def sssp(aiida_profile, generate_upf_data):
"""Create an SSSP pseudo potential family from scratch."""
from aiida.common.constants import elements
from aiida.plugins import GroupFactory
aiida_profile.reset_db()
SsspFamily = GroupFactory('pseudo.family.sssp')
cutoffs = {}
stringency = 'standard'
with tempfile.TemporaryDirectory() as dirpath:
for values in elements.values():
element = values['symbol']
upf = generate_upf_data(element)
filename = os.path.join(dirpath, f'{element}.upf')
with open(filename, 'w+b') as handle:
with upf.open(mode='rb') as source:
handle.write(source.read())
handle.flush()
cutoffs[element] = {
'cutoff_wfc': 30.0,
'cutoff_rho': 240.0,
}
label = 'SSSP/1.1/PBE/efficiency'
family = SsspFamily.create_from_folder(dirpath, label)
family.set_cutoffs(cutoffs, stringency, unit='Ry')
return family
def sssp(generate_upf_data):
"""Create an SSSP pseudo potential family from scratch."""
from aiida.plugins import GroupFactory
SsspFamily = GroupFactory('pseudo.family.sssp') # pylint: disable=invalid-name
label = 'SSSP/1.1/PBE/efficiency'
try:
family = SsspFamily.objects.get(label=label)
except exceptions.NotExistent:
pass
else:
return family
cutoffs_dict = {'normal': {}}
with tempfile.TemporaryDirectory() as dirpath:
for values in elements.values():
element = values['symbol']
upf = generate_upf_data(element)
filename = os.path.join(dirpath, f'{element}.upf')
with open(filename, 'w+b') as handle:
with upf.open(mode='rb') as source:
handle.write(source.read())
handle.flush()
cutoffs_dict['normal'][element] = {'cutoff_wfc': 30., 'cutoff_rho': 240.}
family = SsspFamily.create_from_folder(dirpath, label)
for stringency, cutoffs in cutoffs_dict.items():
family.set_cutoffs(cutoffs, stringency, unit='Ry')
return family
def pseudo_dojo(aiida_profile, generate_psp8_data):
"""Create an PseudoDojo pseudo potential family from scratch."""
from aiida.common.constants import elements
from aiida.plugins import GroupFactory, DataFactory
aiida_profile.reset_db()
PseudoDojo = GroupFactory('pseudo.family.pseudo_dojo') # pylint: disable=invalid-name
Psp8Data = DataFactory('pseudo.psp8')
cutoffs = {}
stringency = 'standard'
with tempfile.TemporaryDirectory() as dirpath:
for values in elements.values():
element = values['symbol']
psp8 = generate_psp8_data(element)
filename = os.path.join(dirpath, f'{element}.psp8')
with open(filename, 'w+b') as handle:
with psp8.open(mode='rb') as source:
handle.write(source.read())
handle.flush()
cutoffs[element] = {
'cutoff_wfc': 36.0,
'cutoff_rho': 144.0,
}
label = 'PseudoDojo/0.4/PBE/SR/standard/psp8'
family = PseudoDojo.create_from_folder(dirpath, label, pseudo_type=Psp8Data)
family.set_cutoffs(cutoffs, stringency, unit='Ry')
return family