def itest_relaxation_with_restart_from_den(fwp, tvars):
"""Test structural relaxations with automatic restart from DEN files."""
# Build the flow
flow = abilab.Flow(fwp.workdir, manager=fwp.manager)
# Use small value for ntime to trigger restart, then disable the output of the WFK file.
ion_input, ioncell_input = make_ion_ioncell_inputs(tvars,
dilatmx=1.1,
ntime=3)
ion_input.set_vars(prtwf=0)
ioncell_input.set_vars(prtwf=0)
relax_work = abilab.RelaxWork(ion_input, ioncell_input)
flow.register_work(relax_work)
assert flow.make_scheduler().start() == 0
flow.show_status()
assert all(work.finalized for work in flow)
assert flow.all_ok
# we should have (0, 1) restarts and no WFK file in outdir.
for i, task in enumerate(relax_work):
assert task.status == task.S_OK
assert task.num_restarts == i
assert task.num_corrections == 0
assert not task.outdir.has_abiext("WFK")
if has_matplotlib:
assert relax_work.plot_ion_relaxation(show=False) is not None
assert relax_work.plot_ioncell_relaxation(show=False) is not None
flow.rmtree()
def build_flow(options):
# Working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
workdir = options.workdir
if not options.workdir:
workdir = os.path.basename(__file__).replace(".py", "").replace("run_", "flow_")
# Create the flow
flow = abilab.Flow(workdir, manager=options.manager, remove=options.remove)
# Create a relaxation work and add it to the flow.
ion_inp, ioncell_inp = make_ion_ioncell_inputs()
relax_work = abilab.RelaxWork(ion_inp, ioncell_inp)
flow.register_work(relax_work)
#bands_work = abilab.BandStructureWork(scf_input, nscf_input)
bands_work = abilab.Work()
deps = {relax_work[-1]: "@structure"}
deps = {relax_work[-1]: ["DEN", "@structure"]} # --> This is not possible because the file ext is changed!
#deps = {relax_work[-1]: ["WFK", "@structure"]} # --> This triggers an infamous bug in abinit
bands_work.register_relax_task(ioncell_inp, deps=deps)
flow.register_work(bands_work)
return flow
def test_ion_ioncell_relax_input(self):
"""Testing ion_ioncell_relax_input factory."""
multi = ion_ioncell_relax_input(self.si_structure,
self.si_pseudo,
kppa=10,
ecut=2)
#scf_kppa, scf_nband #accuracy="normal", spin_mode="polarized",
#smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None)
ion_inp, ioncell_inp = multi.split_datasets()
flow = abilab.Flow.temporary_flow()
flow.register_work(abilab.RelaxWork(ion_inp, ioncell_inp))
assert flow.build_and_pickle_dump(abivalidate=True) == 0
def test_ion_ioncell_relax_input(self):
"""Testing ioncell_relax_input factory."""
inp = ion_ioncell_relax_input(self.si_structure,
self.si_pseudo,
kppa=10,
ecut=2)
#scf_kppa, scf_nband #accuracy="normal", spin_mode="polarized",
#smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None)
self.validate_inp(inp)
ion_inp, ioncell_inp = inp.split_datasets()
#return
flow = abilab.Flow("flow_ion_ioncell_relax_input")
flow.register_work(abilab.RelaxWork(ion_inp, ioncell_inp))
flow.allocate()
def main(options):
#structure = abidata.structure_from_ucell("MgB2")
#pseudos = abilab.PseudoTable(abidata.pseudos("12mg.pspnc", "5b.pspnc"))
structure = abidata.structure_from_ucell("NiO")
pseudos = abidata.pseudos("28ni.paw", "8o.2.paw")
inp = ion_ioncell_relax_input(structure, pseudos, ecut=8, pawecutdg=12)
inp.chkprim = 0
ion_inp, ioncell_inp = inp.split_datasets()
# Create the flow
flow = abilab.Flow("flow_debug_relax")
relax_work = abilab.RelaxWork(ion_inp, ioncell_inp)
flow.register_work(relax_work)
return flow.allocate()
def build_flow(options):
# Working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
workdir = options.workdir
if not options.workdir:
workdir = os.path.basename(__file__).replace(".py", "").replace(
"run_", "flow_")
# Create the flow
flow = abilab.Flow(workdir, manager=options.manager, remove=options.remove)
paral_kgb = 1
#paral_kgb = 0 # This one is OK
# Create a relaxation work and add it to the flow.
ion_inp, ioncell_inp = make_ion_ioncell_inputs(paral_kgb=paral_kgb)
relax_work = abilab.RelaxWork(ion_inp, ioncell_inp)
flow.register_work(relax_work)
scf_inp, nscf_inp = make_scf_nscf_inputs(paral_kgb=paral_kgb)
bands_work = abilab.BandStructureWork(scf_inp, nscf_inp)
# The scf task in bands work restarts from the DEN file of the last task in relax_work
if paral_kgb == 0:
# cg works fine if we restart from the WFK
bands_work.scf_task.add_deps({relax_work[-1]: "WFK"})
else:
# --> This triggers an infamous bug in abinit
bands_work.scf_task.add_deps({relax_work[-1]: "WFK"})
# --> This is ok if we used fourier_interp to change the FFT mesh.
#bands_work.scf_task.add_deps({relax_work[-1]: "DEN"})
# All task in bands_work will fetch the relaxed structure from the last task in relax_work
for task in bands_work:
task.add_deps({relax_work[-1]: "@structure"})
flow.register_work(bands_work)
flow.allocate()
flow.use_smartio()
flow.set_garbage_collector()
return flow
