Merge pull request #195 from pyiron/ase_test

Add ASE test

Author: jan-janssen

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)