Merge pull request #195 from pyiron/ase_test

Add ASE test

tests/test_ase_interface.py

@@ -0,0 +1,79 @@
+import unittest
+
+from ase.build import bulk
+import numpy as np
+
+from pylammpsmpi import LammpsASELibrary, LammpsLibrary
+
+
+class TestLammpsASELibrary(unittest.TestCase):
+    def test_static(self):
+        lmp = LammpsASELibrary(
+            working_directory=None,
+            cores=1,
+            comm=None,
+            logger=None,
+            log_file=None,
+            library=LammpsLibrary(cores=2, mode='local'),
+            diable_log_file=True,
+        )
+        structure = bulk("Al", cubic=True).repeat([2, 2, 2])
+        lmp.interactive_lib_command(command="units	lj")
+        lmp.interactive_lib_command(command="atom_style atomic")
+        lmp.interactive_lib_command(command="atom_modify map array")
+        lmp.interactive_structure_setter(
+            structure=structure,
+            units="lj",
+            dimension=3,
+            boundary=" ".join(["p" if coord else "f" for coord in structure.pbc]),
+            atom_style="atomic",
+            el_eam_lst=["Al"],
+            calc_md=False,
+        )
+        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(np.sum(lmp.interactive_forces_getter()), 0.0))
+        self.assertTrue(np.isclose(lmp.interactive_volume_getter(), 531.4409999999999))
+        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)
+        lmp.close()
+
+    def test_static_with_statement(self):
+        structure = bulk("Al", cubic=True).repeat([2, 2, 2])
+        with LammpsASELibrary(
+            working_directory=None,
+            cores=1,
+            comm=None,
+            logger=None,
+            log_file=None,
+            library=LammpsLibrary(cores=2, mode='local'),
+            diable_log_file=True,
+        ) as lmp:
+            lmp.interactive_lib_command(command="units	lj")
+            lmp.interactive_lib_command(command="atom_style atomic")
+            lmp.interactive_lib_command(command="atom_modify map array")
+            lmp.interactive_structure_setter(
+                structure=structure,
+                units="lj",
+                dimension=3,
+                boundary=" ".join(["p" if coord else "f" for coord in structure.pbc]),
+                atom_style="atomic",
+                el_eam_lst=["Al"],
+                calc_md=False,
+            )
+            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(np.sum(lmp.interactive_forces_getter()), 0.0))
+            self.assertTrue(np.isclose(lmp.interactive_volume_getter(), 531.4409999999999))
+            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)