def itest_gbrv_flow(fwp, tvars):
"""The the GBRV flow: relaxation + EOS computation."""
factory = GbrvFactory()
#pseudo = "si_pbe_v1_abinit.paw"
pseudo = abidata.pseudo("Si.GGA_PBE-JTH-paw.xml")
ecut = 2
pawecutdg = 2 * ecut if pseudo.ispaw else None
flow = abilab.Flow(workdir=fwp.workdir,
manager=fwp.manager,
pickle_protocol=0)
struct_types = ["fcc"] #, "bcc"]
for struct_type in struct_types:
work = factory.relax_and_eos_work(pseudo,
struct_type,
ecut,
pawecutdg=pawecutdg,
paral_kgb=tvars.paral_kgb)
flow.register_work(work)
flow.allocate()
flow.build_and_pickle_dump()
fwp.scheduler.add_flow(flow)
assert fwp.scheduler.start() == 0
assert not fwp.scheduler.exceptions
#work = flow[0]
#t0 = work[0]
#assert len(work) == 1
#t0.start_and_wait()
#flow.check_status()
# At this point on_all_ok is called.
#assert t0.status == t0.S_OK
#assert len(flow) == 2
#assert len(flow[1]) == 9
#assert not flow.all_ok
#for task in flow[1]:
# task.start_and_wait()
flow.check_status()
flow.show_status()
assert all(work.finalized for work in flow)
assert flow.all_ok
def itest_gbrv_gga_ncsoc_flow(fwp, tvars):
"""Testing the GBRV flow with GGA and ONCVPSP+SO (relaxation + EOS)"""
#return
pseudo = pdj_data.pseudo("Pb-d-3_r.psp8").as_tmpfile(tmpdir=fwp.workdir)
assert pseudo is not None
assert pseudo.supports_soc
assert not pseudo.dojo_report.exceptions
factory = GbrvFactory(pseudo.xc)
ecut = 2
#ecut = 6
pawecutdg = 2 * ecut if pseudo.ispaw else None
flow = abilab.Flow(workdir=fwp.workdir, manager=fwp.manager)
struct_types = [
"fcc",
] # "bcc"]
assert pseudo.dojo_report.has_trial("gbrv_fcc", ecut=4)
assert not pseudo.dojo_report.has_trial("gbrv_fcc", ecut=ecut)
for struct_type in struct_types:
work = factory.relax_and_eos_work(pseudo,
struct_type,
ecut,
pawecutdg=pawecutdg,
include_soc=True,
paral_kgb=tvars.paral_kgb)
flow.register_work(work)
flow.build_and_pickle_dump(abivalidate=True)
fwp.scheduler.add_flow(flow)
assert fwp.scheduler.start() == 0
assert not fwp.scheduler.exceptions
flow.check_status(show=True)
assert all(work.finalized for work in flow)
assert flow.all_ok
print(pseudo.dojo_report)
assert pseudo.dojo_report.has_trial("gbrv_fcc_soc", ecut=ecut)
assert not pseudo.dojo_report.exceptions
def itest_gbrv_gga_pawxml_flow(fwp, tvars):
"""Testing the GBRV flow with GGA and PAW-XML (relaxation + EOS)"""
pseudo = pdj_data.pseudo("Si.GGA_PBE-JTH-paw.xml").as_tmpfile(
tmpdir=fwp.workdir)
assert pseudo is not None
assert pseudo.has_dojo_report
assert not pseudo.dojo_report.exceptions
factory = GbrvFactory(pseudo.xc)
ecut = 4
pawecutdg = 2 * ecut if pseudo.ispaw else None
flow = abilab.Flow(workdir=fwp.workdir, manager=fwp.manager)
struct_types = [
"fcc",
] # "bcc"]
assert not pseudo.dojo_report.has_trial("gbrv_fcc", ecut=ecut)
for struct_type in struct_types:
work = factory.relax_and_eos_work(pseudo,
struct_type,
ecut,
pawecutdg=pawecutdg,
paral_kgb=tvars.paral_kgb)
flow.register_work(work)
flow.build_and_pickle_dump(abivalidate=True)
fwp.scheduler.add_flow(flow)
assert fwp.scheduler.start() == 0
assert not fwp.scheduler.exceptions
flow.check_status(show=True)
assert all(work.finalized for work in flow)
assert flow.all_ok
print(pseudo.dojo_report)
assert pseudo.dojo_report.has_trial("gbrv_fcc", ecut=ecut)
assert not pseudo.dojo_report.exceptions
def build_flow(pseudo, options):
"""
Build the flow, returns None if the test has been already performed.
