Close LAMMPS instance in tests

Author: jan-janssen

tests/test_ase_interface.py

@@ -123,6 +123,7 @@ def test_small_displacement(self):
  self.assertTrue(
  np.all(np.isclose(lmp.interactive_positions_getter(), positions))
  )
+ lmp.close()
 
  def test_velocities(self):
  lmp = LammpsASELibrary(
@@ -174,6 +175,7 @@ def test_velocities(self):
  self.assertTrue(
  np.all(np.isclose(lmp.interactive_positions_getter(), positions))
  )
+ lmp.close()
 
  def test_small_displacement_skewed(self):
  lmp = LammpsASELibrary(
@@ -218,6 +220,7 @@ def test_small_displacement_skewed(self):
  self.assertTrue(
  np.all(np.isclose(lmp.interactive_positions_getter(), positions))
  )
+ lmp.close()
 
  def test_static_with_statement(self):
  structure = bulk("Al").repeat([2, 2, 2])

tests/test_base.py

@@ -36,6 +36,7 @@ def test_file_not_found(self):
  )
  with self.assertRaises(FileNotFoundError):
  lmp.file("file_does_not_exist.txt")
+ lmp.close()
 
  def test_extract_atom(self):
  f = self.lmp.extract_atom("f")

tests/test_exception.py

@@ -49,6 +49,7 @@ def test_overlapping_atoms(self):
  with self.assertRaises(Exception):
  lmp = LammpsLibrary(cores=2)
  lmp.file("in.error")
+ lmp.close()
 
  def tearDown(self):
  for f in ["in.error", "log.lammps"]: