def main():
"""Main function to be called to run the test."""
# pylint: disable=too-many-statements
# If set to True, will ask AiiDA to run in serial mode (i.e., AiiDA will not
# invoke the mpirun command in the submission script)
run_in_serial_mode = False
codename = 'qe-pw@torquessh'
# If it takes > 5 min, I decide I failed (e.g., no daemon is running)
timeout_secs = 5 * 60
queue = None
expected_energy = -3700.91106342615
################################################################
UpfData = DataFactory('upf')
Dict = DataFactory('dict')
KpointsData = DataFactory('array.kpoints')
StructureData = DataFactory('structure')
Code = DataFactory('code')
code = Code.get_from_string(codename)
alat = 4. # angstrom
cell = [
[
alat,
0.,
0.,
],
[
0.,
alat,
0.,
],
[
0.,
0.,
alat,
],
]
# BaTiO3 cubic structure
structure = StructureData(cell=cell)
structure.append_atom(position=(0., 0., 0.), symbols=['Ba'])
structure.append_atom(position=(alat / 2., alat / 2., alat / 2.),
symbols=['Ti'])
structure.append_atom(position=(alat / 2., alat / 2., 0.), symbols=['O'])
structure.append_atom(position=(alat / 2., 0., alat / 2.), symbols=['O'])
structure.append_atom(position=(0., alat / 2., alat / 2.), symbols=['O'])
parameters = Dict(
dict={
'CONTROL': {
'calculation': 'scf',
'restart_mode': 'from_scratch',
'wf_collect': True,
'tstress': True,
'tprnfor': True,
},
'SYSTEM': {
'ecutwfc': 40.,
'ecutrho': 320.,
},
'ELECTRONS': {
'conv_thr': 1.e-10,
}
})
kpoints = KpointsData()
kpoints_mesh = 2
kpoints.set_kpoints_mesh([kpoints_mesh, kpoints_mesh, kpoints_mesh])
# to retrieve the bands
# (the object settings is optional)
settings_dict = {}
settings = Dict(dict=settings_dict)
calc = code.new_calc()
calc.label = 'Test QE pw.x'
calc.description = 'Test calculation with the Quantum ESPRESSO pw.x code'
calc.set_option('max_wallclock_seconds', 30 * 60) # 30 min
# Valid only for Slurm and PBS (using default values for the
# number_cpus_per_machine), change for SGE-like schedulers
calc.set_option('resources', {'num_machines': 1})
if run_in_serial_mode:
calc.set_option('withmpi', False)
if queue is not None:
calc.set_option('queue_name', queue)
calc.use_structure(structure)
calc.use_parameters(parameters)
raw_pseudos = [
('Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF', 'Ba', 'pbesol'),
('Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF', 'Ti', 'pbesol'),
('O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF', 'O', 'pbesol')
]
pseudos_to_use = {}
for fname, elem, _ in raw_pseudos:
absname = os.path.realpath(
os.path.join(os.path.dirname(__file__), 'data', fname))
pseudo, created = UpfData.get_or_create(absname, use_first=True)
if created:
print('Created the pseudo for {}'.format(elem))
else:
print('Using the pseudo for {} from DB: {}'.format(
elem, pseudo.pk))
pseudos_to_use[elem] = pseudo
for kind, pseudo in six.iteritems(pseudos_to_use):
calc.use_pseudo(pseudo, kind=kind)
calc.use_kpoints(kpoints)
if settings is not None:
calc.use_settings(settings)
calc.store_all()
print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(
calc.uuid, calc.dbnode.pk))
calc.submit()
print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(
calc.uuid, calc.dbnode.pk))
print('Wating for end of execution...')
start_time = time.time()
exited_with_timeout = True
while time.time() - start_time < timeout_secs:
time.sleep(15) # Wait a few seconds
# print some debug info, both for debugging reasons and to avoid
# that the test machine is shut down because there is no output
print('#' * 78)
print('####### TIME ELAPSED: {} s'.format(time.time() - start_time))
print('#' * 78)
print("Output of 'verdi calculation list':")
try:
print(
subprocess.check_output(
['verdi', 'calculation', 'list'],
stderr=subprocess.STDOUT,
))
except subprocess.CalledProcessError as exception:
print('Note: the command failed, message: {}'.format(
str(exception)))
if calc.is_terminated:
print('Calculation terminated its execution')
exited_with_timeout = False
break
if exited_with_timeout:
print('Timeout!! Calculation did not complete after {} seconds'.format(
timeout_secs))
sys.exit(2)
else:
if abs(calc.res.energy - expected_energy) < 1.e-3:
print('OK, energy has the expected value')
sys.exit(0)
else:
print('ERROR!')
print('Expected energy value: {}'.format(expected_energy))
print('Actual energy value: {}'.format(calc.res.energy))
sys.exit(3)
