def get_inputs_scf(self):
"""
Initializes inputs for further iterations.
"""
input_scf = AttributeDict(
self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
if 'structure' in input_scf:
del input_scf.structure
del input_scf.inpgen
del input_scf.calc_parameters
if 'wf_parameters' not in input_scf:
scf_wf_dict = {}
else:
scf_wf_dict = input_scf.wf_parameters.get_dict()
if 'inpxml_changes' in scf_wf_dict:
old_changes = scf_wf_dict['inpxml_changes']
new_changes = []
for change in old_changes:
if 'shift_value' not in change[0]:
new_changes.append(change)
scf_wf_dict['inpxml_changes'] = new_changes
scf_wf_dict['mode'] = 'force'
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
scf_wc = self.ctx.scf_res
last_calc = load_node(
scf_wc.outputs.output_scf_wc_para.get_dict()['last_calc_uuid'])
input_scf.remote_data = last_calc.outputs.remote_folder
if self.ctx.new_fleurinp:
input_scf.fleurinp = self.ctx.new_fleurinp
return input_scf
def get_inputs_scf(self):
"""
Initialize inputs for scf workflow:
wf_param, options, calculation parameters, codes, structure
"""
input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
input_scf.fleurinp = self.ctx.fleurinp_banddos
return input_scf
