def uploadfamily(*args):
"""
Upload a new PSF-pseudopotential family.
Returns the numbers of files found and the number of nodes uploaded.
Call without parameters to get some help.
"""
print(args)
if not len(args) == 3 and not len(args) == 4:
print(("Usage:"), file=sys.stderr)
print(("./uploadfamily.py FOLDER_NAME <group_name> <group_description> "
"[OPTIONAL: --stop-if-existing]\n"), file=sys.stderr)
sys.exit(1)
folder = args[0]
group_name = args[1]
group_description = args[2]
stop_if_existing = False
if len(args) == 4:
if args[3] == "--stop-if-existing":
stop_if_existing = True
else:
print('Unknown directive: ' + args[3], file=sys.stderr)
sys.exit(1)
if (not os.path.isdir(folder)):
print('Cannot find directory: ' + folder, file=sys.stderr)
sys.exit(1)
files_found, files_uploaded = psf.upload_psf_family(
folder, group_name, group_description, stop_if_existing)
print("PSF files found: {}. New files uploaded: {}".format(
files_found, files_uploaded))
def psf_uploadfamily(folder, group_label, group_description, stop_if_existing):
"""
Create a new PSF family from a folder of PSF files.
THIS COMMAND IS DEPRECATED AND WILL BE REMOVED IN aiida-siesta v2.0.
Use `aiida-pseudo install` instead.
Returns the numbers of files found and the number of nodes uploaded.
Call without parameters to get some help.
"""
from aiida_siesta.data.psf import upload_psf_family
files_found, files_uploaded = upload_psf_family(folder, group_label, group_description, stop_if_existing)
echo.echo_success('PSF files found: {}. New files uploaded: {}'.format(files_found, files_uploaded))
def psf_uploadfamily(folder, group_label, group_description, stop_if_existing):
"""
Create a new PSF family from a folder of PSF files.
Returns the numbers of files found and the number of nodes uploaded.
Call without parameters to get some help.
"""
from aiida_siesta.data.psf import upload_psf_family
files_found, files_uploaded = upload_psf_family(folder, group_label,
group_description,
stop_if_existing)
echo.echo_success('PSF files found: {}. New files uploaded: {}'.format(
files_found, files_uploaded))
def uploadfamily(name, description, stop_if_existing, directory):
"""
Upload a collection of *.psf files from specified directory
to a new pseudopotential family.
Returns the numbers of files found and the number of nodes uploaded.
"""
from aiida import is_dbenv_loaded, load_dbenv
if not is_dbenv_loaded():
load_dbenv()
import aiida_siesta.data.psf as psf
files_found, files_uploaded = psf.upload_psf_family(
directory, name, description, stop_if_existing)
click.echo("PSF files found: {}. New files uploaded: {}".format(
files_found, files_uploaded))
# default basis
basis = ParameterData(
dict={
# 'pao-energy-shift': '100 meV',
# '%block pao-basis-sizes': """
# Si DZP """,
'%block pao-basis': block_pao_basis_content,
})
max_iterations = Int(5)
# upload pseudos
folder = './siesta-files'
pseudo_family = 'example-siesta-pps'
pseudo_family_desc = "Siesta Pseudopotentials for example structures"
files_found, files_uploaded = psf.upload_psf_family(folder,
pseudo_family,
pseudo_family_desc,
stop_if_existing=False)
pseudo_family = Str('example-siesta-pps')
print("PSF files found: {}. New files uploaded: {}").format(
files_found, files_uploaded)
# kwargs
kwargs = {}
for name in ('pseudo_family', 'parameters', 'settings', 'basis'):
kwargs[name] = locals()[name]