def test_main(self):
o = Molecule.from_str(rhb18xyz, "xyz")
o.set_charge_and_spin(-1, 3)
task = AdfTask("optimize", **rhb18)
inp = AdfInput(task)
inp.write_file(o, self.tempfile)
s = readfile(join(test_dir, "adf", "RhB18_adf.inp"))
self.assertEqual(readfile(self.tempfile), s)
def test_main(self):
o = Molecule.from_str(rhb18xyz, "xyz")
o.set_charge_and_spin(-1, 3)
task = AdfTask("optimize", **rhb18)
inp = AdfInput(task)
inp.write_file(o, self.tempfile)
s = readfile(join(test_dir, "adf", "RhB18_adf.inp"))
self.assertEqual(readfile(self.tempfile), s)