How to use the gpaw.factory.GPAWFactory function in gpaw

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github rosswhitfield / ase / ase / tasks / calcfactory.py View on Github external
if name == 'asap':
        from asap3 import EMT
        return CalculatorFactory(EMT, 'Asap', None, 'no k-points', **kwargs)

    if name == 'elk':
        from ase.calculators.elk import ELK
        return CalculatorFactory(ELK, 'ELK', 'label', **kwargs)

    if name == 'fleur':
        from ase.calculators.fleur import FLEUR
        return CalculatorFactory(FLEUR, 'FLEUR', 'workdir', **kwargs)

    if name == 'gpaw':
        from gpaw.factory import GPAWFactory
        return GPAWFactory(**kwargs)

    if name == 'hotbit':
        from hotbit import Calculator
        return CalculatorFactory(Calculator, 'Hotbit', 'txt', 'no k-points',
                                 **kwargs)

    if name == 'jacapo':
        from ase.calculators.jacapo import Jacapo
        return CalculatorFactory(Jacapo, 'Jacapo', 'nc', **kwargs)

    if name == 'vasp':
        from ase.calculators.vasp import Vasp
        return CalculatorFactory(Vasp, 'Vasp', None, **kwargs)

    classname = classnames.get(name, name.title())
    module = __import__('ase.calculators.' + name, {}, None, [classname])