Ejemplo n.º 1
0
 def test__vasp_incar_setup(self):
     my_poscar = pymatgen.io.vaspio.Poscar.from_file("structures/POSCAR_00")
     my_structure = my_poscar.structure
     my_poscar.write_file("childdir/POSCAR")
     kdict=dict()
     kdict['mast_xc'] = "pw91"
     kdict['mast_pp_setup']={'Cr':'Cr_pv','Fe':'Fe_sv','Ni':'Ni_pv'}
     kdict['mast_neb_settings']=dict()
     kdict['mast_neb_settings']['images']=3
     kdict['IBRION'] = '1'
     kdict['POTIM'] = '0.5'
     kdict['LCLIMB'] = 'True'
     kdict['SPRING'] ='-5'
     myvc = VaspNEBChecker(name="childdir",program_keys=kdict,structure=my_structure)
     mypot = myvc._vasp_potcar_setup(my_poscar)
     myvc._vasp_incar_setup(mypot, my_poscar)
     myvc._vasp_neb_incar_modify()
     myincar = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir,"childdir","INCAR"))
     incar_compare = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir,"files","INCAR"))
     self.assertEqual(myincar, incar_compare)