def itest_phonopy_flow(fwp, tvars):
"""
Testing phonopy flow with the scheduler.
"""
if not has_phonopy():
raise unittest.SkipTest("This test requires phonopy")
#print("tvars:\n %s" % str(tvars))
si_structure = abidata.structure_from_cif("si.cif")
gsinp = gs_input(si_structure,
pseudos=abidata.pseudos("14si.pspnc"),
kppa=10,
ecut=2,
spin_mode="unpolarized")
gsinp["paral_kgb"] = tvars.paral_kgb
flow = flowtk.Flow(workdir=fwp.workdir, manager=fwp.manager)
scdims = [2, 2, 2]
phpy_work = abiph.PhonopyWork.from_gs_input(gsinp,
scdims=scdims,
phonopy_kwargs=None,
displ_kwargs=None)
flow.register_work(phpy_work)
assert hasattr(phpy_work, "phonon")
assert len(phpy_work.phonopy_tasks) == len(phpy_work)
assert len(phpy_work.phonopy_tasks) == 1
assert len(phpy_work.bec_tasks) == 0
nptu.assert_equal(scdims, phpy_work.scdims)
# Will remove output files (WFK)
flow.set_garbage_collector()
flow.use_smartio()
flow.build_and_pickle_dump(abivalidate=True)
scheduler = flow.make_scheduler()
assert scheduler.start() == 0
assert not scheduler.exceptions
flow.show_status()
assert flow.all_ok
assert all(work.finalized for work in flow)
# The WFK files should have been removed because we called set_garbage_collector
for task in flow[0]:
assert not task.outdir.has_abiext("WFK")
out_filenames = set(
[os.path.basename(f) for f in phpy_work.outdir.list_filepaths()])
nmiss = 0
for f in [
"POSCAR", "disp.yaml", "FORCE_SETS", "band.conf", "dos.conf",
"band-dos.conf", "README.md"
]:
if f not in out_filenames:
nmiss += 1
print("Cannot find %s in work.outdir" % f)
assert nmiss == 0
def itest_phonopy_flow(fwp, tvars):
"""
Testing phonopy Gruneisen flow with the scheduler.
"""
if not has_phonopy():
raise unittest.SkipTest("This test requires phonopy")
#print("tvars:\n %s" % str(tvars))
si_structure = abidata.structure_from_cif("si.cif")
gsinp = gs_input(si_structure, pseudos=abidata.pseudos("14si.pspnc"), kppa=10, ecut=2, spin_mode="unpolarized")
gsinp["paral_kgb"] = tvars.paral_kgb
flow = flowtk.Flow(workdir=fwp.workdir, manager=fwp.manager)
scdims = [2, 2, 2]
# Grunesein with phonopy
grun_work = abiph.PhonopyGruneisenWork.from_gs_input(gsinp, voldelta=0.1, scdims=scdims,
phonopy_kwargs=None, displ_kwargs=None)
flow.register_work(grun_work)
assert len(grun_work) == 3
nptu.assert_equal(scdims, grun_work.scdims)
# Will remove output files (WFK)
flow.set_garbage_collector()
flow.use_smartio()
flow.build_and_pickle_dump(abivalidate=True)
scheduler = flow.make_scheduler()
assert scheduler.start() == 0
assert not scheduler.exceptions
flow.show_status()
assert flow.all_ok
# Initialial work + 3 phonopy works.
assert len(flow) == 4
assert all(work.finalized for work in flow)
# The WFK files should have been removed because we called set_garbage_collector
# FIXME: This does not work because new works that have been created.
#for task in flow.iflat_tasks():
# assert not task.outdir.has_abiext("WFK")
for work in flow[1:]:
out_filenames = set([os.path.basename(f) for f in work.outdir.list_filepaths()])
nmiss = 0
for f in ["POSCAR", "disp.yaml", "FORCE_SETS", "band.conf", "dos.conf", "band-dos.conf", "README.md"]:
if f not in out_filenames:
nmiss += 1
print("Cannot find %s in work.outdir" % f)
assert nmiss == 0
def itest_phonopy_gruneisen_flow(fwp, tvars):
"""
Testing phonopy Gruneisen flow with the scheduler.
"""
if not has_phonopy():
raise unittest.SkipTest("This test requires phonopy")
#print("tvars:\n %s" % str(tvars))
si_structure = abidata.structure_from_cif("si.cif")
gsinp = gs_input(si_structure,
pseudos=abidata.pseudos("14si.pspnc"),
kppa=10,
ecut=2,
spin_mode="unpolarized")
gsinp["paral_kgb"] = tvars.paral_kgb
flow = flowtk.Flow(workdir=fwp.workdir, manager=fwp.manager)
scdims = [2, 2, 2]
# Grunesein with phonopy
grun_work = abiph.PhonopyGruneisenWork.from_gs_input(gsinp,
voldelta=0.1,
scdims=scdims,
phonopy_kwargs=None,
displ_kwargs=None)
flow.register_work(grun_work)
assert len(grun_work) == 3
nptu.assert_equal(scdims, grun_work.scdims)
# Will remove output files (WFK)
flow.set_garbage_collector()
flow.use_smartio()
flow.build_and_pickle_dump(abivalidate=True)
scheduler = flow.make_scheduler()
assert scheduler.start() == 0
assert not scheduler.exceptions
flow.show_status()
if not flow.all_ok:
flow.debug()
raise RuntimeError()
# Initialial work + 3 phonopy works.
assert len(flow) == 4
assert all(work.finalized for work in flow)
# The WFK files should have been removed because we called set_garbage_collector
# FIXME: This does not work because new works that have been created.
#for task in flow.iflat_tasks():
# assert not task.outdir.has_abiext("WFK")
for work in flow[1:]:
out_filenames = set(
[os.path.basename(f) for f in work.outdir.list_filepaths()])
nmiss = 0
for f in [
"POSCAR", "disp.yaml", "FORCE_SETS", "band.conf", "dos.conf",
"band-dos.conf", "README.md"
]:
if f not in out_filenames:
nmiss += 1
print("Cannot find %s in work.outdir" % f)
assert nmiss == 0