}
})
#elements = list(s.get_symbols_set())
## For remote codes, it is not necessary to manually set the computer,
## since it is set automatically by new_calc
#computer = code.get_remote_computer()
#calc = code.new_calc(computer=computer)
calc = code.new_calc()
#calc = CalculationFactory('fleur.inpgen')
print calc, type(calc)
calc.label = "Test Fleur inpgen"
calc.description = "Test calculation of the Fleur input generator"
calc.set_max_wallclock_seconds(300) # 5 min
# Valid only for Slurm and PBS (using default values for the
# number_cpus_per_machine), change for SGE-like schedulers
calc.set_resources({"num_machines": 1})
calc.set_withmpi(False)
calc.use_code(code)
## Otherwise, to specify a given # of cpus per machine, uncomment the following:
# calc.set_resources({"num_machines": 1, "num_mpiprocs_per_machine": 8})
calc.set_resources({"tot_num_mpiprocs": 1})
#calc.set_custom_scheduler_commands("#SBATCH --account=ch3")
calc.set_custom_scheduler_commands("#BSUB -P jara0043 \n#BSUB -x")
if queue is not None:
calc.set_queue_name(queue)
'withmpi': False
} #,
#'label' : 'Test inpgen run'}#,
#'description' : 'Test inpgen run on W' }
inp = {
'structure': s,
'parameters': parameters,
'code': code,
'_options': attrs,
'_label': label,
'_description': description
}
#f = run(JobCalc, _options=attrs, **inp)
#fleurinp= f['fleurinpData']
'''
calc = code.new_calc()
#calc = CalculationFactory('fleur.inpgen')
print calc, type(calc)
calc.label = "Test Fleur inpgen"
calc.description = "Test calculation of the Fleur input generator"
calc.set_max_wallclock_seconds(300) # 5 min
# Valid only for Slurm and PBS (using default values for the
# number_cpus_per_machine), change for SGE-like schedulers
calc.set_resources({"num_machines": 1})
calc.set_withmpi(False)
calc.use_code(code)
## Otherwise, to specify a given # of cpus per machine, uncomment the following:
calc.set_resources({"num_machines": 1, "num_mpiprocs_per_machine": 8})
#calc.set_resources({"tot_num_mpiprocs" : 1})
