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