def input_scf_si_low():
pseudos = abidata.pseudos("14si.pspnc")
cif_file = abidata.cif_file("si.cif")
structure = abilab.Structure.from_file(cif_file)
return ebands_input(structure, pseudos, kppa=100,
ecut=6).split_datasets()[0]
def __init__(self, structure, pseudos):
abiinput = ebands_input(structure, pseudos).split_datasets()[0]
abitask = AbiFireTask(abiinput)
self.scf_fw = Firework(abitask)
self.wf = Workflow([self.scf_fw])
def __init__(self, structure, pseudos):
abiinput = ebands_input(structure, pseudos).split_datasets()[0]
abitask = AbiFireTask(abiinput)
self.scf_fw = Firework(abitask)
self.wf = Workflow([self.scf_fw])
def benchmark_input_scf(request):
pseudos = abidata.pseudos("14si.pspnc", "6c.pspnc", "3li.pspnc", "9f.pspnc",
"12mg.pspnc", "8o.pspnc", "31ga.pspnc", "7n.pspnc")
rest = MPRester()
structure = rest.get_structure_by_material_id(request.param)
try:
return ebands_input(structure, pseudos, kppa=100, ecut=6).split_datasets()[0]
except Exception:
#to deal with missing pseudos
pytest.skip('Cannot create input for material {}.'.format(request.param))
def benchmark_input_scf(request):
pseudos = abidata.pseudos("14si.pspnc", "6c.pspnc", "3li.pspnc", "9f.pspnc",
"12mg.pspnc", "8o.pspnc", "31ga.pspnc", "7n.pspnc")
rest = MPRester()
structure = rest.get_structure_by_material_id(request.param)
try:
return ebands_input(structure, pseudos, kppa=100, ecut=6).split_datasets()[0]
except:
#to deal with missing pseudos
pytest.skip('Cannot create input for material {}.'.format(request.param))
def input_scf_si_low():
pseudos = abidata.pseudos("14si.pspnc")
structure = get_si_structure()
return ebands_input(structure,
pseudos,
kppa=100,
ecut=6,
spin_mode="unpolarized",
accuracy="low").split_datasets()[0]
def abinp_ebands(options):
"""Build Abinit input for band structure calculations."""
structure = get_structure(options)
pseudos = get_pseudotable(options)
multi = factories.ebands_input(structure, pseudos,
kppa=None, nscf_nband=None, ndivsm=15,
ecut=None, pawecutdg=None, scf_nband=None, accuracy="normal", spin_mode="unpolarized",
smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None, dos_kppa=None)
# Add getwfk variables.
for inp in multi[1:]:
inp["getwfk"] = 1
return finalize(multi, options)
def abinp_ebands(options):
"""Build Abinit input for band structure calculations."""
structure = get_structure(options)
pseudos = get_pseudotable(options)
multi = factories.ebands_input(structure, pseudos,
kppa=options.kppa, nscf_nband=None, ndivsm=15,
ecut=None, pawecutdg=None, scf_nband=None, accuracy="normal", spin_mode=options.spin_mode,
smearing=options.smearing, charge=0.0, scf_algorithm=None, dos_kppa=None)
# Add getwfk variables.
for inp in multi[1:]:
inp["getwfk"] = 1
return finalize(multi, options)
def input_scf_si_low():
pseudos = abidata.pseudos("14si.pspnc")
cif_file = abidata.cif_file("si.cif")
structure = abilab.Structure.from_file(cif_file)
return ebands_input(structure, pseudos, kppa=100, ecut=6).split_datasets()[0]
def input_ebands_si_low():
pseudos = abidata.pseudos("14si.pspnc")
structure = get_si_structure()
return ebands_input(structure, pseudos, kppa=100, ecut=6, ndivsm=3, spin_mode="unpolarized",
accuracy="low").split_datasets()
