def define(cls, spec):
"""Define the specification of the input generator.
The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
"""
super().define(spec)
spec.inputs['spin_type'].valid_type = ChoiceType((SpinType.NONE, SpinType.COLLINEAR))
spec.inputs['relax_type'].valid_type = ChoiceType((RelaxType.NONE, RelaxType.POSITIONS))
spec.inputs['electronic_type'].valid_type = ChoiceType((ElectronicType.METAL, ElectronicType.INSULATOR))
spec.inputs['engines']['relax']['code'].valid_type = CodeType('gaussian')
def define(cls, spec):
"""Define the specification of the input generator.
The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
"""
super().define(spec)
spec.inputs['spin_type'].valid_type = ChoiceType(
(SpinType.NONE, SpinType.COLLINEAR))
spec.inputs['relax_type'].valid_type = ChoiceType(
(RelaxType.NONE, RelaxType.POSITIONS))
spec.inputs['electronic_type'].valid_type = ChoiceType(
(ElectronicType.METAL, ElectronicType.INSULATOR))
spec.input('engines.inpgen.code',
valid_type=orm.Code,
serializer=orm.load_code)
spec.input('engines.inpgen.options', valid_type=dict, required=False)
spec.inputs['engines']['relax']['code'].valid_type = CodeType(
'fleur.fleur')
spec.inputs['engines']['inpgen']['code'].valid_type = CodeType(
'fleur.inpgen')
def define(cls, spec):
"""Define the specification of the input generator.
The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
"""
super().define(spec)
spec.inputs['spin_type'].valid_type = ChoiceType(tuple(SpinType))
spec.inputs['relax_type'].valid_type = ChoiceType([
t for t in RelaxType
if t not in (RelaxType.VOLUME, RelaxType.SHAPE, RelaxType.CELL)
])
spec.inputs['electronic_type'].valid_type = ChoiceType(
(ElectronicType.METAL, ElectronicType.INSULATOR))
spec.inputs['engines']['relax']['code'].valid_type = CodeType('abinit')