'commandline_options': ['-wtime', '30'],
'blaha': ['bla']
})
wf_para = Dict(
dict={
'fleur_runmax': 4,
'density_criterion': 0.000001, #})
'queue_name': 'th123_node',
'resources': {
'num_machines': 1,
'num_mpiprocs_per_machine': 12
},
'walltime_sec': 10 * 60
})
res = FleurScfWorkChain.run(
wf_parameters=wf_para,
structure=s,
#calc_parameters=parameters,
inpgen=code,
fleur=code2) #, settings=settings)#
'''
code = Code.get_from_string('inpgen_mac_25_10_2016')
code2 = Code.get_from_string('fleur_mac_v0_27')
computer = Computer.get('local_mac')
wf_para = ParameterData(dict={'fleur_runmax' : 4, 'density_criterion' : 0.0000001})#, 'queue' : 'th1'})
res = run(fleur_convergence, wf_parameters=wf_para, structure=load_node(24422),
calc_parameters=load_node(24507), inpgen = code, fleur=code2)
'''
ParameterData = DataFactory('parameter')
KpointsData = DataFactory('array.kpoints')
#FleurinpData = DataFactory('fleurinp.fleurinp')
FleurinpData = DataFactory('fleur.fleurinp')
###############################
# Set your values here
codename = 'inpgen_iff@local_iff' #'inpgen_mac_30_11_2016@local_mac'
codename2 = 'fleur_iff@local_iff' #'fleur_mac_v0_27@local_mac'
###############################
code = Code.get_from_string(codename)
code2 = Code.get_from_string(codename2)
wf_para = Dict(
dict={
'relax_runmax': 4,
'density_criterion': 0.0000002,
'energy_criterion': 0.0005,
'converge_energy': True,
'converge_density': True
})
fleurinp = load_node(1339)
remote = load_node(1353)
wf_para = load_node(1333)
res = FleurScfWorkChain.run(wf_parameters=wf_para,
fleurinp=fleurinp,
remote_data=remote,
fleur=code2)