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")
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()