def launch(code, calculation, kpoints, max_num_machines, max_wallclock_seconds,
daemon):
"""
Run a HpCalculation for a previously completed PwCalculation
"""
from aiida.orm import load_node
from aiida.orm.data.parameter import ParameterData
from aiida.orm.data.upf import get_pseudos_from_structure
from aiida.orm.utils import CalculationFactory
from aiida.work.launch import run_get_pid, submit
from aiida_quantumespresso.utils.resources import get_default_options
from aiida_quantumespresso_hp.utils.validation import validate_parent_calculation
HpCalculation = CalculationFactory('quantumespresso.hp')
try:
validate_parent_calculation(calculation)
except ValueError as exception:
raise click.BadParameter(
'invalid parent calculation: {}'.format(exception))
parameters = {'INPUTHP': {}}
inputs = {
'code': code,
'qpoints': kpoints,
'parameters': ParameterData(dict=parameters),
'parent_folder': calculation.out.remote_folder,
'options': get_default_options(max_num_machines,
max_wallclock_seconds),
}
click.echo('Running a hp.x calculation ... ')
process = HpCalculation.process()
if daemon:
calculation = submit(process, **inputs)
pk = calculation.pk
click.echo('Submitted {}<{}> to the daemon'.format(
HpCalculation.__name__, calculation.pk))
else:
results, pk = run_get_pid(process, **inputs)
calculation = load_node(pk)
click.echo('HpCalculation<{}> terminated with state: {}'.format(
pk, calculation.get_state()))
click.echo('\n{link:25s} {node}'.format(link='Output link',
node='Node pk and type'))
click.echo('{s}'.format(s='-' * 60))
for link, node in sorted(calculation.get_outputs(also_labels=True)):
click.echo('{:25s} <{}> {}'.format(link, node.pk,
node.__class__.__name__))
def launch(code, structure, pseudo_family, kpoints, max_num_machines,
max_wallclock_seconds, daemon, mode):
"""
Run a PwCalculation for a given input structure
"""
from aiida.orm import load_node
from aiida.orm.data.parameter import ParameterData
from aiida.orm.data.upf import get_pseudos_from_structure
from aiida.orm.utils import CalculationFactory
from aiida.work.run import run, submit
from aiida_quantumespresso.utils.resources import get_default_options
PwCalculation = CalculationFactory('quantumespresso.pw')
parameters = {
'CONTROL': {
'calculation': mode,
},
'SYSTEM': {
'ecutwfc': 30.,
'ecutrho': 240.,
},
}
inputs = {
'code': code,
'structure': structure,
'pseudo': get_pseudos_from_structure(structure, pseudo_family),
'kpoints': kpoints,
'parameters': ParameterData(dict=parameters),
'settings': ParameterData(dict={}),
'_options': get_default_options(max_num_machines,
max_wallclock_seconds),
}
process = PwCalculation.process()
if daemon:
calculation = submit(process, **inputs)
click.echo('Submitted {}<{}> to the daemon'.format(
PwCalculation.__name__, calculation.pid))
else:
click.echo('Running a PwCalculation in the {} mode... '.format(mode))
results, pk = run(process, _return_pid=True, **inputs)
calculation = load_node(pk)
click.echo('PwCalculation<{}> terminated with state: {}'.format(
pk, calculation.get_state()))
click.echo('\n{link:25s} {node}'.format(link='Output link',
node='Node pk and type'))
click.echo('{s}'.format(s='-' * 60))
for link, node in sorted(calculation.get_outputs(also_labels=True)):
click.echo('{:25s} <{}> {}'.format(link, node.pk,
node.__class__.__name__))
def generate_scf_input_params(structure, codename, pseudo_family):
# The inputs
pw_calculation_class = CalculationFactory("quantumespresso.pw")
inputs = pw_calculation_class.process().get_builder()
# The structure
inputs.structure = structure
inputs.code = orm.Code.get_from_string(codename.value)
inputs.options.resources = {"num_machines": 1}
inputs.options.max_wallclock_seconds = 30 * 60
# Kpoints
KpointsData = orm.DataFactory("array.kpoints")
kpoints = KpointsData()
kpoints_mesh = 2
kpoints.set_kpoints_mesh([kpoints_mesh, kpoints_mesh, kpoints_mesh])
inputs.kpoints = kpoints
# Calculation parameters
parameters_dict = {
"CONTROL": {
"calculation": "scf",
"tstress": True,
"tprnfor": True,
},
"SYSTEM": {
"ecutwfc": 30.,
"ecutrho": 200.,
},
"ELECTRONS": {
"conv_thr": 1.e-6,
}
}
orm.data.ParameterData = orm.DataFactory("parameter")
inputs.parameters = orm.data.ParameterData(dict=parameters_dict)
# Pseudopotentials
inputs.pseudo = get_pseudos(structure, str(pseudo_family))
return inputs