# -*- coding: utf-8 -*-
"""BindingSite workchain."""
from aiida.plugins import DataFactory, WorkflowFactory
from aiida.engine import WorkChain, ToContext
from aiida_lsmo.utils import get_structure_from_cif
# import sub-workchains
SimAnnealingWorkChain = WorkflowFactory('lsmo.sim_annealing') # pylint: disable=invalid-name
Cp2kBindingEnergyWorkChain = WorkflowFactory('lsmo.cp2k_binding_energy') # pylint: disable=invalid-name
# import aiida data
StructureData = DataFactory('structure') # pylint: disable=invalid-name
CifData = DataFactory('cif') # pylint: disable=invalid-name
[docs]class BindingSiteWorkChain(WorkChain):
"""A workchain that combines SimAnnealing & Cp2kBindingEnergy"""
[docs] @classmethod
def define(cls, spec):
"""Define workflow specification."""
super().define(spec)
spec.expose_inputs(SimAnnealingWorkChain)
spec.expose_inputs(Cp2kBindingEnergyWorkChain, exclude=['structure', 'molecule'])
spec.outline(cls.run_sim_annealing, cls.run_cp2k_binding_energy, cls.return_results)
spec.expose_outputs(SimAnnealingWorkChain, namespace='ff')
spec.expose_outputs(Cp2kBindingEnergyWorkChain, namespace='dft')
[docs] def run_sim_annealing(self):
"""Run SimAnnealing"""
sa_inputs = self.exposed_inputs(SimAnnealingWorkChain)
sa_inputs['metadata']['call_link_label'] = 'call_sim_annealing'
running = self.submit(SimAnnealingWorkChain, **sa_inputs)
return ToContext(sa_wc=running)
[docs] def run_cp2k_binding_energy(self):
"""Pass the ouptput molecule's geometry to Cp2kBindingEnergy."""
be_inputs = self.exposed_inputs(Cp2kBindingEnergyWorkChain)
be_inputs['structure'] = get_structure_from_cif(self.exposed_inputs(SimAnnealingWorkChain)['structure'])
be_inputs['molecule'] = get_structure_from_cif(self.ctx.sa_wc.outputs['loaded_molecule'])
be_inputs['metadata']['call_link_label'] = 'call_cp2k_binding_energy'
running = self.submit(Cp2kBindingEnergyWorkChain, **be_inputs)
return ToContext(be_wc=running)
[docs] def return_results(self):
"""Return exposed outputs and info."""
self.out_many(self.exposed_outputs(self.ctx.sa_wc, SimAnnealingWorkChain, namespace='ff'))
self.out_many(self.exposed_outputs(self.ctx.be_wc, Cp2kBindingEnergyWorkChain, namespace='dft'))
self.report("Completed! See 'ff' and 'dft' namespaces for results.")