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 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_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()