def test_scf(): atoms = build_structure(name='BaTiO3', mag='PM') scf_inp = make_scf_input(atoms, spin_mode='unpolarized',is_metal=False) ebands_inp = ebands_from_gsinput(scf_inp) dos_inp = dos_from_gsinput(scf_inp, dos_kppa=400) #scf_task = flowapi.ScfTask(scf_inp) #ebands_task = flowapi.NscfTask(ebands_inp) #dos_task = flowapi.NscfTask(dos_inp) band_work = flowapi.BandStructureWork( scf_inp, ebands_inp, dos_inp, workdir=None) #phonon_work=flowapi.PhononWork() #phonon_work.from_scf_input() flow = flowapi.Flow('BaTiO3_scf') flow.register_work(band_work) #flow.build_and_pickle_dump() #flow.plot_networkx() #flow.show_status() #flow.make_scheduler().start() flow_phbands = flowapi.PhononFlow.from_scf_input( 'BaTiO3_phonon', scf_inp, ph_ngqpt=(2, 2, 2), with_becs=True) flow_phbands.make_scheduler().start() flow_phbands.show_summary()
def test_ebands_dos_from_gsinput(self): """Testing ebands_from_gsinput and dos_from_gsinput""" from abipy.abio.factories import ebands_from_gsinput, dos_from_gsinput gs_inp = gs_input(self.si_structure, self.si_pseudo, kppa=None, ecut=2, spin_mode="unpolarized") ebands_inp = ebands_from_gsinput(gs_inp, nband=None, ndivsm=15, accuracy="normal") self.abivalidate_input(ebands_inp) dos_kppa = 3000 edos_inp = dos_from_gsinput(gs_inp, dos_kppa, nband=None, accuracy="normal", pdos=False) self.abivalidate_input(edos_inp) factory_obj = BandsFromGsFactory(nband=None, ndivsm=15, accuracy="normal") self.assertMSONable(factory_obj) ebands_input_obj = factory_obj.build_input(gs_inp)
def test_ebands_dos_from_gsinput(self): """Testing ebands_from_gsinput and dos_from_gsinput""" from abipy.abio.factories import ebands_from_gsinput, dos_from_gsinput gs_inp = gs_input(self.si_structure, self.si_pseudo, kppa=None, ecut=2, spin_mode="unpolarized") ebands_inp = ebands_from_gsinput(gs_inp, nband=None, ndivsm=15, accuracy="normal") ebands_inp.abivalidate() dos_kppa = 3000 edos_inp = dos_from_gsinput(gs_inp, dos_kppa, nband=None, accuracy="normal", pdos=False) edos_inp.abivalidate()