def execute_forces(self):
futures = {}
process = WorkflowFactory('quantumespresso.pw.relax')
inputs = {
key: value
for key, value in self.inputs.force.items() if key in
process.get_description().get('spec').get('inputs').keys()
}
if not inputs.get('parameters').get_dict().get('CONTROL', {}).get(
'tprnfor', False):
parameters = inputs.get('parameters').get_dict()
parameters.setdefault('CONTROL', {})
parameters['CONTROL']['tprnfor'] = True
inputs['parameters'] = ParameterData(dict=parameters)
uuids = list(self.ctx.structures.keys())
for uuid in uuids:
if uuid in self.ctx.energy and uuid in self.ctx.forces:
continue
inputs_ = copy(inputs)
inputs_['structure'] = self.ctx.structures.get(uuid)
futures[uuid] = self.submit(process,
max_iterations=Int(1),
max_meta_convergence_iterations=Int(1),
**inputs_)
return ToContext(**futures)
def execute_replicate(self):
futures = {}
process = WorkflowFactory('zrl.utils.replicate')
inputs = {
key: value
for key, value in self.inputs.structure.replicate.items() if key in
process.get_description().get('spec').get('inputs').keys()
}
inputs.setdefault('verbose', self.inputs.verbose)
for uuid, structure in chain(self.ctx.structures.items(),
self.ctx.partial_structures.items()):
if uuid not in self.ctx.energy or uuid not in self.ctx.forces:
futures[uuid] = self.submit(process,
structure=structure,
**inputs)
return ToContext(**futures)
def execute_partial(self):
futures = {}
process = WorkflowFactory('zrl.utils.partial_occ')
inputs = {
key: value
for key, value in self.inputs.structure.partial.items() if key in
process.get_description().get('spec').get('inputs').keys()
}
inputs.setdefault('verbose', self.inputs.verbose)
uuids = list(self.ctx.partial_structures.keys())
for uuid in uuids:
if uuid in self.ctx.energy and uuid in self.ctx.forces:
continue
inputs_ = copy(inputs)
inputs_['structure'] = self.ctx.partial_structures.get(uuid)
inputs_.setdefault('seed', Int(self.ctx.rs.randint(2**16 - 1)))
futures[uuid] = self.submit(process, **inputs_)
return ToContext(**futures)