def exportfamily(folder, group_name):
"""
Export a pseudopotential family into a folder.
Call without parameters to get some help.
"""
import os
from aiida.common.exceptions import NotExistent
from aiida.orm import DataFactory
# pylint: disable=invalid-name
UpfData = DataFactory('upf')
try:
group = UpfData.get_upf_group(group_name)
except NotExistent:
echo.echo_critical("upf family {} not found".format(group_name))
# pylint: disable=protected-access
for node in group.nodes:
dest_path = os.path.join(folder, node.filename)
if not os.path.isfile(dest_path):
with open(dest_path, 'w') as dest:
with node._get_folder_pathsubfolder.open(
node.filename) as source:
dest.write(source.read())
else:
echo.echo_warning("File {} is already present in the "
"destination folder".format(node.filename))
if auto_pseudos:
valid_pseudo_groups = UpfData.get_upf_groups(filter_elements=elements)
try:
pseudo_family = sys.argv[3]
except IndexError:
print >> sys.stderr, "Error, auto_pseudos set to True. You therefore need to pass as second parameter"
print >> sys.stderr, "the pseudo family name."
print >> sys.stderr, "Valid UPF families are:"
print >> sys.stderr, "\n".join("* {}".format(i.name)
for i in valid_pseudo_groups)
sys.exit(1)
try:
UpfData.get_upf_group(pseudo_family)
except NotExistent:
print >> sys.stderr, "auto_pseudos is set to True and pseudo_family='{}',".format(
pseudo_family)
print >> sys.stderr, "but no group with such a name found in the DB."
print >> sys.stderr, "Valid UPF groups are:"
print >> sys.stderr, ",".join(i.name for i in valid_pseudo_groups)
sys.exit(1)
parameters = ParameterData(
dict={
'CONTROL': {
'calculation': 'scf',
'restart_mode': 'from_scratch',
'wf_collect': True,
'tstress': True,
