def run_wannier90(self):
try:
remote_folder = self.ctx.calc_pw2wannier90.outputs.remote_folder
except AttributeError:
self.report(
'the Pw2wannier90Calculation did not output a remote_folder node'
)
return self.exit_codes.ERROR_SUB_PROCESS_FAILED_WANNIER90
# we need metadata in exposed_inputs
inputs = AttributeDict(
self.exposed_inputs(Wannier90Calculation, namespace='wannier90'))
pp_inputs = self.ctx.calc_wannier90_pp.inputs
pp_keys = [
'code', 'parameters', 'kpoint_path', 'structure', 'kpoints',
'settings'
]
for key in pp_keys:
inputs[key] = pp_inputs[key]
inputs['remote_input_folder'] = remote_folder
settings = inputs.settings.get_dict()
settings['postproc_setup'] = False
inputs.settings = settings
inputs = prepare_process_inputs(Wannier90Calculation, inputs)
running = self.submit(Wannier90Calculation, **inputs)
self.report(
'wannier90 step - launching Wannier90Calculation<{}>'.format(
running.pk))
return ToContext(calc_wannier90=running)
def get_inputs_scf(self):
"""
Get the input for the scf workchain after the fixed density matrix calculations
to relax the density matrix
"""
input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf_with_ldau'))
if 'fleur' not in input_scf:
input_scf.fleur = self.inputs.fleur
if 'options' not in input_scf:
input_scf.options = self.inputs.options
if 'settings' not in input_scf:
settings = {}
else:
settings = input_scf.settings.get_dict()
if 'remove_from_remotecopy_list' not in settings:
settings['remove_from_remotecopy_list'] = []
settings['remove_from_remotecopy_list'].append('mixing_history*')
if 'wf_parameters' not in input_scf:
scf_wf_dict = {}
else:
scf_wf_dict = input_scf.wf_parameters.get_dict()
if 'inpxml_changes' not in scf_wf_dict:
scf_wf_dict['inpxml_changes'] = []
scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {
'change_dict': {
'l_linMix': False,
}
}))
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
input_scf.settings = Dict(dict=settings)
return input_scf