"""
print(pseudo)
if not pseudo.has_dojo_report:
raise ValueError("Cannot find dojo_report")
if options.soc and not pseudo.supports_soc:
raise TypeError(
"SOC is on but pseudo does not support spin-orbit coupling")
if not options.soc and pseudo.supports_soc and pseudo.path.endswith(
"psp8"):
cprint(
"[STRANGE]: Your psp8 pseudo supports SOC but options.soc is off",
"magenta")
report = pseudo.dojo_report
if options.verbose > 1: print(report)
workdir = pseudo.basename + "_DOJO" if options.workdir is None else options.workdir
if os.path.exists(workdir):
cprint("Directory %s already exists" % workdir, "red")
return None
flow = abilab.Flow(workdir=workdir, manager=options.manager)
extra_abivars = {
"mem_test": 0,
#"nstep": 100,
"paral_kgb": options.paral_kgb
}
#flow.walknset_vars(extra_abivars)
# Build ecut mesh.
try:
ppgen_ecut = int(report["ppgen_hints"]["high"]["ecut"])
ecut_list = copy.copy(report["ecuts"])
except KeyError:
cprint(
'New pseudo without report from the generator, the convergence study is started from 16H',
"yellow")
#raise NotImplementedError()
# TODO
#report = DojoReport.from_pseudo(pseudo)
report["ppgen_hints"] = {}
report["ppgen_hints"]["high"] = {}
report["ppgen_hints"]["high"]["ecut"] = 16.0
report["ecuts"] = [16.0, 20.0, 24.0]
report.json_write(pseudo.djrepo_path)
#pseudo.write_dojo_report(report)
ppgen_ecut = int(report["ppgen_hints"]["high"]["ecut"])
ecut_list = copy.copy(report["ecuts"])
try:
ecut_hint = int(report["hints"]["normal"]["ecut"])
except KeyError:
try:
ecut_hint = int(report["ppgen_hints"]["normal"]["ecut"])
except KeyError:
ecut_hint = ppgen_ecut
#if options.extend:
# next_ecut = max(ecut_list) + 2
# ecut_list.append(next_ecut)
#if options.new_ecut:
# ecut_list.append(options['new-ecut'])
add_ecuts = False
if add_ecuts:
#dense_right = np.linspace(ppgen_ecut, ppgen_ecut + 10, num=6)
#dense_left = np.linspace(ppgen_ecut-8, ppgen_ecut, num=4, endpoint=False)
#coarse_high = np.linspace(ppgen_ecut + 15, ppgen_ecut + 40, num=4)
dense_right = np.arange(ppgen_ecut, ppgen_ecut + 6 * 2, step=2)
dense_left = np.arange(max(ppgen_ecut - 6, 2), ppgen_ecut, step=2)
coarse_high = np.arange(ppgen_ecut + 15, ppgen_ecut + 35, step=5)
ecut_list = list(dense_left) + list(dense_right) + list(coarse_high)
# Computation of the deltafactor.
if "df" in options.trials or "deltafactor" in options.trials:
factory = DeltaFactory(xc=pseudo.xc)
dojo_trial = "deltafactor" if not options.soc else "deltafactor_soc"
#ecut_list = [75]
for ecut in ecut_list:
if report.has_trial(dojo_trial, ecut=ecut):
cprint(
"[%s]: ignoring ecut=%s because it's already in the DOJO_REPORT"
% (dojo_trial, ecut), "magenta")
