def expand(tests, level):
from abipy.gw.codeinterfaces import get_all_ecuteps, get_all_nbands
new_tests = copy.deepcopy(tests)
for test in tests.keys():
if test in get_all_ecuteps():
ec = str(test)
ec_range = tests[ec]['test_range']
ec_step = ec_range[-1] - ec_range[-2]
if int(level / 2) == level / 2:
print('new ec wedge')
# even level of grid extension > new ec wedge
new_ec_range = (ec_range[-1] + int(level / 2 * ec_step),)
else:
print('new nb wedge')
# odd level of grid extension > new nb wedge
extension = tuple(range(ec_range[-1] + ec_step, ec_range[-1] + (1 + int((level - 1) / 2)) * ec_step, ec_step))
new_ec_range = ec_range + extension
new_tests[ec].update({'test_range': new_ec_range})
if test in get_all_nbands():
nb = str(test)
nb_range = tests[nb]['test_range']
nb_step = nb_range[-1] - nb_range[-2]
print(nb_step)
if int(level / 2) == level / 2:
# even level of grid extension > new ec wedge
extension = tuple(range(nb_range[-1] + nb_step, nb_range[-1] + (1 + int(level / 2)) * nb_step, nb_step))
new_nb_range = nb_range + extension
else:
# odd level of grid extension > new nb wedge
new_nb_range = (nb_range[-1] + int((level + 1) / 2 * nb_step),)
new_tests[nb].update({'test_range': new_nb_range})
print(new_tests)
return new_tests
def expand(tests, level):
from abipy.gw.codeinterfaces import get_all_ecuteps, get_all_nbands
new_tests = copy.deepcopy(tests)
for test in tests.keys():
if test in get_all_ecuteps():
ec = str(test)
ec_range = tests[ec]['test_range']
ec_step = ec_range[-1] - ec_range[-2]
if int(level / 2) == level / 2:
print('new ec wedge')
# even level of grid extension > new ec wedge
new_ec_range = (ec_range[-1] + int(level / 2 * ec_step), )
else:
print('new nb wedge')
# odd level of grid extension > new nb wedge
extension = tuple(
range(ec_range[-1] + ec_step, ec_range[-1] + (1 + int(
(level - 1) / 2)) * ec_step, ec_step))
new_ec_range = ec_range + extension
new_tests[ec].update({'test_range': new_ec_range})
if test in get_all_nbands():
nb = str(test)
nb_range = tests[nb]['test_range']
nb_step = nb_range[-1] - nb_range[-2]
print(nb_step)
if int(level / 2) == level / 2:
# even level of grid extension > new ec wedge
extension = tuple(
range(nb_range[-1] + nb_step,
nb_range[-1] + (1 + int(level / 2)) * nb_step,
nb_step))
new_nb_range = nb_range + extension
else:
# odd level of grid extension > new nb wedge
new_nb_range = (nb_range[-1] + int(
(level + 1) / 2 * nb_step), )
new_tests[nb].update({'test_range': new_nb_range})
print(new_tests)
return new_tests
def test_get_all_nbands(self):
"""
Testing functions related to code independed actions, number of bands
"""
self.assertEqual(set(get_all_nbands()), set(['nscf_nbands', 'NBANDS', 'new_code_nbands']))
def test_get_all_nbands(self):
self.assertEqual(set(get_all_nbands()),
set(['nscf_nbands', 'NBANDS', 'new_code_nbands']))
def test_get_all_nbands(self):
self.assertEqual(set(get_all_nbands()), set(['nscf_nbands', 'NBANDS', 'new_code_nbands']))
def test_get_all_nbands(self):
"""
Testing functions related to code independed actions, number of bands
"""
self.assertEqual(set(get_all_nbands()), set(['nscf_nbands', 'NBANDS', 'new_code_nbands']))