some more tests

tests/test_ase_interface.py

@@ -6,7 +6,13 @@
 import numpy as np
 
 from pylammpsmpi import LammpsASELibrary, LammpsLibrary
-from pylammpsmpi.wrapper.ase import get_species_symbols, get_structure_indices, cell_is_skewed, set_selective_dynamics
+from pylammpsmpi.wrapper.ase import (
+    cell_is_skewed,
+    get_species_symbols,
+    get_structure_indices,
+    get_lammps_indicies_from_ase_structure,
+    set_selective_dynamics,
+)
 
 
 class TestLammpsASELibrary(unittest.TestCase):
@@ -48,6 +54,10 @@ def test_static(self):
         self.assertEqual(lmp.interactive_temperatures_getter(), 0)
         self.assertTrue(np.isclose(np.sum(lmp.interactive_pressures_getter()), -0.015661731917941832))
         self.assertEqual(np.sum(lmp.interactive_velocities_getter()), 0.0)
+        self.assertTrue(np.isclose(np.sum(lmp.interactive_positions_getter()), 291.6))
+        lmp.interactive_cells_setter(cell=1.01 * structure.cell.array)
+        lmp.interactive_lib_command("run 0")
+        self.assertTrue(np.all(np.isclose(lmp.interactive_cells_getter(), 1.01 * structure.cell.array)))
         lmp.close()
 
     def test_static_with_statement(self):
@@ -87,6 +97,7 @@ def test_static_with_statement(self):
             self.assertEqual(lmp.interactive_temperatures_getter(), 0)
             self.assertTrue(np.isclose(np.sum(lmp.interactive_pressures_getter()), -0.00937227406237915))
             self.assertEqual(np.sum(lmp.interactive_velocities_getter()), 0.0)
+            self.assertTrue(np.isclose(np.sum(lmp.interactive_positions_getter()), 73.60669397577456))
 
 
 class TestASEHelperFunctions(unittest.TestCase):
@@ -108,6 +119,15 @@ def test_cell_is_skewed(self):
         self.assertTrue(cell_is_skewed(cell=self.structure_skewed.cell))
         self.assertFalse(cell_is_skewed(cell=self.structure_cubic.cell))
 
+    def test_get_lammps_indicies_from_ase_structure(self):
+        indicies = get_lammps_indicies_from_ase_structure(
+            structure=self.structure_cubic,
+            el_eam_lst=["Al", "H"]
+        )
+        self.assertEqual(len(indicies), len(self.structure_cubic))
+        self.assertEqual(len(set(indicies)), 1)
+        self.assertEqual(set(indicies), {1})
+
 
 class TestConstraints(unittest.TestCase):
     @classmethod