Python MPOpticsNonSCFVaspInputSet Beispiele

Beispiel #1

Datei: test_sets.py Projekt: AtlasL/pymatgen

    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')

Beispiel #2

    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')

Beispiel #3

Datei: test.py Projekt: yanguang21/pymatgen

# coding: utf-8
from pymatgen.io.vasp.sets import MPOpticsNonSCFVaspInputSet
vis = MPOpticsNonSCFVaspInputSet(prev_calc_dir=".")

print vis.get_incar(vis.prev_run["structure"])