More tests

pyiron · Apr 23, 2024 · bb41b15 · bb41b15
1 parent d6a4531
commit bb41b15
Showing 1 changed file with 8 additions and 2 deletions.
diff --git a/tests/test_ase_interface.py b/tests/test_ase_interface.py
@@ -32,6 +32,8 @@ def test_static(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(command="thermo_style custom step temp pe etotal pxx pxy pxz pyy pyz pzz vol")
+        lmp.interactive_lib_command(command="thermo_modify format float %20.15g")
         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))
@@ -41,17 +43,18 @@ def test_static(self):
         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)
+        self.assertTrue(np.isclose(np.sum(lmp.interactive_pressures_getter()), -0.015661731917941832))
         lmp.close()
 
     def test_static_with_statement(self):
         structure = bulk("Al").repeat([2, 2, 2])
         with LammpsASELibrary(
             working_directory=None,
-            cores=1,
+            cores=2,
             comm=None,
             logger=None,
             log_file=None,
-            library=LammpsLibrary(cores=2, mode='local'),
+            library=None,
             diable_log_file=True,
         ) as lmp:
             lmp.interactive_lib_command(command="units	lj")
@@ -68,6 +71,8 @@ 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(command="thermo_style custom step temp pe etotal pxx pxy pxz pyy pyz pzz vol")
+            lmp.interactive_lib_command(command="thermo_modify format float %20.15g")
             lmp.interactive_lib_command("run 0")
             self.assertTrue(np.isclose(lmp.interactive_energy_pot_getter(), -0.3083820387630098))
             self.assertTrue(np.isclose(lmp.interactive_energy_tot_getter(), -0.3083820387630098))
@@ -76,3 +81,4 @@ def test_static_with_statement(self):
             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)
+            self.assertTrue(np.isclose(np.sum(lmp.interactive_pressures_getter()), -0.00937227406237915))