def setUp(self):
self.calc_cls = CalculationFactory('vasp.base.BasicCalculation')
Common.import_paw()
Paw = DataFactory('vasp.paw')
self.code = Code()
self.code.set_computer(self.computer)
self.code.set_remote_computer_exec((self.computer, '/bin/foo'))
self.paw_in = Paw.load_paw(element='In')[0]
self.paw_as = Paw.load_paw(element='As')[0]
self.tmp, self.tmpf = tempfile.mkstemp()
def inner(calculation_string, parameters=None): # pylint: disable=missing-docstring
from aiida.orm import DataFactory
parameters = parameters if parameters else {}
process, inputs = get_process_inputs(calculation_string=calculation_string, code_string='vasp')
structure = DataFactory('structure')()
structure.set_ase(read_vasp(sample('GaAs/POSCAR')))
inputs.structure = structure
paw_cls = DataFactory('vasp.paw')
ga_paw = paw_cls.load_paw(family='pbe', symbol='Ga')[0]
as_paw = paw_cls.load_paw(family='pbe', symbol='As')[0]
inputs.paw = {'Ga': ga_paw, 'As': as_paw}
kpoints = DataFactory('array.kpoints')()
kpoints.set_kpoints_mesh([8, 8, 8])
inputs.kpoints = kpoints
parameters_input = DataFactory('parameter')(
dict=ChainMap(parameters, dict(
nbands=24,
gga='PE',
gga_compat=False,
ismear=0,
lorbit=11,
lsorbit=True,
sigma=0.05,
)))
inputs.parameters = parameters_input
inputs._options.resources = {'num_machines': 1, 'num_mpiprocs_per_machine': 12}
inputs._options.withmpi = True
inputs._options.queue_name = 'dphys_compute'
inputs._options.max_wallclock_seconds = 600
return process, inputs
'gga_compat': False,
'encut': 280,
'ediff': 1e-5,
'ismear': 0,
'lorbit': 11,
'magmom': 3 * nions * [0.],
'lsorbit': True,
'nbands': nbands,
'sigma': 0.05,
'system': os.path.basename(cifname),
'npar': 8,
}))
tvc.use_structure(structure)
for kind in structure.get_kind_names():
tvc.use_paw(Paw.load_paw(family='LDA', symbol=kind)[0], kind=kind)
tvc.use_kpoints(kp)
tvc.set_computer(Computer.get('monch'))
tvc.set_queue_name('dphys_compute')
tvc.set_resources({'num_machines': nbands / 8, 'num_mpiprocs_per_machine': 8})
tvc.set_max_memory_kb(16000000)
tvc.set_parser_name('vasp.vasp5')
tag = sys.argv[2]
q = QueryTool()
q.set_class(Tvc)
q.add_extra_filter('tag', '=', tag)
ql = map(lambda c: c.get_extra('test-nr'), q.run_query())