continue
# Build and register the work.
pawecutdg = 2 * ecut if pseudo.ispaw else None
work = factory.work_for_pseudo(pseudo,
kppa=6750,
ecut=ecut,
pawecutdg=pawecutdg,
include_soc=options.soc,
**extra_abivars)
flow.register_work(work, workdir='WDF' + str(ecut))
# GBRV tests.
if "gbrv" in options.trials:
gbrv_factory = GbrvFactory(xc=pseudo.xc)
gbrv_structs = ("fcc", "bcc")
for struct_type in gbrv_structs:
dojo_trial = "gbrv_" + struct_type
if options.soc: dojo_trial += "_soc"
for ecut in ecut_list:
if report.has_trial(dojo_trial, ecut=ecut):
cprint(
"[gbrv]: ignoring ecut=%s because it's already in the DOJO_REPORT"
% ecut, "magenta")
continue
# Build and register the work.
pawecutdg = 2 * ecut if pseudo.ispaw else None
work = gbrv_factory.relax_and_eos_work(pseudo,
struct_type,
ecut=ecut,
pawecutdg=pawecutdg,
include_soc=options.soc,
ntime=50,
**extra_abivars)
flow.register_work(work,
workdir="GBRV_" + struct_type + str(ecut))
# GHOSTS test
if "ghosts" in options.trials:
assert not options.soc
dojo_trial = "ghosts" if not options.soc else "ghosts_soc"
ghosts_factory = GhostsFactory(pseudo.xc)
ecut = int(report["ppgen_hints"]["high"]["ecut"])
pawecutdg = None if not pseudo.ispaw else int(
report["ppgen_hints"]["high"]["pawecutdg"])
#str_ecut = '%.1f' % ecut
#print(report["ghosts"].pop(ecut, None))
if report.has_trial(dojo_trial, ecut=ecut):
cprint(
"[%s]: ignoring ecut=%s because it's already in the DOJO_REPORT"
% (dojo_trial, ecut), "magenta")
else:
# Build and register the work.
work = ghosts_factory.work_for_pseudo(pseudo,
kppa=2000,
maxene=250,
ecut=ecut,
pawecutdg=pawecutdg,
**extra_abivars)
if work is not None:
flow.register_work(work, workdir='GhostsAt' + str(ecut))
else:
cprint(
'Cannot create GhostsAt%s work, factory returned None' %
str(ecut), "magenta")
# phonons at gamma test.
if "phgamma" in options.trials:
phg_factory = GammaPhononFactory(pseudo.xc)
dojo_trial = "phgamma" if not options.soc else "phgamma_soc"
for ecut in ecut_list:
if report.has_trial(dojo_trial, ecut=ecut):
cprint(
"[%s]: ignoring ecut=%s because it's already in the DOJO_REPORT"
% (dojo_trial, ecut), "magenta")
continue
# Build and register the work.
pawecutdg = 2 * ecut if pseudo.ispaw else None
work = phg_factory.work_for_pseudo(pseudo,
kppa=1000,
ecut=ecut,
pawecutdg=pawecutdg,
include_soc=options.soc)
if work is not None:
flow.register_work(work)
else:
cprint(
'Cannot create phgamma work for ecut %s, factory returned None'
% str(ecut), "magenta")
if "raren_relax" in options.trials:
nirer_factory = RocksaltRelaxationFactory(pseudo.xc)
dojo_trial = "raren_relax" if not options.soc else "raren_relax_soc"
l = []
for ecut in ecut_list:
if report.has_trial(dojo_trial, ecut=ecut):
cprint(
"[%s]: ignoring ecut=%s because it's already in the DOJO_REPORT"
% (dojo_trial, ecut), "magenta")
continue
l.append(ecut)
ecut_list = l
# Build and register the work.
pawecutdg = 2 * ecut if pseudo.ispaw else None
work = nirer_factory.work_for_pseudo(pseudo,
ecut_list,
pawecutdg=pawecutdg,
include_soc=options.soc)
if work is not None:
flow.register_work(work)
else:
cprint('Cannot create nirer work, factory returned None',
"magenta")
if len(flow) > 0:
return flow.allocate()
else:
# Empty flow since all trials have been already performed.
return None
