def __init__(self, name, incar, poscar, potcar, kpoints,
qadapter=None, **kwargs ):
"""
default INCAR from config_dict
"""
self.name = name
self.incar = Incar.from_dict(incar.as_dict())
self.poscar = Poscar.from_dict(poscar.as_dict())
self.potcar = Potcar.from_dict(potcar.as_dict())
self.kpoints = Kpoints.from_dict(kpoints.as_dict())
self.extra = kwargs
if qadapter is not None:
self.qadapter = qadapter.from_dict(qadapter.to_dict())
else:
self.qadapter = None
config_dict = {}
config_dict['INCAR'] = self.incar.as_dict()
config_dict['POSCAR'] = self.poscar.as_dict()
#caution the key and the value are not always the same
config_dict['POTCAR'] = self.potcar.as_dict()
#dict(zip(self.potcar.as_dict()['symbols'],
#self.potcar.as_dict()['symbols']))
config_dict['KPOINTS'] = self.kpoints.as_dict()
#self.user_incar_settings = self.incar.as_dict()
DictVaspInputSet.__init__(self, name, config_dict,
ediff_per_atom=False, **kwargs)
def __init__(self, name, incar, poscar, potcar, kpoints,
qadapter=None, script_name='submit_script',
vis_logger=None, **kwargs):
"""
default INCAR from config_dict
"""
self.name = name
self.incar = Incar.from_dict(incar.as_dict())
self.poscar = Poscar.from_dict(poscar.as_dict())
self.potcar = Potcar.from_dict(potcar.as_dict())
self.kpoints = Kpoints.from_dict(kpoints.as_dict())
self.extra = kwargs
if qadapter is not None:
self.qadapter = qadapter.from_dict(qadapter.to_dict())
else:
self.qadapter = None
self.script_name = script_name
config_dict = {}
config_dict['INCAR'] = self.incar.as_dict()
config_dict['POSCAR'] = self.poscar.as_dict()
# caution the key and the value are not always the same
config_dict['POTCAR'] = self.potcar.as_dict()
# dict(zip(self.potcar.as_dict()['symbols'],
# self.potcar.as_dict()['symbols']))
config_dict['KPOINTS'] = self.kpoints.as_dict()
# self.user_incar_settings = self.incar.as_dict()
DictVaspInputSet.__init__(self, name, config_dict,
ediff_per_atom=False, **kwargs)
if vis_logger:
self.logger = vis_logger
else:
self.logger = logger
def __init__(self, structure, spec, functional='PBE', sym_prec=0.01, **kwargs):
"""
Supports the same kwargs as :class:`JSONVaspInputSet`.
"""
with open(GWVaspInputSet) as f:
DictVaspInputSet.__init__(
self, "MP Static Self consistent run for GW", json.load(f), **kwargs)
self.structure = structure
self.tests = self.__class__.get_defaults_tests()
self.convs = self.__class__.get_defaults_convs()
self.functional = functional
self.set_dens(spec)
self.sym_prec = sym_prec
def get_vasp_input_set(self, date_string=None):
"""
Returns the VaspInputSet used by the Materials Project at a
particular date.
Args:
date_string (str): A date string in the format of "YYYY-MM-DD".
Defaults to None, which means the VaspInputSet today.
Returns:
DictVaspInputSet
"""
url = "{}/parameters/vasp".format(self.preamble)
payload = {"date": date_string} if date_string else {}
try:
response = self.session.get(url, data=payload)
if response.status_code in [200, 400]:
data = json.loads(response.text, cls=MPDecoder)
if data["valid_response"]:
if data.get("warning"):
warnings.warn(data["warning"])
return DictVaspInputSet("MPVaspInputSet", data["response"])
else:
raise MPRestError(data["error"])
raise MPRestError(
"REST query returned with error status code {}".format(
response.status_code))
except Exception as ex:
raise MPRestError(str(ex))
def __init__(self, structure, spec, functional='PBE', sym_prec=0.01, **kwargs):
"""
Supports the same kwargs as :class:`JSONVaspInputSet`.
"""
with open(GWVaspInputSet) as f:
DictVaspInputSet.__init__(
self, "MP Static exact diagonalization", json.load(f), **kwargs)
self.structure = structure
self.tests = self.__class__.get_defaults_tests()
self.convs = self.__class__.get_defaults_convs()
self.functional = functional
self.sym_prec = sym_prec
self.set_dens(spec)
npar = self.get_npar(self.structure)
#single step exact diagonalization, output WAVEDER
self.incar_settings.update({"ALGO": "Exact", "NELM": 1, "LOPTICS": "TRUE"})
# for large systems exact diagonalization consumes too much memory
self.set_gw_bands(15)
self.incar_settings.update({"NPAR": npar})
def __init__(self, structure, spec, functional='PBE', sym_prec=0.01, **kwargs):
"""
Supports the same kwargs as :class:`JSONVaspInputSet`.
"""
with open(GWVaspInputSet) as f:
DictVaspInputSet.__init__(
self, "MP Static G0W0", json.load(f), **kwargs)
self.structure = structure
self.tests = self.__class__.get_defaults_tests()
self.convs = self.__class__.get_defaults_convs()
self.functional = functional
self.sym_prec = sym_prec
npar = self.get_npar(structure)
# G0W0 calculation with reduced cutoff for the response function
self.incar_settings.update({"ALGO": "GW0", "ENCUTGW": 250, "LWAVE": "FALSE", "NELM": 1})
self.set_dens(spec)
self.nomega_max = 2 * self.get_kpoints(structure).kpts[0][0]**3
nomega = npar * int(self.nomega_max / npar)
self.set_gw_bands(15)
self.incar_settings.update({"NPAR": npar})
self.incar_settings.update({"NOMEGA": nomega})
self.tests = self.__class__.get_defaults_tests()