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_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_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_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_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)
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)
