def get_pw_common_inputs(self):
"""Return the dictionary of inputs to be used as the basis for each `PwBaseWorkChain`."""
protocol, protocol_modifiers = self._get_protocol()
checked_pseudos = protocol.check_pseudos(
modifier_name=protocol_modifiers.get('pseudo', None),
pseudo_data=protocol_modifiers.get('pseudo_data', None))
known_pseudos = checked_pseudos['found']
inputs = AttributeDict({
'pw': {
'code':
self.inputs.code.pw,
'pseudos':
get_pseudos_from_dict(self.ctx.current_structure,
known_pseudos),
'parameters':
self.ctx.scf_parameters,
'metadata': {},
}
})
if 'options' in self.inputs:
inputs.pw.metadata.options = self.inputs.options.get_dict()
else:
inputs.pw.metadata.options = self.get_default_options(
with_mpi=True)
return inputs
def get_common_inputs():
"""Return the dictionary of inputs to be used as the basis for each `PwBaseWorkChain`."""
protocol, protocol_modifiers = self._get_protocol()
checked_pseudos = protocol.check_pseudos(
modifier_name=protocol_modifiers.get('pseudo', None),
pseudo_data=protocol_modifiers.get('pseudo_data', None))
known_pseudos = checked_pseudos['found']
inputs = AttributeDict({
'pw': {
'code': self.inputs.code,
'parameters': self.ctx.parameters,
'metadata': {},
}
})
if 'pseudo_family' in self.inputs:
inputs.pw['pseudos'] = get_pseudos_from_structure(
self.inputs.structure, self.inputs.pseudo_family.value)
else:
inputs.pw['pseudos'] = get_pseudos_from_dict(
self.inputs.structure, known_pseudos)
if 'set_2d_mesh' in self.inputs:
inputs['set_2d_mesh'] = self.inputs.set_2d_mesh
if 'options' in self.inputs:
inputs.pw.metadata.options = self.inputs.options.get_dict()
else:
inputs.pw.metadata.options = get_default_options(with_mpi=True)
return inputs