def check_failure(self):
"""
Throws an exit code if scf failed
"""
try:
scf_wc = self.ctx.scf_res
except AttributeError:
message = 'ERROR: Something went wrong I do not have new atom positions calculation'
self.control_end_wc(message)
return self.exit_codes.ERROR_NO_SCF_OUTPUT
if not scf_wc.is_finished_ok:
exit_statuses = FleurScfWorkChain.get_exit_statuses(
['ERROR_FLEUR_CALCULATION_FAILED'])
if scf_wc.exit_status == exit_statuses[0]:
fleur_calc = load_node(
scf_wc.outputs.output_scf_wc_para.get_dict()
['last_calc_uuid'])
if fleur_calc.exit_status == FleurCalc.get_exit_statuses(
['ERROR_VACUUM_SPILL_RELAX'])[0]:
self.control_end_wc(
'ERROR: Failed due to atom and vacuum overlap')
return self.exit_codes.ERROR_VACUUM_SPILL_RELAX
elif fleur_calc.exit_status == FleurCalc.get_exit_statuses(
['ERROR_MT_RADII_RELAX'])[0]:
self.control_end_wc('ERROR: Failed due to MT overlap')
return self.exit_codes.ERROR_MT_RADII_RELAX
return self.exit_codes.ERROR_SCF_FAILED
def return_results(self):
"""
return the results of the relaxed DFT+U calculations (scf workchains)
"""
distancelist = []
t_energylist = []
failed_configs = []
non_converged_configs = []
configs_list = []
outnodedict = {}
e_u = 'htr'
dis_u = 'me/bohr^3'
for index, config in enumerate(self.ctx.fixed_configurations):
if f'Relaxed_{index}' in self.ctx:
calc = self.ctx[f'Relaxed_{index}']
else:
message = (
'One SCF workflow was not run because the fixed calculation failed: {}'.format(f'Relaxed_{index}'))
self.ctx.warnings.append(message)
self.ctx.successful = False
failed_configs.append(index)
continue
if not calc.is_finished_ok:
message = ('One SCF workflow was not successful: {}'.format(f'Relaxed_{index}'))
self.ctx.warnings.append(message)
self.ctx.successful = False
#We dont skip simply non-converged calculations
#because we want to try to exctract the total_energy
if calc.exit_status not in FleurScfWorkChain.get_exit_statuses(['ERROR_DID_NOT_CONVERGE']):
failed_configs.append(index)
continue
non_converged_configs.append(index)
try:
outputnode_scf = calc.outputs.output_scf_wc_para
except KeyError:
message = ('One SCF workflow failed, no scf output node: {}.'
' I skip this one.'.format(f'Relaxed_{index}'))
self.ctx.errors.append(message)
self.ctx.successful = False
failed_configs.append(index)
continue
try:
fleurinp_scf = calc.outputs.fleurinp
except KeyError:
message = ('One SCF workflow failed, no fleurinp output node: {}.'
' I skip this one.'.format(f'Relaxed_{index}'))
self.ctx.errors.append(message)
self.ctx.successful = False
failed_configs.append(index)
continue
# we loose the connection of the failed scf here.
# link labels cannot contain '.'
link_label = f'configuration_{index}'
fleurinp_label = f'fleurinp_{index}'
outnodedict[link_label] = outputnode_scf
outnodedict[fleurinp_label] = fleurinp_scf
outpara = outputnode_scf.get_dict()
t_e = outpara.get('total_energy', float('nan'))
e_u = outpara.get('total_energy_units', 'htr')
dis = outpara.get('distance_charge', float('nan'))
dis_u = outpara.get('distance_charge_units', 'me/bohr^3')
t_energylist.append(t_e)
distancelist.append(dis)
configs_list.append(index)
out = {
'workflow_name': self.__class__.__name__,
'workflow_version': self._workflowversion,
'configurations': self.ctx.fixed_configurations,
'total_energy': t_energylist,
'total_energy_units': e_u,
'distance_charge': distancelist,
'distance_charge_units': dis_u,
'successful_configs': configs_list,
'non_converged_configs': non_converged_configs,
'failed_configs': failed_configs,
'info': self.ctx.info,
'warnings': self.ctx.warnings,
'errors': self.ctx.errors
}
if self.ctx.successful:
self.report('Done, Orbital occupation control calculation complete')
elif len(t_energylist) != 0:
self.report('Done, but something went wrong.... Probably some individual calculation failed or'
' a scf-cycle did not reach the desired distance.')
else:
self.report('Done, but something went wrong.... All Calculations failed. Probably something is'
' wrong in your setup')
outnode = Dict(dict=out)
outnodedict['results_node'] = outnode
# create links between all these nodes...
outputnode_dict = create_orbcontrol_result_node(**outnodedict)
outputnode = outputnode_dict.get('output_orbcontrol_wc_para')
outputnode.label = 'output_orbcontrol_wc_para'
outputnode.description = (
'Contains orbital occupation control results and information of an FleurOrbControlWorkChain run.')
returndict = {}
returndict['output_orbcontrol_wc_para'] = outputnode
outputscf = outputnode_dict.get('output_orbcontrol_wc_gs_scf', None)
if outputscf:
outputscf.label = 'output_orbcontrol_wc_gs_scf'
outputscf.description = ('SCF output from the run with the lowest total '
'energy extracted from FleurOrbControlWorkChain')
returndict['output_orbcontrol_wc_gs_scf'] = outputscf
outputfleurinp = outputnode_dict.get('output_orbcontrol_wc_gs_fleurinp', None)
if outputscf:
outputscf.label = 'output_orbcontrol_wc_gs_fleurinp'
outputscf.description = ('Fleurinp from the scf run with the lowest total '
'energy extracted from FleurOrbControlWorkChain')
returndict['output_orbcontrol_wc_gs_fleurinp'] = outputfleurinp
# create link to workchain node
for link_name, node in returndict.items():
self.out(link_name, node)
if len(t_energylist) == 0:
return self.exit_codes.ERROR_ALL_CONFIGS_FAILED
elif not self.ctx.successful:
return self.exit_codes.ERROR_SOME_CONFIGS_FAILED