Merge pull request #237 from pyiron/executor_test

Add executor test

tests/test_executor.py

@@ -0,0 +1,45 @@
+import unittest
+from ase.build import bulk
+from executorlib import Executor
+from executorlib.shared.executor import cloudpickle_register
+from pylammpsmpi import LammpsASELibrary
+
+
+def calc_lmp(structure):
+    from mpi4py import MPI
+
+    lmp = LammpsASELibrary(
+        working_directory=None,
+        cores=1,
+        comm=MPI.COMM_SELF,
+        logger=None,
+        log_file=None,
+        library=None,
+        diable_log_file=True,
+    )
+    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(
+        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")
+    return lmp.interactive_energy_pot_getter()
+
+
+class TestWithExecutor(unittest.TestCase):
+    def test_executor(self):
+        with Executor(max_cores=2, backend="local", hostname_localhost=True) as exe:
+            cloudpickle_register(ind=1)
+            future = exe.submit(calc_lmp, bulk("Al", cubic=True).repeat([2, 2, 2]))
+            energy = future.result()
+        self.assertAlmostEqual(energy, -0.04342932384411344)