# and make it dependent on the number of cores ncores=512 kpar_dft=32 kpar_chi=32 ncore_per_kpoint_dft=ncores/kpar_dft ncore_per_kpoint_chi=ncores/kpar_chi remainder=ncore_per_kpoint_dft%ncore_per_kpoint_chi fw1_task1=ScriptTask.from_str("pwd") fw1=VaspFirework(fw1_task1,name=mname) # standard DFT first vasp1=VaspInputInterface(s) nelect=vasp1.get_nelect() nbands=nelect*3/2 remainder=nbands%ncore_per_kpoint_dft add=ncore_per_kpoint_dft-remainder nbands=int(nbands+add) vasp1.ALGO='Normal' vasp1.KPAR=kpar_dft vasp1.NBANDS=nbands vasp1.NEDOS=4096 vasp1.kpts_style='Gamma' vasp1.kpts=[6,6,6] vasp1.kpts_shift=[0,0,0] fw1.add_task(vasp1) fw1.add_handler('FrozenJobErrorHandler')
def test_get_nelect_from_interface(self): input = VaspInputInterface(s=self.mol_file, config_file=self.config_file) nelect = input.get_nelect() self.assertEqual(nelect, 8.0, msg=None)