def __init__(self, show_text_output=False, write_gpw_file=None,
**kwargs):
self.show_text_output = show_text_output
# this is used as write(mode=write_gpw_file)
# so it should be called rather write_gpw_mode?
if write_gpw_file is not None:
assert isinstance(write_gpw_file, str)
self.write_gpw_file = write_gpw_file
CalculatorFactory.__init__(self, None, 'GPAW', **kwargs)
def add_options(self, parser):
CalculatorFactory.add_options(self, parser)
calc = optparse.OptionGroup(parser, 'GPAW')
calc.add_option('--parameter-file', metavar='FILE',
help='Read GPAW parameters from file.')
calc.add_option('-S', '--show-text-output', action='store_true',
help='Send text output from calculation to ' +
'standard out.')
calc.add_option('-W', '--write-gpw-file', metavar='MODE',
help='Write gpw file.')
parser.add_option_group(calc)
def parse(self, opts, args):
if opts.parameters:
# Import stuff that eval() may need to know:
from gpaw.wavefunctions.pw import PW
from gpaw.occupations import FermiDirac, MethfesselPaxton
from gpaw.mixer import Mixer, MixerSum
from gpaw.poisson import PoissonSolver
from gpaw.eigensolvers import RMM_DIIS
self.kwargs.update(str2dict(opts.parameters, locals()))
opts.parameters = None
CalculatorFactory.parse(self, opts, args)
self.show_text_output = opts.show_text_output
self.write_gpw_file = opts.write_gpw_file
if opts.parameter_file:
self.kwargs.update(eval(open(opts.parameter_file).read()))
def __call__(self, name, atoms):
calculator = CalculatorFactory.__call__(self, name, atoms)
# needed for cell optimization
# http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varrlx.html#optcell
# http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varrlx.html#ecutsm
if 0:
calculator.set({'ecutsm': 0.05}) # default 0.0
# http://forum.abinit.org/viewtopic.php?f=8&t=1335
if 0:
calculator.set({'nsym': 1}) # default 0
return calculator
def __call__(self, name, atoms):
calculator = CalculatorFactory.__call__(self, name, atoms)
# needed for cell optimization
# http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varrlx.html#optcell
# http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varrlx.html#ecutsm
if 0:
calculator.set({"ecutsm": 0.05}) # default 0.0
# http://forum.abinit.org/viewtopic.php?f=8&t=1335
if 0:
calculator.set({"nsym": 1}) # default 0
return calculator
def __init__(self, Class, name, label='label',
kpts=None, kptdensity=3.0,
**kwargs):
CalculatorFactory.__init__(self, Class, name, label,
kpts, kptdensity, **kwargs)
def __init__(self, Class, name, label="label", kpts=None, kptdensity=3.0, **kwargs):
CalculatorFactory.__init__(self, Class, name, label, kpts, kptdensity, **kwargs)
