def build_flow(options):
structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
scf_kppa = 40
nscf_nband = 6
ndivsm = 5
#dos_ngkpt = [4,4,4]
#dos_shiftk = [0.1, 0.2, 0.3]
extra_abivars = dict(
ecut=6,
timopt=-1,
accesswff=3,
istwfk="*1",
)
# 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_")
# Instantiate the TaskManager.
manager = abilab.TaskManager.from_user_config() if not options.manager else \
abilab.TaskManager.from_file(options.manager)
# Initialize the flow.
# FIXME Abistructure is not pickleable with protocol -1
flow = abilab.AbinitFlow(workdir=workdir, manager=manager, pickle_protocol=0)
work = bandstructure(structure, abidata.pseudos("14si.pspnc"), scf_kppa, nscf_nband, ndivsm,
spin_mode="unpolarized", smearing=None, **extra_abivars)
flow.register_work(work)
return flow.allocate()
def make_flow(workdir="tmp_ht_si_ebands"):
structure = AbiStructure.asabistructure(data.cif_file("si.cif"))
scf_kppa = 40
nscf_nband = 6
ndivsm = 5
#dos_ngkpt = [4,4,4]
#dos_shiftk = [0.1, 0.2, 0.3]
extra_abivars = dict(
ecut=6,
timopt=-1,
accesswff=3,
istwfk="*1",
)
manager = abilab.TaskManager.from_user_config()
# Initialize the flow.
# FIXME Abistructure is not pickleable with protocol -1
flow = abilab.AbinitFlow(workdir=workdir, manager=manager, pickle_protocol=0)
work = bandstructure(structure, data.pseudos("14si.pspnc"), scf_kppa, nscf_nband, ndivsm,
spin_mode="unpolarized", smearing=None, **extra_abivars)
flow.register_work(work)
return flow.allocate()
def itest_htc_bandstructure(fwp, tvars):
"""Test band-structure calculations done with the HTC interface."""
structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
scf_kppa = 20
nscf_nband = 6
ndivsm = 5
dos_kppa = 40
# TODO: Add this options because I don't like the kppa approach
# I had to use it because it was the approach used in VaspIO
#dos_ngkpt = [4,4,4]
#dos_shiftk = [0.1, 0.2, 0.3]
extra_abivars = dict(
ecut=2,
paral_kgb=tvars.paral_kgb,
)
# Initialize the flow.
flow = abilab.AbinitFlow(workdir=fwp.workdir, manager=fwp.manager)
work = bandstructure(structure, abidata.pseudos("14si.pspnc"), scf_kppa, nscf_nband, ndivsm,
spin_mode="unpolarized", smearing=None, dos_kppa=dos_kppa, **extra_abivars)
flow.register_work(work)
flow.allocate()
flow.build_and_pickle_dump()
fwp.scheduler.add_flow(flow)
fwp.scheduler.start()
assert fwp.scheduler.num_excs == 0
assert fwp.scheduler.nlaunch == 3
flow.show_status()
assert flow.all_ok
assert all(work.finalized for work in flow)
# Test if GSR files are produced and are readable.
for i, task in enumerate(work):
gsr_path = task.outdir.list_filepaths(wildcard="*GSR.nc")[0]
gsr = abilab.abiopen(gsr_path)
print(gsr)
assert gsr.nsppol == 1
assert gsr.structure == structure
ebands = gsr.ebands
# TODO: This does not work yet because GSR files do not contain
# enough info to understand if we have a path or a mesh.
#if i == 2:
# Bandstructure case
#assert ebands.has_bzpath
#with pytest.raises(ebands.Error):
# ebands.get_edos()
if i == 3:
# DOS case
assert ebands.has_bzmesh
gsr.bands.get_edos()