Ejemplos de VaspNEBChecker.get_path_to_write_neb_parent_energy en Python

Ejemplo n.º 1

Archivo: test_vaspnebchecker.py Proyecto: uw-cmg/MAST

 def test_get_path_to_write_neb_parent_energy(self):
     kdict=dict()
     kdict['mast_neb_settings']=dict()
     kdict['mast_neb_settings']['images']=3
     myvcneb=VaspNEBChecker(name="childdir",program_keys = kdict)
     mypath = myvcneb.get_path_to_write_neb_parent_energy(1)
     self.assertEqual(mypath, "childdir/00/OSZICAR")
     mypath = myvcneb.get_path_to_write_neb_parent_energy(2)
     self.assertEqual(mypath, "childdir/04/OSZICAR")
     mypath = myvcneb.get_path_to_write_neb_parent_energy('02')
     self.assertEqual(mypath, "childdir/02/OSZICAR")