Exemplos de AdfInput em Python

Exemplo n.º 1

Arquivo: test_adf.py Projeto: bhourahine/CyGutz

 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)

Exemplo n.º 2

Arquivo: test_adf.py Projeto: ExpHP/pymatgen

 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)