def test_bad_input(self):
# invalid temperature
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
poor_tester = DWSingleCrystalData(temperature=-1, num_atoms=2)
# invalid number of atoms
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
poor_tester = DWSingleCrystalData(temperature=10, num_atoms=-2)
def setUp(self):
self.tester = DWSingleCrystalData(temperature=20, num_atoms=2)
class AbinsDWSingleCrystalTest(unittest.TestCase):
# fake DW tensors for two atoms
_good_data = np.asarray([[[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]], # array 3x3
[[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]]]) # array 3x3
def setUp(self):
self.tester = DWSingleCrystalData(temperature=20, num_atoms=2)
def test_bad_input(self):
# invalid temperature
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
poor_tester = DWSingleCrystalData(temperature=-1, num_atoms=2)
# invalid number of atoms
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
poor_tester = DWSingleCrystalData(temperature=10, num_atoms=-2)
def test_wrong_append(self):
# list instead of numpy array
bad_item = [[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]] # list 3x3
with self.assertRaises(ValueError):
self.tester._append(item=bad_item, num_atom=0)
# bad shape of numpy array
bad_item = np.asarray([[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]]) # array 2x3 instead of 3x3
with self.assertRaises(ValueError):
self.tester._append(item=bad_item, num_atom=0)
# bad type of elements: integers instead of floats
bad_item = np.asarray([[1, 1, 1],
[1, 1, 1],
[1, 1, 1]]) # array 3x3
with self.assertRaises(ValueError):
self.tester._append(item=bad_item, num_atom=0)
def test_wrong_set(self):
bad_numpy_items = self._good_data[0] # only one entry; there should be 2 entries
with self.assertRaises(ValueError):
self.tester.set(bad_numpy_items)
# list instead of numpy array
bad_list_items = [[[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]],
[[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]]
]
with self.assertRaises(ValueError):
self.tester.set(bad_list_items)
def test_good_case(self):
self.tester._append(item=self._good_data[0], num_atom=0)
self.tester._append(item=self._good_data[1], num_atom=1)
self.assertEqual(True, np.allclose(self._good_data, self.tester.extract()))
self.tester.set(items=self._good_data)
self.assertEqual(True, np.allclose(self._good_data, self.tester.extract()))
class AbinsDWSingleCrystalTest(unittest.TestCase):
# fake DW tensors for two atoms
_good_data = np.asarray([[[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]], # array 3x3
[[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]]]) # array 3x3
def setUp(self):
self.tester = DWSingleCrystalData(temperature=20, num_atoms=2)
def test_bad_input(self):
# invalid temperature
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
poor_tester = DWSingleCrystalData(temperature=-1, num_atoms=2)
# invalid number of atoms
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
poor_tester = DWSingleCrystalData(temperature=10, num_atoms=-2)
def test_wrong_append(self):
# list instead of numpy array
bad_item = [[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]] # list 3x3
with self.assertRaises(ValueError):
self.tester._append(item=bad_item, num_atom=0)
# bad shape of numpy array
bad_item = np.asarray([[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]]) # array 2x3 instead of 3x3
with self.assertRaises(ValueError):
self.tester._append(item=bad_item, num_atom=0)
# bad type of elements: integers instead of floats
bad_item = np.asarray([[1, 1, 1],
[1, 1, 1],
[1, 1, 1]]) # array 3x3
with self.assertRaises(ValueError):
self.tester._append(item=bad_item, num_atom=0)
def test_wrong_set(self):
bad_numpy_items = self._good_data[0] # only one entry; there should be 2 entries
with self.assertRaises(ValueError):
self.tester.set(bad_numpy_items)
# list instead of numpy array
bad_list_items = [[[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]],
[[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0],
[1.0, 1.0, 1.0]]
]
with self.assertRaises(ValueError):
self.tester.set(bad_list_items)
def test_good_case(self):
self.tester._append(item=self._good_data[0], num_atom=0)
self.tester._append(item=self._good_data[1], num_atom=1)
self.assertEqual(True, np.allclose(self._good_data, self.tester.extract()))
self.tester.set(items=self._good_data)
self.assertEqual(True, np.allclose(self._good_data, self.tester.extract()))
def setUp(self):
self.tester = DWSingleCrystalData(temperature=20, num_atoms=2)