def test_vasp_hybrid_bands(
configure_with_daemon, # pylint: disable=unused-argument
assert_finished,
wait_for,
get_insb_input # pylint: disable=redefined-outer-name
):
"""
Runs the VASP + hybrids reference bands workflow with InSb, on a very coarse grid.
"""
from aiida.orm import Bool
from aiida.plugins import DataFactory, load_node
from aiida.engine import submit
from aiida_tbextraction.fp_run.reference_bands import VaspReferenceBands
KpointsData = orm.KpointsData
kpoints_mesh = KpointsData()
kpoints_mesh.set_kpoints_mesh([2, 2, 2])
kpoints = KpointsData()
kpoints.set_kpoints_path([('G', (0, 0, 0), 'M', (0.5, 0.5, 0.5))])
pk = submit(VaspReferenceBands,
merge_kpoints=Bool(True),
kpoints=kpoints,
kpoints_mesh=kpoints_mesh,
**get_insb_input).pk
wait_for(pk)
assert_finished(pk)
result = load_node(pk).get_outputs_dict()
assert 'bands' in result
assert (result['bands'].get_bands().shape == (len(kpoints.get_kpoints()),
36))
def create_unit_cell_expansions(self):
print('start Gruneisen (pk={})'.format(self.pid))
print('start create cell expansions')
# For testing
testing = False
if testing:
self.ctx._content['plus'] = load_node(13603)
self.ctx._content['origin'] = load_node(13600)
self.ctx._content['minus'] = load_node(13606)
return
calcs = {}
for expansions in {
'plus':
float(self.inputs.pressure) +
float(self.inputs.stress_displacement),
'origin':
float(self.inputs.pressure),
'minus':
float(self.inputs.pressure) -
float(self.inputs.stress_displacement)
}.items():
future = submit(PhononPhonopy,
structure=self.inputs.structure,
ph_settings=self.inputs.ph_settings,
es_settings=self.inputs.es_settings,
pressure=Float(expansions[1]),
optimize=Bool(True),
use_nac=self.inputs.use_nac)
calcs[expansions[0]] = future
print('phonon workchain: {} {}'.format(expansions[0], future.pid))
return ToContext(**calcs)
def optimize(self):
print('start optimize')
future = submit(
OptimizeStructure,
structure=self.inputs.structure,
es_settings=self.inputs.es_settings,
pressure=self.inputs.pressure,
)
if __testing__:
self.ctx._content['optimize'] = load_node(9357)
return
print('optimize workchain: {}'.format(future.pid))
return ToContext(optimized=future)
def get_recover_calc(wc, label):
if type(wc) is Bool:
return None
try:
pk_list = wc.out.calcs_pk
except:
pk_list = []
out_list = [load_node(pk) for pk in pk_list]
for calc in wc.get_outputs() + out_list:
if calc.label == label:
if calc.get_state() == 'FINISHED':
return calc
return None
def harmonic_calculation(self):
print('start thermal conductivity (pk={})'.format(self.pid))
if __testing__:
self.ctx._content['harmonic'] = load_node(83559)
return
self.report('Harmonic calculation')
future = submit(PhononPhonopy,
structure=self.inputs.structure,
ph_settings=self.inputs.ph_settings,
es_settings=self.inputs.es_settings,
pressure=self.inputs.pressure,
optimize=self.inputs.optimize,
use_nac=self.inputs.use_nac)
return ToContext(harmonic=future)
def create_grid_points(self):
print('start phono3py distributed (pk={})'.format(self.pid))
if 'nac' in self.inputs:
nac_data = self.ctx.inputs.nac
else:
nac_data = None
if __testing__:
self.ctx._content['gp_0'] = load_node(85570)
self.ctx._content['gp_1'] = load_node(85572)
self.ctx._content['gp_2'] = load_node(85574)
self.ctx._content['gp_3'] = load_node(85576)
self.ctx._content['gp_4'] = load_node(85578)
self.ctx._content['gp_5'] = load_node(85580)
self.ctx.labels = [0, 1, 2, 3, 4, 5]
return
grid_points = get_grid_points(self.inputs.structure,
self.inputs.parameters)
def chunks(l, m):
n = len(l) / m
for i in range(0, len(l), n):
yield l[i:i + n]
calcs = {}
self.ctx.labels = []
for label, gp_range in enumerate(
chunks(grid_points, int(self.inputs.gp_chunks))):
JobCalculation, calculation_input = generate_phono3py_params(
structure=self.inputs.structure,
parameters=self.inputs.parameters,
force_sets=self.inputs.force_sets,
nac_data=nac_data,
grid_point=gp_range)
future = submit(JobCalculation, **calculation_input)
print('gp_{} pk = {}'.format(label, future.pid))
calcs['gp_{}'.format(label)] = future
self.ctx.labels.append(label)
return ToContext(**calcs)
computer = Computer.objects.get(computer_name)
JobCalc = FleurinputgenCalculation.process()
attrs = {
'max_wallclock_seconds': 180,
'resources': {
'num_machines': 1
},
'withmpi': False,
#'computer': computer
}
inp = {'structure': s, 'parameters': parameters, 'code': code}
f = run(JobCalc, _options=attrs, **inp)
fleurinp = f['fleurinpData']
fleurinpd = load_node(fleurinp.pk)
# now run a Fleur calculation ontop of an inputgen calculation
code = Code.get_from_string(codename2)
JobCalc = FleurCalculation.process()
attrs = {'max_wallclock_seconds': 180, 'resources': {'num_machines': 1}}
inp1 = {'code': code, 'fleurinpdata': fleurinpd} #'parent' : parent_calc,
f1 = run(JobCalc, _options=attrs, **inp1)
'''
