def test_subkeys_subkeys(self):
atom_dep_quality = AdfKey(
"AtomDepQuality",
subkeys=[AdfKey("10", ["good"]),
AdfKey("12", ["normal"])])
zlmfit = AdfKey("zlmfit", subkeys=[atom_dep_quality])
self.assertEqual(str(zlmfit), zlmfit_string)
self.assertEqual(str(AdfKey.from_dict(zlmfit.as_dict())),
zlmfit_string)
def test_option_operations(self):
k1 = AdfKey("Charge", [-1, 0])
k1.add_option(2)
self.assertListEqual(k1.options, [-1, 0, 2])
k1.remove_option(0)
self.assertListEqual(k1.options, [0, 2])
k2 = AdfKey.from_string("step rad=0.15 angle=10.0")
k2.add_option(["length", 0.1])
self.assertListEqual(k2.options[2], ["length", 0.1])
k2.remove_option("rad")
self.assertListEqual(k2.options[0], ["angle", 10.0])
def test_subkeys(self):
smooth = AdfKey("smooth", ["conservepoints"])
optim = AdfKey("optim", ["all", "cartesian"])
iterations = AdfKey("iterations", [250])
step = AdfKey("step", [("rad", 0.15), ("angle", 10.0)])
hessupd = AdfKey("hessupd", ["BFGS"])
converge = AdfKey("converge", [("e", 1.0e-3), ("grad", 3.0e-4),
("rad", 1.0e-2), ("angle", 0.5)])
geo = AdfKey(
"geometry",
subkeys=[smooth, optim, iterations, step, hessupd, converge])
self.assertEqual(str(geo), geometry_string)
self.assertEqual(str(AdfKey.from_dict(geo.as_dict())), geometry_string)
self.assertTrue(geo.has_subkey("optim"))
def test_simple(self):
unrestricted = AdfKey("unrestricted")
self.assertEqual(str(unrestricted).strip(), 'UNRESTRICTED')
def test_atom_block_key(self):
block = AdfKey("atoms")
o = Molecule.from_str(h2oxyz, "xyz")
for site in o:
block.add_subkey(AdfKey(str(site.specie), list(site.coords)))
self.assertEqual(str(block), atoms_string)
def test_end(self):
geo = AdfKey("Geometry")
self.assertEqual(str(geo), "GEOMETRY\nEND\n")
def test_options(self):
charge = AdfKey("charge", [-1, 0])
charge_string = "CHARGE -1 0\n"
self.assertEqual(str(charge), "CHARGE -1 0\n")
self.assertEqual(str(AdfKey.from_dict(charge.as_dict())),
charge_string)
