def itest_relaxation_with_target_dilatmx(fwp, tvars):
"""Test structural relaxations with automatic restart from DEN files."""
# Build the flow
flow = flowtk.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=1.05)
target_dilatmx = 1.03
relax_work = flowtk.RelaxWork(ion_input,
ioncell_input,
target_dilatmx=target_dilatmx)
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
#assert relax_work.last_dilatmx <= target_dilatmx
# we should have (0, 1) restarts
for i, task in enumerate(relax_work):
assert task.status == task.S_OK
assert task.num_restarts == i
assert task.num_corrections == 0
assert relax_work[1].input["dilatmx"] == 1.03
flow.rmtree()
def itest_relaxation_with_restart_from_den(fwp, tvars):
"""Test structural relaxations with automatic restart from DEN files."""
# Build the flow
flow = flowtk.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 = flowtk.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_")
if not options.workdir:
if os.getenv("READTHEDOCS", False):
__file__ = os.path.join(os.getcwd(), "run_relax.py")
options.workdir = os.path.basename(__file__).replace(
".py", "").replace("run_", "flow_")
# Create the flow
flow = flowtk.Flow(options.workdir, manager=options.manager)
# Create a relaxation work and add it to the flow.
ion_inp, ioncell_inp = make_ion_ioncell_inputs()
relax_work = flowtk.RelaxWork(ion_inp, ioncell_inp)
flow.register_work(relax_work)
#bands_work = flowtk.BandStructureWork(scf_input, nscf_input)
bands_work = flowtk.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 itest_relaxation_with_target_dilatmx(fwp, tvars):
"""Test structural relaxations with automatic restart from DEN files."""
# Build the flow
flow = flowtk.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=1.05)
target_dilatmx = 1.03
relax_work = flowtk.RelaxWork(ion_input, ioncell_input, target_dilatmx=target_dilatmx)
flow.register_work(relax_work)
assert flow.make_scheduler().start() == 0
flow.show_status()
assert all(work.finalized for work in flow)
if not flow.all_ok:
flow.debug()
raise RuntimeError()
#assert relax_work.last_dilatmx <= target_dilatmx
# we should have (0, 1) restarts
for i, task in enumerate(relax_work):
assert task.status == task.S_OK
assert task.num_restarts == i
assert task.num_corrections == 0
assert relax_work[1].input["dilatmx"] == 1.03
# check that when decreasing the dilatmx it actually takes the previously relaxed
# structure and does not start from scratch again: the lattice should not be the same.
assert not np.allclose(relax_work.ion_task.get_final_structure().lattice_vectors(),
relax_work.ioncell_task.input.structure.lattice_vectors())
flow.rmtree()
def build_flow(options):
# Working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
if not options.workdir:
if os.getenv("READTHEDOCS", False):
__file__ = os.path.join(os.getcwd(), "run_relax_and_ebands.py")
options.workdir = os.path.basename(__file__).replace(
".py", "").replace("run_", "flow_")
# Create the flow
flow = flowtk.Flow(options.workdir, manager=options.manager)
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 = flowtk.RelaxWork(ion_inp, ioncell_inp)
flow.register_work(relax_work)
scf_inp, nscf_inp = make_scf_nscf_inputs(paral_kgb=paral_kgb)
bands_work = flowtk.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