def test_from_dict(self):
io = Control.from_dict(self.test_dict)
if os.path.exists(os.path.join(test_dir, "test_control")):
os.remove(os.path.join(test_dir, "test_control"))
io.to_file(filename=os.path.join(test_dir, "test_control"))
with open(os.path.join(test_dir, "test_control")) as file:
test_string = file.read()
with open(os.path.join(test_dir, "CONTROL-CSLD_Si")) as reference_file:
reference_string = reference_file.read()
self.assertMultiLineEqual(test_string, reference_string)
os.remove(os.path.join(test_dir, "test_control"))
def test_from_file(self):
io = Control.from_file(self.filename)
self.assertEqual(io["nelements"], 1)
self.assertEqual(io["natoms"], 2)
self.assertArrayEqual(io["ngrid"], [25, 25, 25])
self.assertEqual(io["norientations"], 0)
self.assertEqual(io["lfactor"], 0.1)
self.assertEqual(io["lattvec"][0], [0.0, 2.734363999, 2.734363999])
self.assertEqual(io["lattvec"][1], [2.734363999, 0.0, 2.734363999])
self.assertEqual(io["lattvec"][2], [2.734363999, 2.734363999, 0.0])
self.assertIsInstance(io["elements"], (list, str))
if isinstance(io["elements"], list):
all_strings = all(isinstance(item, str) for item in io["elements"])
self.assertTrue(all_strings)
self.assertIsInstance(io["types"], (list, int))
if isinstance(io["types"], list):
all_ints = all(isinstance(item, int) for item in io["types"])
self.assertTrue(all_ints)
self.assertArrayEqual(io["positions"],
[[0.0, 0.0, 0.0], [0.25, 0.25, 0.25]])
self.assertArrayEqual(io["scell"], [5, 5, 5])
self.assertEqual(io["t"], 500)
self.assertEqual(io["scalebroad"], 0.5)
self.assertFalse(io["isotopes"])
self.assertFalse(io["onlyharmonic"])
self.assertFalse(io["nonanalytic"])
self.assertFalse(io["nanowires"])
if os.path.exists(os.path.join(test_dir, "test_control")):
os.remove(os.path.join(test_dir, "test_control"))
io.to_file(filename=os.path.join(test_dir, "test_control"))
with open(os.path.join(test_dir, "test_control"), "r") as file:
test_string = file.read()
with open(os.path.join(test_dir, "CONTROL-CSLD_Si"),
"r") as reference_file:
reference_string = reference_file.read()
self.assertMultiLineEqual(test_string, reference_string)
os.remove(os.path.join(test_dir, "test_control"))
def test_MSONable_implementation(self):
# tests as dict and from dict methods
Controlinfromfile = Control.from_file(self.filename)
newControlin = Control.from_dict(Controlinfromfile.as_dict())
self.assertDictEqual(newControlin, Controlinfromfile)
newControlin.to_json()