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)