# You can also run Fleur from a Fleur calculation and apply some changes to the input file.
#parent_id = JobCalc.pk
#parentcalc = FleurCalculation.get_subclass_from_pk(parent_id)
fleurinp = f1['fleurinpData']
fleurinpd = load_node(fleurinp.pk).copy()
fleurinpd.set_changes({'dos' : T})
def create_displacement_calculations(self):
from aiida_phonopy.workflows.phonopy import get_primitive
print('create displacements')
self.report('create displacements')
if 'optimized' in self.ctx:
self.ctx.final_structure = self.ctx.optimized.out.optimized_structure
self.out('optimized_data',
self.ctx.optimized.out.optimized_structure_data)
else:
self.ctx.final_structure = self.inputs.structure
self.ctx.primitive_structure = get_primitive(
self.ctx.final_structure,
self.inputs.ph_settings)['primitive_structure']
supercells = create_supercells_with_displacements_using_phono3py(
self.ctx.final_structure, self.inputs.ph_settings,
self.inputs.cutoff)
self.ctx.data_sets = supercells.pop('data_sets')
self.ctx.number_of_displacements = len(supercells)
if __testing__:
f = open('labels', 'r')
lines = f.readlines()
f.close()
from aiida.orm import load_node
nodes = [int(line.split()[3]) for line in lines]
print(nodes)
labels = [line.split()[0] for line in lines]
print(labels)
for pk, label in zip(nodes, labels):
future = load_node(pk)
self.ctx._content[label] = future
print('{} pk = {}'.format(label, pk))
return
calcs = {}
for label, supercell in supercells.iteritems():
JobCalculation, calculation_input = generate_inputs(
supercell,
# self.inputs.machine,
self.inputs.es_settings,
# pressure=self.input.pressure,
type='forces')
calculation_input._label = label
future = submit(JobCalculation, **calculation_input)
print('{} pk = {}'.format(label, future.pid))
# self.report('{} pk = {}'.format(label, future.pid))
calcs[label] = future
# Born charges (for primitive cell)
if bool(self.inputs.use_nac):
self.report('calculate born charges')
JobCalculation, calculation_input = generate_inputs(
self.ctx.primitive_structure,
# self.inputs.machine,
self.inputs.es_settings,
# pressure=self.input.pressure,
type='born_charges')
future = submit(JobCalculation, **calculation_input)
print('single_point: {}'.format(future.pid))
calcs['single_point'] = future
return ToContext(**calcs)
'num_machines': 1,
'parallel_env': 'mpi*',
'tot_num_mpiprocs': 16
},
'max_wallclock_seconds': 3600 * 10,
}
machine = Dict(dict=machine_dict)
# PHONOPY settings
ph_settings = Dict(
dict={
'supercell': [[2, 0, 0], [0, 2, 0], [0, 0, 2]],
'primitive': [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]],
'distance': 0.01,
'mesh': [20, 20, 20],
'symmetry_tolerance': 1e-5,
'code': 'phono3py@stern_in',
'machine': machine_dict
})
# Chose how to run the calculation
result = run(
Phono3pyDist,
structure=structure,
parameters=ph_settings,
force_sets=load_node(81481), # load previous data
gp_chunks=Int(8))
print(result)
