def test_optics(self): self.mpopticsparamset = MPOpticsNonSCFVaspInputSet.from_previous_vasp_run( '{}/static_silicon'.format(test_dir), output_dir='optics_test_dir', nedos=1145) self.assertTrue(os.path.exists('optics_test_dir/CHGCAR')) incar = Incar.from_file('optics_test_dir/INCAR') self.assertTrue(incar['LOPTICS']) self.assertEqual(incar['NEDOS'], 1145) #Remove the directory in which the inputs have been created shutil.rmtree('optics_test_dir')
# coding: utf-8 from pymatgen.io.vasp.sets import MPOpticsNonSCFVaspInputSet vis = MPOpticsNonSCFVaspInputSet(prev_calc_dir=".") print vis.get_incar(vis.prev_run["structure"])