.assertTrue(np.all(lmp.interactive_indices_getter() == [1] * len(structure)))
             self.assertEqual(lmp.interactive_steps_getter(), 0)
             self.assertEqual(lmp.interactive_temperatures_getter(), 0)